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Heptanoic Acid, Ester With 2-ethyl-2-(hydroxymethyl)-1,3-propanediol Pentanoate

2D structure
Flow Object IDfo-773fb80cdc0d837f
TypeConsensus
prefLabel
Label Language
Heptanoic Acid, Ester With 2-ethyl-2-(hydroxymethyl)-1,3-propanediol Pentanoate en
Alt Labels
Label Language Provenance
Trimethylolpropane heptanoate valerate en
CAS Numbers 67762-64-5
EC Numbers 267-029-0
Changes Applied26

Provenance

Field Value
Resolverhybrid_name_cas_v1
Seed SourceEF 3.1
Seed Flow001b0eb1-deed-490a-9bb2-f29e7d58b5ab

Properties

Predicate Value
InChIKey BHWBBAYOMXQXQH-UHFFFAOYSA-N, CIPBJDPIFXKOLJ-UHFFFAOYSA-N
InChI InChI=1S/C7H14O2.C6H14O3.C5H10O2/c1-2-3-4-5-6-7(8)9;1-2-6(3-7,4-8)5-9;1-2-3-4-5(6)7/h2-6H2,1H3,(H,8,9);7-9H,2-5H2,1H3;2-4H2,1H3,(H,6,7)
IUPAC name Trimethylolpropane heptanoate valerate
Molecular formula C18H34O5, C18H38O7
Molecular mass 330.465, 366.495
Monoisotopic mass 330.240624, 366.261754
SMILES CCC(CO)(CO)CO.CCCCC(=O)O.CCCCCCC(=O)O

References

Linked Elementary Flows

UUID Source Unit Context LCIA Factors Consensus Changes
80225d6f… EF 3.1 kg Environmental → Air → Aircraft cruise height 4 2
91d0da40… EF 3.1 kg Environmental → Air → Ground level → Rural (<1000 people/square mile) 0 2
b080d168… EF 3.1 kg Environmental → Air → Ground level → Urban (>1000 people/square mile) 4 2
6dd9aa52… EF 3.1 kg Environmental → Air → High stack, >150 meters 4 2
0894600f… EF 3.1 kg Environmental → Air → Unknown 4 2
3fccf08c… EF 3.1 kg Environmental → Air → Unknown 4 2
045dbb53… EF 3.1 kg Environmental → Ground → Agricultural 4 2
08d31edc… EF 3.1 kg Environmental → Ground → Unknown 4 2
d7312e7b… EF 3.1 kg Environmental → Water → Ocean 4 2
64ac5d87… EF 3.1 kg Environmental → Water → Surface water 4 2
38e0686c… EF 3.1 kg Environmental → Water → Unknown 4 2

Changes Applied

Elementary Flow Field Old Value New Value Comment
001b0eb1… altLabel [{"@value":"Trimethylolpropane heptanoate valerate","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:67762-64-5","https://commonchemistry.cas.org/detail?cas_rn=67762-64-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; cas=67762-64-5; added Common Chemistry CAS names as altLabel: Trimethylolpropane heptanoate valerate; object_uuid=fo-773fb80cdc0d837f
001b0eb1… cas_match_labels {"67762-64-5":"exactMatch"} group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'67762-64-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-773fb80cdc0d837f: {'67762-64-5': 'exactMatch'}
045dbb53… altLabel [{"@value":"Trimethylolpropane heptanoate valerate","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:67762-64-5","https://commonchemistry.cas.org/detail?cas_rn=67762-64-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; cas=67762-64-5; added Common Chemistry CAS names as altLabel: Trimethylolpropane heptanoate valerate; object_uuid=fo-773fb80cdc0d837f
045dbb53… cas_match_labels {"67762-64-5":"exactMatch"} group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'67762-64-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-773fb80cdc0d837f: {'67762-64-5': 'exactMatch'}
0894600f… altLabel [{"@value":"Trimethylolpropane heptanoate valerate","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:67762-64-5","https://commonchemistry.cas.org/detail?cas_rn=67762-64-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; cas=67762-64-5; added Common Chemistry CAS names as altLabel: Trimethylolpropane heptanoate valerate; object_uuid=fo-773fb80cdc0d837f
0894600f… cas_match_labels {"67762-64-5":"exactMatch"} group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'67762-64-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-773fb80cdc0d837f: {'67762-64-5': 'exactMatch'}
08d31edc… altLabel [{"@value":"Trimethylolpropane heptanoate valerate","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:67762-64-5","https://commonchemistry.cas.org/detail?cas_rn=67762-64-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; cas=67762-64-5; added Common Chemistry CAS names as altLabel: Trimethylolpropane heptanoate valerate; object_uuid=fo-773fb80cdc0d837f
08d31edc… cas_match_labels {"67762-64-5":"exactMatch"} group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'67762-64-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-773fb80cdc0d837f: {'67762-64-5': 'exactMatch'}
38e0686c… altLabel [{"@value":"Trimethylolpropane heptanoate valerate","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:67762-64-5","https://commonchemistry.cas.org/detail?cas_rn=67762-64-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; cas=67762-64-5; added Common Chemistry CAS names as altLabel: Trimethylolpropane heptanoate valerate; object_uuid=fo-773fb80cdc0d837f
38e0686c… cas_match_labels {"67762-64-5":"exactMatch"} group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'67762-64-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-773fb80cdc0d837f: {'67762-64-5': 'exactMatch'}
3fccf08c… altLabel [{"@value":"Trimethylolpropane heptanoate valerate","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:67762-64-5","https://commonchemistry.cas.org/detail?cas_rn=67762-64-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; cas=67762-64-5; added Common Chemistry CAS names as altLabel: Trimethylolpropane heptanoate valerate; object_uuid=fo-773fb80cdc0d837f
3fccf08c… cas_match_labels {"67762-64-5":"exactMatch"} group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'67762-64-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-773fb80cdc0d837f: {'67762-64-5': 'exactMatch'}
64ac5d87… altLabel [{"@value":"Trimethylolpropane heptanoate valerate","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:67762-64-5","https://commonchemistry.cas.org/detail?cas_rn=67762-64-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; cas=67762-64-5; added Common Chemistry CAS names as altLabel: Trimethylolpropane heptanoate valerate; object_uuid=fo-773fb80cdc0d837f
64ac5d87… cas_match_labels {"67762-64-5":"exactMatch"} group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'67762-64-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-773fb80cdc0d837f: {'67762-64-5': 'exactMatch'}
6dd9aa52… altLabel [{"@value":"Trimethylolpropane heptanoate valerate","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:67762-64-5","https://commonchemistry.cas.org/detail?cas_rn=67762-64-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; cas=67762-64-5; added Common Chemistry CAS names as altLabel: Trimethylolpropane heptanoate valerate; object_uuid=fo-773fb80cdc0d837f
6dd9aa52… cas_match_labels {"67762-64-5":"exactMatch"} group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'67762-64-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-773fb80cdc0d837f: {'67762-64-5': 'exactMatch'}
80225d6f… altLabel [{"@value":"Trimethylolpropane heptanoate valerate","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:67762-64-5","https://commonchemistry.cas.org/detail?cas_rn=67762-64-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; cas=67762-64-5; added Common Chemistry CAS names as altLabel: Trimethylolpropane heptanoate valerate; object_uuid=fo-773fb80cdc0d837f
80225d6f… cas_match_labels {"67762-64-5":"exactMatch"} group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'67762-64-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-773fb80cdc0d837f: {'67762-64-5': 'exactMatch'}
91d0da40… altLabel [{"@value":"Trimethylolpropane heptanoate valerate","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:67762-64-5","https://commonchemistry.cas.org/detail?cas_rn=67762-64-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; cas=67762-64-5; added Common Chemistry CAS names as altLabel: Trimethylolpropane heptanoate valerate; object_uuid=fo-773fb80cdc0d837f
91d0da40… cas_match_labels {"67762-64-5":"exactMatch"} group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'67762-64-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-773fb80cdc0d837f: {'67762-64-5': 'exactMatch'}
b080d168… altLabel [{"@value":"Trimethylolpropane heptanoate valerate","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:67762-64-5","https://commonchemistry.cas.org/detail?cas_rn=67762-64-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; cas=67762-64-5; added Common Chemistry CAS names as altLabel: Trimethylolpropane heptanoate valerate; object_uuid=fo-773fb80cdc0d837f
b080d168… cas_match_labels {"67762-64-5":"exactMatch"} group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'67762-64-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-773fb80cdc0d837f: {'67762-64-5': 'exactMatch'}
d7312e7b… altLabel [{"@value":"Trimethylolpropane heptanoate valerate","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:67762-64-5","https://commonchemistry.cas.org/detail?cas_rn=67762-64-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; cas=67762-64-5; added Common Chemistry CAS names as altLabel: Trimethylolpropane heptanoate valerate; object_uuid=fo-773fb80cdc0d837f
d7312e7b… cas_match_labels {"67762-64-5":"exactMatch"} group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'67762-64-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-773fb80cdc0d837f: {'67762-64-5': 'exactMatch'}
f5116d9c… altLabel [{"@value":"Trimethylolpropane heptanoate valerate","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:67762-64-5","https://commonchemistry.cas.org/detail?cas_rn=67762-64-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; cas=67762-64-5; added Common Chemistry CAS names as altLabel: Trimethylolpropane heptanoate valerate; object_uuid=fo-773fb80cdc0d837f
f5116d9c… cas_match_labels {"67762-64-5":"exactMatch"} group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'67762-64-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-773fb80cdc0d837f: {'67762-64-5': 'exactMatch'}

Flow Object JSON

{
  "flow_object_id": "fo-773fb80cdc0d837f",
  "prefLabel": [
    {
      "@value": "Heptanoic Acid, Ester With 2-ethyl-2-(hydroxymethyl)-1,3-propanediol Pentanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "prefLabel"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Trimethylolpropane heptanoate valerate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "altLabel"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C18H34O5",
        "C18H38O7"
      ],
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:106781"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(CO)(CO)CO.CCCCC(=O)O.CCCCCCC(=O)O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "BHWBBAYOMXQXQH-UHFFFAOYSA-N",
        "CIPBJDPIFXKOLJ-UHFFFAOYSA-N"
      ],
      "rdfs:label": "InChIKey",
      "provenance": [
        {
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          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(CO)(CO)CO.CCCCC(=O)O.CCCCCCC(=O)O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCC(CO)(CO)CO.CCCCC(=O)O.CCCCCCC(=O)O"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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          "prov:hadPrimarySource": [
            "Trimethylolpropane heptanoate valerate"
          ]
        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(CO)(CO)CO.CCCCC(=O)O.CCCCCCC(=O)O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C7H14O2.C6H14O3.C5H10O2/c1-2-3-4-5-6-7(8)9;1-2-6(3-7,4-8)5-9;1-2-3-4-5(6)7/h2-6H2,1H3,(H,8,9);7-9H,2-5H2,1H3;2-4H2,1H3,(H,6,7)"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Trimethylolpropane heptanoate valerate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(CO)(CO)CO.CCCCC(=O)O.CCCCCCC(=O)O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Trimethylolpropane heptanoate valerate"
      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Trimethylolpropane heptanoate valerate"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        "330.465",
        "366.495"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCC(=O)OCC(CC)(CO)COC(=O)CCCC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(CO)(CO)CO.CCCCC(=O)O.CCCCCCC(=O)O"
          ]
        }
      ],
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
        "330.240624",
        "366.261754"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCC(=O)OCC(CC)(CO)COC(=O)CCCC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(CO)(CO)CO.CCCCC(=O)O.CCCCCCC(=O)O"
          ]
        }
      ],
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://chem.echa.europa.eu/100.060.917",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:106781;CAS:67762-64-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[67762-64-5]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=67762-64-5",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "67762-64-5"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
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