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3-(Heptanoyloxy)-2-(octanoyloxy)propyl dodecanoate

Flow Object IDfo-3e292c470ec42057
TypeConsensus
prefLabel
Label Language
3-(Heptanoyloxy)-2-(octanoyloxy)propyl dodecanoate en
Alt Labels
Label Language Provenance
Decanoic Acid, Mixed Esters With Heptanoic Acid, Octanoic Acid And Trimethylolpropane en —
CAS Numbers68130-53-0
EC Numbers268-596-7
Changes Applied13

Properties

Predicate Value
InChIKey QLFNMEAVIXLCHS-UHFFFAOYSA-N
InChI InChI=1S/C30H56O6/c1-4-7-10-13-14-15-16-18-20-23-29(32)35-26-27(25-34-28(31)22-19-12-9-6-3)36-30(33)24-21-17-11-8-5-2/h27H,4-26H2,1-3H3
IUPAC name (3-heptanoyloxy-2-octanoyloxy-propyl) dodecanoate, (3-heptanoyloxy-2-octanoyloxypropyl) dodecanoate, dodecanoic acid [3-(1-oxoheptoxy)-2-(1-oxooctoxy)propyl] ester, lauric acid (2-caprylyloxy-3-enanthyloxy-propyl) ester
Molecular formula C30H56O6
SMILES CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCCC

References

Linked Elementary Flows

UUID Source Unit Context LCIA Factors Consensus Changes
5e9f5af5… EF 3.1 kg Environmental → Air → Aircraft cruise height 4 1
c3dd0580… EF 3.1 kg Environmental → Air → Ground level → Rural (<1000 people/square mile) 0 1
cf1cb801… EF 3.1 kg Environmental → Air → Ground level → Urban (>1000 people/square mile) 4 1
6e52cd23… EF 3.1 kg Environmental → Air → High stack, >150 meters 4 1
4defb756… EF 3.1 kg Environmental → Air → Unknown 4 1
535a93bc… EF 3.1 kg Environmental → Air → Unknown 4 1
d99ea090… EF 3.1 kg Environmental → Ground → Agricultural 4 1
0976974d… EF 3.1 kg Environmental → Ground → Unknown 4 1
1ab7cdcc… EF 3.1 kg Environmental → Water → Ocean 4 1
a70c5c14… EF 3.1 kg Environmental → Water → Surface water 4 1
3805b584… EF 3.1 kg Environmental → Water → Unknown 4 1
▶

Changes Applied
Elementary Flow Field Old Value New Value Comment
0976974d… cas_match_labels — {"68130-53-0":"exactMatch"} group_key=decanoicacid,mixedesterswithheptanoicacid,octanoicacidandtrimethylolpropane||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory']; cas_sources={'68130-53-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-3e292c470ec42057: {'68130-53-0': 'exactMatch'}
1ab7cdcc… cas_match_labels — {"68130-53-0":"exactMatch"} group_key=decanoicacid,mixedesterswithheptanoicacid,octanoicacidandtrimethylolpropane||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory']; cas_sources={'68130-53-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-3e292c470ec42057: {'68130-53-0': 'exactMatch'}
3805b584… cas_match_labels — {"68130-53-0":"exactMatch"} group_key=decanoicacid,mixedesterswithheptanoicacid,octanoicacidandtrimethylolpropane||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory']; cas_sources={'68130-53-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-3e292c470ec42057: {'68130-53-0': 'exactMatch'}
4defb756… cas_match_labels — {"68130-53-0":"exactMatch"} group_key=decanoicacid,mixedesterswithheptanoicacid,octanoicacidandtrimethylolpropane||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory']; cas_sources={'68130-53-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-3e292c470ec42057: {'68130-53-0': 'exactMatch'}
535a93bc… cas_match_labels — {"68130-53-0":"exactMatch"} group_key=decanoicacid,mixedesterswithheptanoicacid,octanoicacidandtrimethylolpropane||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory']; cas_sources={'68130-53-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-3e292c470ec42057: {'68130-53-0': 'exactMatch'}
5acc2180… cas_match_labels — {"68130-53-0":"exactMatch"} group_key=decanoicacid,mixedesterswithheptanoicacid,octanoicacidandtrimethylolpropane||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory']; cas_sources={'68130-53-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-3e292c470ec42057: {'68130-53-0': 'exactMatch'}
5e9f5af5… cas_match_labels — {"68130-53-0":"exactMatch"} group_key=decanoicacid,mixedesterswithheptanoicacid,octanoicacidandtrimethylolpropane||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory']; cas_sources={'68130-53-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-3e292c470ec42057: {'68130-53-0': 'exactMatch'}
6e52cd23… cas_match_labels — {"68130-53-0":"exactMatch"} group_key=decanoicacid,mixedesterswithheptanoicacid,octanoicacidandtrimethylolpropane||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory']; cas_sources={'68130-53-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-3e292c470ec42057: {'68130-53-0': 'exactMatch'}
a70c5c14… cas_match_labels — {"68130-53-0":"exactMatch"} group_key=decanoicacid,mixedesterswithheptanoicacid,octanoicacidandtrimethylolpropane||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory']; cas_sources={'68130-53-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-3e292c470ec42057: {'68130-53-0': 'exactMatch'}
b69ccd18… cas_match_labels — {"68130-53-0":"exactMatch"} group_key=decanoicacid,mixedesterswithheptanoicacid,octanoicacidandtrimethylolpropane||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory']; cas_sources={'68130-53-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-3e292c470ec42057: {'68130-53-0': 'exactMatch'}
c3dd0580… cas_match_labels — {"68130-53-0":"exactMatch"} group_key=decanoicacid,mixedesterswithheptanoicacid,octanoicacidandtrimethylolpropane||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory']; cas_sources={'68130-53-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-3e292c470ec42057: {'68130-53-0': 'exactMatch'}
cf1cb801… cas_match_labels — {"68130-53-0":"exactMatch"} group_key=decanoicacid,mixedesterswithheptanoicacid,octanoicacidandtrimethylolpropane||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory']; cas_sources={'68130-53-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-3e292c470ec42057: {'68130-53-0': 'exactMatch'}
d99ea090… cas_match_labels — {"68130-53-0":"exactMatch"} group_key=decanoicacid,mixedesterswithheptanoicacid,octanoicacidandtrimethylolpropane||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory']; cas_sources={'68130-53-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-3e292c470ec42057: {'68130-53-0': 'exactMatch'}

Flow Object JSON

{
  "flow_object_id": "fo-3e292c470ec42057",
  "prefLabel": [
    {
      "@value": "3-(Heptanoyloxy)-2-(octanoyloxy)propyl dodecanoate",
      "@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": "Decanoic Acid, Mixed Esters With Heptanoic Acid, Octanoic Acid And Trimethylolpropane",
      "@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": [
        "C30H56O6"
      ],
      "rdfs:label": "Molecular formula",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:3085368"
        ],
        "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "QLFNMEAVIXLCHS-UHFFFAOYSA-N"
      ],
      "rdfs:label": "InChIKey",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:3085368"
        ],
        "prov:wasDerivedFrom": "pubchem.props.InChIKey"
      }
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCCC"
      ],
      "rdfs:label": "SMILES",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.props.SMILES"
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C30H56O6/c1-4-7-10-13-14-15-16-18-20-23-29(32)35-26-27(25-34-28(31)22-19-12-9-6-3)36-30(33)24-21-17-11-8-5-2/h27H,4-26H2,1-3H3"
      ],
      "rdfs:label": "InChI",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:3085368"
        ],
        "prov:wasDerivedFrom": "pubchem.props.InChI"
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "(3-heptanoyloxy-2-octanoyloxy-propyl) dodecanoate",
        "(3-heptanoyloxy-2-octanoyloxypropyl) dodecanoate",
        "dodecanoic acid [3-(1-oxoheptoxy)-2-(1-oxooctoxy)propyl] ester",
        "lauric acid (2-caprylyloxy-3-enanthyloxy-propyl) ester"
      ],
      "rdfs:label": "IUPAC name",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:3085368"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    }
  },
  "references": [
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=68130-53-0",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "68130-53-0"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/3085368",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:3085368;CAS:68130-53-0"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[68130-53-0]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0976974d-33cc-4f48-872b-ec0070c7db85",
    "seed_source": "EF 3.1"
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "68130-53-0"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=68130-53-0"
      ],
      "skos:exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=68130-53-0"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "268-596-7"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=268-596-7"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null
}