Propanoic Acid, 2-hydroxy-, Octyl Ester

UUID 2bd5fdc9-7621-4222-9ec1-540ac2d26a4a

Flow Object ID fo-6efb6b3abe68bcfd

Source EF 3.1

Context Environmental → Water → Unknown

CAS Numbers 5464-71-1

prefLabel

Language	Value	Provenance
`en`	`Propanoic Acid, 2-hydroxy-, Octyl Ester`

altLabel ⓘ

Language	Value	Provenance
`en`	`Lactic acid, octyl ester`
`en`	`NSC 15443`
`en`	`Octyl (±)-lactate`
`en`	`Octyl lactate`

References

Shared Properties

Predicate	Value
InChIKey	`MQAQREONYKDKJC-UHFFFAOYSA-N, SFBIZPBTKROSDE-JTQLQIEISA-N, SFBIZPBTKROSDE-UHFFFAOYSA-N`
InChI	`InChI=1S/C11H22O3/c1-3-4-5-6-7-8-9-14-11(13)10(2)12/h10,12H,3-9H2,1-2H3, InChI=1S/C11H22O3/c1-3-4-5-6-7-8-9-14-11(13)10(2)12/h10,12H,3-9H2,1-2H3/t10-/m0/s1, InChI=1S/C17H13NO4/c18-17(20)16-9-14(19)13-7-6-12(8-15(13)22-16)21-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,20)`
IUPAC name	(2S)-2-hydroxypropanoic acid octyl ester, (2S)-2-hydroxypropionic acid octyl ester, 2-hydroxypropanoic acid octyl ester, 2-hydroxypropionic acid octyl ester, 4-oxidanylidene-7-phenylmethoxy-chromene-2-carboxamide, 4-oxo-7-phenylmethoxy-1-benzopyran-2-carboxamide, 4-oxo-7-phenylmethoxychromene-2-carboxamide, 7-benzoxy-4-keto-chromene-2-carboxamide, 7-benzyloxy-4-oxo-chromene-2-carboxamide, octyl (2S)-2-hydroxypropanoate, octyl (2S)-2-oxidanylpropanoate, octyl 2-hydroxypropanoate, octyl 2-oxidanylpropanoate
Molecular formula	`C11H22O3, C17H13NO4`
SMILES	`C1=CC=C(C=C1)COC2=CC3=C(C=C2)C(=O)C=C(O3)C(=O)N, CCCCCCCCOC(=O)C(C)O, CCCCCCCCOC(=O)[C@H](C)O`

Source List References

List	Version	Source Flow UUID	Source Flow Name
EF	3.1	`2bd5fdc9-7621-4222-9ec1-540ac2d26a4a`	propanoic acid, 2-hydroxy-, octyl ester

Concept Associations

Source List	Source Flow	Source Context	Unit	Match Type	Conversion	Provenance
EF 3.1	propanoic acid, 2-hydroxy-, octyl ester	Emissions/Emissions to water/Emissions to water, unspecified	kg	`exactMatch`	—

Consolidated Field Provenance

0 total PROV activity record(s) for this flow.

Field	Change Count	Latest Time	Transformers	Latest Comment
`altLabel`	1	`—`	consensus_match	group_key=propanoicacid,2-hydroxy-,octylester\|\|dimension=Environmental > media=Ground > geography=Unknown; cas=5464-71-1; added Common Chemistry CAS names as altLabel: Lactic acid, octyl ester, NSC 15443, Octyl (±)-lactate, Octyl lactate; object_uuid=fo-6efb6b3abe68bcfd
`cas_match_labels`	1	`—`	consensus_match	group_key=propanoicacid,2-hydroxy-,octylester\|\|dimension=Environmental > media=Ground > geography=Unknown; group_sources=['pubchem']; cas_sources={'5464-71-1': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-6efb6b3abe68bcfd: {'5464-71-1': 'exactMatch'}

Context Attributes

Attribute	Value
dimension	Environmental
media	Water
water_body	Unknown

Consensus Changes

Field	Old Value	New Value	Comment
`altLabel`	`None`	[{'@value': 'Lactic acid, octyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:5464-71-1', 'https://commonchemistry.cas.org/detail?cas_rn=5464-71-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'NSC 15443', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:5464-71-1', 'https://commonchemistry.cas.org/detail?cas_rn=5464-71-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Octyl (±)-lactate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:5464-71-1', 'https://commonchemistry.cas.org/detail?cas_rn=5464-71-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Octyl lactate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:5464-71-1', 'https://commonchemistry.cas.org/detail?cas_rn=5464-71-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}]	group_key=propanoicacid,2-hydroxy-,octylester\|\|dimension=Environmental > media=Ground > geography=Unknown; cas=5464-71-1; added Common Chemistry CAS names as altLabel: Lactic acid, octyl ester, NSC 15443, Octyl (±)-lactate, Octyl lactate; object_uuid=fo-6efb6b3abe68bcfd
`cas_match_labels`	`None`	`{'5464-71-1': 'exactMatch'}`	group_key=propanoicacid,2-hydroxy-,octylester\|\|dimension=Environmental > media=Ground > geography=Unknown; group_sources=['pubchem']; cas_sources={'5464-71-1': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-6efb6b3abe68bcfd: {'5464-71-1': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

{
  "uuid": "2bd5fdc9-7621-4222-9ec1-540ac2d26a4a",
  "name": null,
  "cas_numbers": [
    "5464-71-1"
  ],
  "ec_numbers": [],
  "context": {
    "dimension": "Environmental",
    "media": "Water",
    "water_body": "Unknown"
  },
  "general_comment": null,
  "synonyms": [],
  "unit": "kg",
  "lcia_methods": [
    {
      "method_uuid": "05316e7a-b254-4bea-9cf0-6bf33eb5c630",
      "name": "Ecotoxicity, freshwater",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 1809.0
    },
    {
      "method_uuid": "fd530f00-9325-424a-92ef-aaac67922fd9",
      "name": "Ecotoxicity, freshwater_organics",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 1809.0
    }
  ],
  "source": "EF 3.1",
  "identifier": "2bd5fdc9-7621-4222-9ec1-540ac2d26a4a",
  "input_datasets": [
    "EF 3.1"
  ],
  "source_refs": [
    {
      "list_name": "EF",
      "list_version": "3.1",
      "source_flow_uuid": "2bd5fdc9-7621-4222-9ec1-540ac2d26a4a",
      "source_flow_name": "propanoic acid, 2-hydroxy-, octyl ester",
      "source_metadata": {
        "input_file": "/home/cmutel/.local/share/consensus-flow-list/ef-31-flows.json",
        "input_dataset": "EF 3.1",
        "original_context": [
          "Emissions",
          "Emissions to water",
          "Emissions to water, unspecified"
        ]
      }
    }
  ],
  "prefLabel": [
    {
      "@value": "Propanoic Acid, 2-hydroxy-, Octyl Ester",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "_sources": {
    "prefLabel": "normalize_name_case",
    "name": "bootstrap_labels",
    "synonyms": "bootstrap_labels",
    "context": "default_context_mapping",
    "context_iri": "default_context_mapping",
    "unit_iri": "unit_normalization",
    "properties": "enrich_references",
    "skos:definition": "enrich_references",
    "references": "enrich_references",
    "altLabel": "consensus_match",
    "cas_match_labels": "consensus_match"
  },
  "context_iri": "https://vocab.brightway.one/flow-contexts/envi-wate-unkn",
  "unit_iri": "https://vocab.brightway.one/units/unit/KiloGM",
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C11H22O3",
        "C17H13NO4"
      ],
      "rdfs:label": "Molecular formula",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:95499",
          "CID:170994",
          "CID:214648"
        ],
        "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "MQAQREONYKDKJC-UHFFFAOYSA-N",
        "SFBIZPBTKROSDE-JTQLQIEISA-N",
        "SFBIZPBTKROSDE-UHFFFAOYSA-N"
      ],
      "rdfs:label": "InChIKey",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:95499",
          "CID:170994",
          "CID:214648"
        ],
        "prov:wasDerivedFrom": "pubchem.props.InChIKey"
      }
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "C1=CC=C(C=C1)COC2=CC3=C(C=C2)C(=O)C=C(O3)C(=O)N",
        "CCCCCCCCOC(=O)C(C)O",
        "CCCCCCCCOC(=O)[C@H](C)O"
      ],
      "rdfs:label": "SMILES",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:95499",
          "CID:170994",
          "CID:214648"
        ],
        "prov:wasDerivedFrom": "pubchem.props.SMILES"
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C11H22O3/c1-3-4-5-6-7-8-9-14-11(13)10(2)12/h10,12H,3-9H2,1-2H3",
        "InChI=1S/C11H22O3/c1-3-4-5-6-7-8-9-14-11(13)10(2)12/h10,12H,3-9H2,1-2H3/t10-/m0/s1",
        "InChI=1S/C17H13NO4/c18-17(20)16-9-14(19)13-7-6-12(8-15(13)22-16)21-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,20)"
      ],
      "rdfs:label": "InChI",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:95499",
          "CID:170994",
          "CID:214648"
        ],
        "prov:wasDerivedFrom": "pubchem.props.InChI"
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "(2S)-2-hydroxypropanoic acid octyl ester",
        "(2S)-2-hydroxypropionic acid octyl ester",
        "2-hydroxypropanoic acid octyl ester",
        "2-hydroxypropionic acid octyl ester",
        "4-oxidanylidene-7-phenylmethoxy-chromene-2-carboxamide",
        "4-oxo-7-phenylmethoxy-1-benzopyran-2-carboxamide",
        "4-oxo-7-phenylmethoxychromene-2-carboxamide",
        "7-benzoxy-4-keto-chromene-2-carboxamide",
        "7-benzyloxy-4-oxo-chromene-2-carboxamide",
        "octyl (2S)-2-hydroxypropanoate",
        "octyl (2S)-2-oxidanylpropanoate",
        "octyl 2-hydroxypropanoate",
        "octyl 2-oxidanylpropanoate"
      ],
      "rdfs:label": "IUPAC name",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:95499",
          "CID:170994",
          "CID:214648"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    }
  },
  "skos:definition": [],
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.586.942I",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:95499;CAS:5464-71-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[5464-71-1]"
      }
    },
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J70.523C",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:170994;CAS:5464-71-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[5464-71-1]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.051.839",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:170994;CAS:5464-71-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[5464-71-1]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=51191-33-4",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:170994;CAS:5464-71-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[5464-71-1]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=5464-71-1",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:95499;CAS:5464-71-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[5464-71-1]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID10187235",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:214648;CAS:5464-71-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[5464-71-1]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID50858750",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:95499;CAS:5464-71-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[5464-71-1]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID8074364",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:170994;CAS:5464-71-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[5464-71-1]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=15443",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:95499;CAS:5464-71-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[5464-71-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/170994",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:170994;CAS:5464-71-1"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[5464-71-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/214648",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:214648;CAS:5464-71-1"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[5464-71-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/95499",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:95499;CAS:5464-71-1"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[5464-71-1]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q81977034",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:170994;CAS:5464-71-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[5464-71-1]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q81986172",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:95499;CAS:5464-71-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[5464-71-1]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q83058854",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:214648;CAS:5464-71-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[5464-71-1]"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Lactic acid, octyl ester",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:5464-71-1",
          "https://commonchemistry.cas.org/detail?cas_rn=5464-71-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "NSC 15443",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:5464-71-1",
          "https://commonchemistry.cas.org/detail?cas_rn=5464-71-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Octyl (±)-lactate",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:5464-71-1",
          "https://commonchemistry.cas.org/detail?cas_rn=5464-71-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Octyl lactate",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:5464-71-1",
          "https://commonchemistry.cas.org/detail?cas_rn=5464-71-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "cas_match_labels": {
    "5464-71-1": "exactMatch"
  },
  "concept_associations": [
    {
      "@type": "xkos:ConceptAssociation",
      "xkos:sourceConcept": {
        "@id": "https://vocab.brightway.one/ef/3.1/flow/2bd5fdc9-7621-4222-9ec1-540ac2d26a4a",
        "skos:prefLabel": "propanoic acid, 2-hydroxy-, octyl ester",
        "context": "Emissions/Emissions to water/Emissions to water, unspecified",
        "qudt:unit": "kg"
      },
      "xkos:targetConcept": {
        "@id": "https://vocab.brightway.dev/elementary-flows/2bd5fdc9-7621-4222-9ec1-540ac2d26a4a"
      },
      "xkos:mapType": {
        "@id": "http://www.w3.org/2004/02/skos/core#exactMatch"
      },
      "provenance": {
        "prov:wasGeneratedBy": "build_concept_associations",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "https://eplca.jrc.ec.europa.eu/permalink/EF3_1/EF-v3.1.zip"
        ]
      }
    }
  ],
  "flow_object_id": "fo-6efb6b3abe68bcfd"
}