Glycerol Octanoate Decanoate

Decanoic acid, ester with 1,2,3-propanetriol octanoate
Glyceryl caprylate caprate

Property	Value
InChI2D key string chemrof:inchi2d_key_string	STORWMDPIHOSMF-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C10H20O2.C8H16O2.C3H8O3/c1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6-7-8(9)10;4-1-3(6)2-5/h2-9H2,1H3,(H,11,12);2-7H2,1H3,(H,9,10);3-6H,1-2H2
IUPAC name chemrof:IUPAC_name	capric acid;caprylic acid;glycerol, decanoic acid;glycerol;octanoic acid, decanoic acid;octanoic acid;propane-1,2,3-triol
Molecular formula chemrof:molecular_formula	C21H44O7
Molecular mass chemrof:molecular_mass	408.576
Monoisotopic mass chemrof:monoisotopic_mass	408.308704
SMILES string chemrof:smiles_string	CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.C(C(CO)O)O

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource	URL	Recorded by
CAS Common Chemistry	https://commonchemistry.cas.org/detail?cas_rn=65381-09-1	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.079.132	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.113.482	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.131.956	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.207.163	enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov	https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C83584	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/93356	enrich_references.pubchem_compound
rxnav.nlm.nih.gov	https://rxnav.nlm.nih.gov/id/rxnorm/1307310	enrich_references.pubchem_identifier_url
Wikidata	https://www.wikidata.org/wiki/Q126615672	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
8fe7bb99-a081-42df-b832-89d327d71d52	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
25e65c48-b74e-47ad-b3e6-5576a7f171aa	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
132758df-0ab3-419c-a463-9530434f7267	Environmental → Air → Indoor	EF 3.1	kg	2
a18c47e8-301c-4ba7-95ad-56cb0f19da85	Environmental → Air → Long-term	EF 3.1	kg	0
54e0f467-597d-4dd6-94c8-53abb7f996ee	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
6add98ad-e969-472f-9fa4-4efd93807819	Environmental → Air → Unknown	EF 3.1	kg	2
610ee206-f5e3-4d72-a924-9ce21165175a	Environmental → Ground → Agricultural	EF 3.1	kg	2
1b291fa9-e9fe-4bfe-96ab-53358d1bac22	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
b30fda62-4346-4796-83f6-b229650aa2b1	Environmental → Ground → Unknown	EF 3.1	kg	2
b7c0f0c5-cd0c-4066-9be1-a4fc3bd7fcbc	Environmental → Water → Long-term	EF 3.1	kg	0
821cdcb2-3414-4098-8036-0bc55f85587b	Environmental → Water → Ocean	EF 3.1	kg	2
37fc3024-07a4-4f6b-8cbf-e3463be839b7	Environmental → Water → Surface water	EF 3.1	kg	2
02ee79a2-9577-4a55-aa2a-18c0ac3031fa	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (58 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-0b0d3a111f7d7db2",
  "prefLabel": [
    {
      "@value": "Glycerol Octanoate Decanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Decanoic acid, ester with 1,2,3-propanetriol octanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:65381-09-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=65381-09-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Glyceryl caprylate caprate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:65381-09-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=65381-09-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C21H44O7"
      ],
      "attested_by": {
        "C21H44O7": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:93356"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.C(C(CO)O)O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "STORWMDPIHOSMF-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "STORWMDPIHOSMF-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:93356"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.C(C(CO)O)O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.C(C(CO)O)O"
      ],
      "attested_by": {
        "CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.C(C(CO)O)O": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "SMILES",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:93356"
          ],
          "prov:wasDerivedFrom": "pubchem.props.SMILES"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.C(C(CO)O)O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C10H20O2.C8H16O2.C3H8O3/c1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6-7-8(9)10;4-1-3(6)2-5/h2-9H2,1H3,(H,11,12);2-7H2,1H3,(H,9,10);3-6H,1-2H2"
      ],
      "attested_by": {
        "InChI=1S/C10H20O2.C8H16O2.C3H8O3/c1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6-7-8(9)10;4-1-3(6)2-5/h2-9H2,1H3,(H,11,12);2-7H2,1H3,(H,9,10);3-6H,1-2H2": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChI",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:93356"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChI"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.C(C(CO)O)O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "capric acid;caprylic acid;glycerol",
        "decanoic acid;glycerol;octanoic acid",
        "decanoic acid;octanoic acid;propane-1,2,3-triol"
      ],
      "attested_by": {
        "capric acid;caprylic acid;glycerol": [
          "enrich_references.pubchem_semantic"
        ],
        "decanoic acid;glycerol;octanoic acid": [
          "enrich_references.pubchem_semantic"
        ],
        "decanoic acid;octanoic acid;propane-1,2,3-triol": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "IUPAC name",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:93356"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        408.576
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.C(C(CO)O)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.C(C(CO)O)O"
          ]
        }
      ],
      "attested_by": {
        "408.576": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "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": [
        408.308704
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.C(C(CO)O)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.C(C(CO)O)O"
          ]
        }
      ],
      "attested_by": {
        "408.308704": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://chem.echa.europa.eu/100.079.132",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:93356;CAS:65381-09-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[65381-09-1]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.113.482",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:93356;CAS:65381-09-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[65381-09-1]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.131.956",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:93356;CAS:65381-09-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[65381-09-1]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.207.163",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:93356;CAS:65381-09-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[65381-09-1]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=65381-09-1",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:93356;CAS:65381-09-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[65381-09-1]"
      }
    },
    {
      "@id": "https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C83584",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:93356;CAS:65381-09-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[65381-09-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/93356",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:93356;CAS:65381-09-1"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[65381-09-1]"
      }
    },
    {
      "@id": "https://rxnav.nlm.nih.gov/id/rxnorm/1307310",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:93356;CAS:65381-09-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[65381-09-1]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q126615672",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:93356;CAS:65381-09-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[65381-09-1]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "02ee79a2-9577-4a55-aa2a-18c0ac3031fa",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "multi_component_neutral",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/MolecularComplex"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:wasDerivedFrom": "semantic_typing.rule.multi_component_neutral"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "65381-09-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=65381-09-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=65381-09-1"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "265-724-3"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=265-724-3"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/MolecularComplex"
  ]
}

You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

Glycerol Octanoate Decanoate

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard