Consensus flow list

Identity

Type
Molecular complex
CAS
65381-09-1
EC
265-724-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Glycerol Octanoate Decanoate

Alternative labels

2

Properties

PropertyValue
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

Known URLs

9

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.org https://www.wikidata.org/wiki/Q126615672 enrich_references.pubchem_identifier_url

Elementary flows

13
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

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-0b0d3a111f7d7db2",
  "prefLabel": [
    {
      "@value": "Glycerol Octanoate Decanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "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": "consensus-flow-list",
        "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": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@value": [
        "C21H44O7"
      ],
      "attested_by": {
        "C21H44O7": [
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        ]
      },
      "rdfs:label": "Molecular formula",
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        },
        {
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    },
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    },
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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      ],
      "attested_by": {
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      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
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      "rdfs:label": "Monoisotopic mass",
      "@value": [
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      "provenance": [
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          ]
        },
        {
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          "prov:hadPrimarySource": [
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          ]
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      ],
      "attested_by": {
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      },
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}

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