Consensus flow list

Identity

Type
Neutral molecule
CAS
868839-23-0
EC
485-390-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 2-propylheptyl Octanoate

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string WHBKVWBGTBULQY-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C18H36O2/c1-4-7-9-10-12-15-18(19)20-16-17(13-6-3)14-11-8-5-2/h17H,4-16H2,1-3H3
IUPAC name chemrof:IUPAC_name 2-propylheptyl Octanoate
Molecular formula chemrof:molecular_formula C18H36O2
Molecular mass chemrof:molecular_mass 284.484
Monoisotopic mass chemrof:monoisotopic_mass 284.27153
SMILES string chemrof:smiles_string CCCCCCCC(=O)OCC(CCC)CCCCC

Known URLs

8

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=868839-23-0 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.105.495 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.113.974 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID501007165 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/991Z19V2OD enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11855339 enrich_references.pubchem_compound
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1427011 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27272163 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
6c71cdaa-5632-478a-b5b4-8062f6227f52 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
e148bfbe-e7fd-4711-8ef4-9f45a1269c79 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
1491899e-33fa-41e1-bc11-656b114e6e77 Environmental → Air → Indoor EF 3.1 kg 2
98e42d55-ed79-4db0-a408-2be489d34306 Environmental → Air → Long-term EF 3.1 kg 0
611423ef-e2f4-4574-8300-5312ebfcbcf4 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
904df3ef-c0e8-4b16-b3d2-912d56d3ae59 Environmental → Air → Unknown EF 3.1 kg 2
37c9d6e4-dcb5-4da3-bdfa-99b568e4c29f Environmental → Ground → Agricultural EF 3.1 kg 2
39ef3bd5-12c8-4943-9dc9-4b7ad4e8205a Environmental → Ground → Non-agricultural EF 3.1 kg 2
24bba868-5fa2-4965-984f-7c5eb805b563 Environmental → Ground → Unknown EF 3.1 kg 2
b698d374-303d-4824-8365-c4d23d80c3cb Environmental → Water → Long-term EF 3.1 kg 0
46f6f9c1-fe86-4aae-aa85-02066b8f1d7c Environmental → Water → Ocean EF 3.1 kg 2
172e0f3c-9b28-46d7-bf98-408e363ab634 Environmental → Water → Surface water EF 3.1 kg 2
abe0a32c-0edf-4e93-a238-7828d4d8609d Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-7b4d40f7775f93ce",
  "prefLabel": [
    {
      "@value": "2-propylheptyl Octanoate",
      "@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": "Cetiol SenSoft",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:868839-23-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=868839-23-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Octanoic acid, 2-propylheptyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:868839-23-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=868839-23-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C18H36O2"
      ],
      "attested_by": {
        "C18H36O2": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:11855339"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC(=O)OCC(CCC)CCCCC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "WHBKVWBGTBULQY-UHFFFAOYSA-N"
      ],
      "attested_by": {
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      },
      "rdfs:label": "InChIKey",
      "provenance": [
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          "prov:hadPrimarySource": [
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCCCCC(=O)OCC(CCC)CCCCC"
      ],
      "provenance": [
        {
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC(=O)OCC(CCC)CCCCC"
          ]
        }
      ],
      "attested_by": {
        "CCCCCCCC(=O)OCC(CCC)CCCCC": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C18H36O2/c1-4-7-9-10-12-15-18(19)20-16-17(13-6-3)14-11-8-5-2/h17H,4-16H2,1-3H3"
      ],
      "provenance": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC(=O)OCC(CCC)CCCCC"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C18H36O2/c1-4-7-9-10-12-15-18(19)20-16-17(13-6-3)14-11-8-5-2/h17H,4-16H2,1-3H3": [
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          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2-propylheptyl Octanoate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "2-propylheptyl Octanoate"
        ]
      },
      "attested_by": {
        "2-propylheptyl Octanoate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        284.484
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC(=O)OCC(CCC)CCCCC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC(=O)OCC(CCC)CCCCC"
          ]
        }
      ],
      "attested_by": {
        "284.484": [
          "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": [
        284.27153
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC(=O)OCC(CCC)CCCCC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC(=O)OCC(CCC)CCCCC"
          ]
        }
      ],
      "attested_by": {
        "284.27153": [
          "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/100.105.495",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
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    },
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    {
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "1491899e-33fa-41e1-bc11-656b114e6e77",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "reason": "",
      "types": [
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      "provenance": {
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  },
  "classifications": {
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      "rdfs:seeAlso": [
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      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
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  ]
}

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