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2-octyldodecyl Isooctadecanoate

fo-5b5ad10374b64f1e

Identity

Type
Neutral molecule
CAS
93803-87-3
EC
298-361-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 2-octyldodecyl Isooctadecanoate

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string QNJOVLAFLJQFBF-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C38H76O2/c1-5-7-9-11-13-21-25-29-33-37(32-28-24-12-10-8-6-2)35-40-38(39)34-30-26-22-19-17-15-14-16-18-20-23-27-31-36(3)4/h36-37H,5-35H2,1-4H3
IUPAC name chemrof:IUPAC_name 2-octyldodecyl Isooctadecanoate
Molecular formula chemrof:molecular_formula C38H76O2
Molecular mass chemrof:molecular_mass 565.024
Monoisotopic mass chemrof:monoisotopic_mass 564.584532
SMILES string chemrof:smiles_string CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC(C)C

Known URLs

5

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=93803-87-3 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.089.377 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/9VT64134L0 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/44147658 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27273284 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
6145a3c4-9c3f-433d-b49c-4d64a7a46607 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
b1742b3d-f43e-4119-8f9a-9cc4147534ac Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
331fc4c8-835c-42fc-851a-0f805713a3e0 Environmental → Air → Indoor EF 3.1 kg 4
655fb399-952b-4f55-aeb1-55bb1719f998 Environmental → Air → Long-term EF 3.1 kg 0
72b9a802-fb6a-4aef-a646-4b1baf45439c Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
b4a82b55-5447-4369-ad87-11d50d1fb18b Environmental → Air → Unknown EF 3.1 kg 4
c7a07064-7980-4c5a-adc8-268033764f3e Environmental → Ground → Agricultural EF 3.1 kg 4
a9f7802f-b01b-403d-beb4-e3b203eb3f7a Environmental → Ground → Non-agricultural EF 3.1 kg 4
6e038df3-bfe8-4000-b27c-3dd9b1668018 Environmental → Ground → Unknown EF 3.1 kg 4
18bef982-1411-4eab-b7d6-632d99acd38a Environmental → Water → Long-term EF 3.1 kg 0
4ce3c69f-554f-4e42-8d4f-25b85360c72f Environmental → Water → Ocean EF 3.1 kg 4
e5fd1c11-7599-4bdc-8697-bfb60bb12a51 Environmental → Water → Surface water EF 3.1 kg 4
72781636-b7b6-440a-8c93-83c3f9aa174a Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-5b5ad10374b64f1e",
  "prefLabel": [
    {
      "@value": "2-octyldodecyl Isooctadecanoate",
      "@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": "2-Octyldodecyl isostearate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=93803-87-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Isooctadecanoic acid, 2-octyldodecyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=93803-87-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C38H76O2"
      ],
      "attested_by": {
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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        "QNJOVLAFLJQFBF-UHFFFAOYSA-N"
      ],
      "attested_by": {
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      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
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          ],
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        },
        {
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            "CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC(C)C"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC(C)C"
          ]
        }
      ],
      "attested_by": {
        "CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC(C)C": [
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          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C38H76O2/c1-5-7-9-11-13-21-25-29-33-37(32-28-24-12-10-8-6-2)35-40-38(39)34-30-26-22-19-17-15-14-16-18-20-23-27-31-36(3)4/h36-37H,5-35H2,1-4H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2-octyldodecyl Isooctadecanoate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC(C)C"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C38H76O2/c1-5-7-9-11-13-21-25-29-33-37(32-28-24-12-10-8-6-2)35-40-38(39)34-30-26-22-19-17-15-14-16-18-20-23-27-31-36(3)4/h36-37H,5-35H2,1-4H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2-octyldodecyl Isooctadecanoate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "2-octyldodecyl Isooctadecanoate"
        ]
      },
      "attested_by": {
        "2-octyldodecyl Isooctadecanoate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        565.024
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC(C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC(C)C"
          ]
        }
      ],
      "attested_by": {
        "565.024": [
          "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": [
        564.584532
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC(C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC(C)C"
          ]
        }
      ],
      "attested_by": {
        "564.584532": [
          "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/100.089.377",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:44147658;CAS:93803-87-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[93803-87-3]"
      }
    },
    {
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      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "93803-87-3"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/9VT64134L0",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[93803-87-3]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/44147658",
      "provenance": {
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[93803-87-3]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27273284",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[93803-87-3]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "18bef982-1411-4eab-b7d6-632d99acd38a",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "93803-87-3"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=93803-87-3"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=93803-87-3"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "298-361-4"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=298-361-4"
      ],
      "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,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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