Consensus flow list

9-octadecenoic Acid (z)-, Isodecyl Ester

fo-594ea46f9720004d

Identity

Type
Neutral molecule
CAS
59231-34-4
EC
261-673-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 9-octadecenoic Acid (z)-, Isodecyl Ester

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string ODMZDMMTKHXXKA-QXMHVHEDSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C28H54O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-28(29)30-26-23-20-17-18-21-24-27(2)3/h11-12,27H,4-10,13-26H2,1-3H3/b12-11-
Isomeric SMILES string chemrof:isomeric_smiles_string CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCC(C)C
IUPAC name chemrof:IUPAC_name Isodecyl oleate
Molecular formula chemrof:molecular_formula C28H54O2
Molecular mass chemrof:molecular_mass 422.738
Monoisotopic mass chemrof:monoisotopic_mass 422.412381
SMILES string chemrof:smiles_string CCCCCCCCC=CCCCCCCCC(=O)OCCCCCCCC(C)C

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=59231-34-4 enrich_references.consensus_cas_link
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=67953-27-9 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.056.048 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.061.753 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID301009989 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/457Z43CVC5 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J317.303H enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6436737 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27258818 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
b24921ae-52b0-4b1e-8fd2-2cdf134d9951 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
d4be07ea-497a-48f9-a1c4-4fa61ce3575f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
e1b351b7-fe07-4ae8-a63e-b1f83303729c Environmental → Air → Indoor EF 3.1 kg 4
3abb6b5d-4a37-4e94-8581-6bbe8f3489c5 Environmental → Air → Long-term EF 3.1 kg 0
407a8259-5a09-4467-a4f9-b1717e56e031 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
8d909220-3d46-47f2-876f-e495d6e383bd Environmental → Air → Unknown EF 3.1 kg 4
2f153f07-d29e-4f6a-a59a-51f62e37d68b Environmental → Ground → Agricultural EF 3.1 kg 4
9267b4a0-3f40-45da-9dd9-a2ff0db69c18 Environmental → Ground → Non-agricultural EF 3.1 kg 4
2343d889-db0a-4ffd-aa43-c0ffe7400060 Environmental → Ground → Unknown EF 3.1 kg 4
30d626f2-ad02-4be1-ba8c-6445576bbe26 Environmental → Water → Long-term EF 3.1 kg 0
a1ac2757-be7e-4307-8f97-03c39a2416e1 Environmental → Water → Ocean EF 3.1 kg 4
68b3089a-468e-4f6a-97b8-aced761de226 Environmental → Water → Surface water EF 3.1 kg 4
17651d50-90d2-47a4-bf4c-f23d794f513c Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-594ea46f9720004d",
  "prefLabel": [
    {
      "@value": "9-octadecenoic Acid (z)-, Isodecyl Ester",
      "@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": "9-Octadecenoic acid (9Z)-, isodecyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:59231-34-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59231-34-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Isodecyl oleate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:59231-34-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59231-34-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Oleic acid, isodecyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:59231-34-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=59231-34-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C28H54O2"
      ],
      "attested_by": {
        "C28H54O2": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:6436737"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC/C=C\\CCCCCCCC(=O)OCCCCCCCC(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "ODMZDMMTKHXXKA-QXMHVHEDSA-N"
      ],
      "attested_by": {
        "ODMZDMMTKHXXKA-QXMHVHEDSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:6436737"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC/C=C\\CCCCCCCC(=O)OCCCCCCCC(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCCCCCC=CCCCCCCCC(=O)OCCCCCCCC(C)C"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Isodecyl oleate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC/C=C\\CCCCCCCC(=O)OCCCCCCCC(C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "semantic_typing.classify",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC/C=C\\CCCCCCCC(=O)OCCCCCCCC(C)C"
          ],
          "prov:wasDerivedFrom": "smiles_string.stereochemistry_removed"
        }
      ],
      "attested_by": {
        "CCCCCCCC/C=C\\CCCCCCCC(=O)OCCCCCCCC(C)C": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C28H54O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-28(29)30-26-23-20-17-18-21-24-27(2)3/h11-12,27H,4-10,13-26H2,1-3H3/b12-11-"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Isodecyl oleate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC/C=C\\CCCCCCCC(=O)OCCCCCCCC(C)C"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C28H54O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-28(29)30-26-23-20-17-18-21-24-27(2)3/h11-12,27H,4-10,13-26H2,1-3H3/b12-11-": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Isodecyl oleate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Isodecyl oleate"
        ]
      },
      "attested_by": {
        "Isodecyl oleate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        422.738
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC/C=C\\CCCCCCCC(=O)OCCCCCCCC(C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC/C=C\\CCCCCCCC(=O)OCCCCCCCC(C)C"
          ]
        }
      ],
      "attested_by": {
        "422.738": [
          "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": [
        422.412381
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC/C=C\\CCCCCCCC(=O)OCCCCCCCC(C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC/C=C\\CCCCCCCC(=O)OCCCCCCCC(C)C"
          ]
        }
      ],
      "attested_by": {
        "422.412381": [
          "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/isomeric_smiles_string": {
      "rdfs:label": "isomeric smiles string",
      "@value": [
        "CCCCCCCC/C=C\\CCCCCCCC(=O)OCCCCCCCC(C)C"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Isodecyl oleate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC/C=C\\CCCCCCCC(=O)OCCCCCCCC(C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "semantic_typing.classify",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:wasDerivedFrom": "smiles_string"
        }
      ]
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J317.303H",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6436737;CAS:59231-34-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[59231-34-4]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.056.048",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6436737;CAS:59231-34-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[59231-34-4]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.061.753",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6436737;CAS:59231-34-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[59231-34-4]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=59231-34-4",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "59231-34-4"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=67953-27-9",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6436737;CAS:59231-34-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[59231-34-4]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID301009989",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6436737;CAS:59231-34-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[59231-34-4]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/457Z43CVC5",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6436737;CAS:59231-34-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[59231-34-4]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/6436737",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6436737;CAS:59231-34-4"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[59231-34-4]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27258818",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:6436737;CAS:59231-34-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[59231-34-4]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "17651d50-90d2-47a4-bf4c-f23d794f513c",
    "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": [
        "59231-34-4"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=59231-34-4"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=59231-34-4"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "261-673-6"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=261-673-6"
      ],
      "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"
  ]
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.