Consensus flow list

Isopropyl Oleate

fo-88de08f4d4e47f88

Identity

Type
Neutral molecule
CAS
112-11-8
EC
203-935-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Isopropyl Oleate

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 PZQSQRCNMZGWFT-QXMHVHEDSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C21H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3/h11-12,20H,4-10,13-19H2,1-3H3/b12-11-
Isomeric SMILES string chemrof:isomeric_smiles_string CCCCCCCC/C=C\CCCCCCCC(=O)OC(C)C
IUPAC name chemrof:IUPAC_name Isopropyl Oleate
Molecular formula chemrof:molecular_formula C21H40O2
Molecular mass chemrof:molecular_mass 324.549
Monoisotopic mass chemrof:monoisotopic_mass 324.302831
SMILES string chemrof:smiles_string CCCCCCCCC=CCCCCCCCC(=O)OC(C)C

Known URLs

10

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=112-11-8 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.578 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID801377882 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=50952 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/4152WNN49V enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J193.601H enrich_references.pubchem_identifier_url
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA07010671 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=4316 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5356108 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27258396 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
dc097f71-e2ba-4c3e-8698-49d7e461526e Environmental → Air → Aircraft cruise height EF 3.1 kg 4
c44e24cf-845e-422b-ae32-29b527ac7a7c Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
e7cc48e1-7201-42f0-ad00-2b9720df21e7 Environmental → Air → Indoor EF 3.1 kg 4
930254fc-ccc0-4b35-a2c2-5a66913741c4 Environmental → Air → Long-term EF 3.1 kg 0
965c147d-39d1-455b-bb96-fab929329c16 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
9e5320bc-fc6a-4fde-8d4e-f80edc3f8d69 Environmental → Air → Unknown EF 3.1 kg 4
a54b95cd-b73b-4a1a-afc8-aac62a041301 Environmental → Ground → Agricultural EF 3.1 kg 4
0327ea84-eace-4eac-be43-7dc9ff12b9c0 Environmental → Ground → Non-agricultural EF 3.1 kg 4
27618722-3f31-490f-aa44-116fa36165bd Environmental → Ground → Unknown EF 3.1 kg 4
8bb333b2-80fc-496d-b671-4a20b5c3edc0 Environmental → Water → Long-term EF 3.1 kg 0
30f9f6a1-f104-4bf1-9730-32a57b679fff Environmental → Water → Ocean EF 3.1 kg 4
88ac19f1-5af7-4675-bd98-a1c52e3d33b5 Environmental → Water → Surface water EF 3.1 kg 4
c4239889-6ce6-4e73-b26c-a0d71c5112dc 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-88de08f4d4e47f88",
  "prefLabel": [
    {
      "@value": "Isopropyl Oleate",
      "@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)-, 1-methylethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:112-11-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=112-11-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "9-Octadecenoic acid (Z)-, 1-methylethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:112-11-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=112-11-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Oleic acid, isopropyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:112-11-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=112-11-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C21H40O2"
      ],
      "attested_by": {
        "C21H40O2": [
          "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:5356108"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC/C=C\\CCCCCCCC(=O)OC(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "PZQSQRCNMZGWFT-QXMHVHEDSA-N"
      ],
      "attested_by": {
        "PZQSQRCNMZGWFT-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:5356108"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC/C=C\\CCCCCCCC(=O)OC(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCCCCCC=CCCCCCCCC(=O)OC(C)C"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Isopropyl Oleate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC/C=C\\CCCCCCCC(=O)OC(C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "semantic_typing.classify",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC/C=C\\CCCCCCCC(=O)OC(C)C"
          ],
          "prov:wasDerivedFrom": "smiles_string.stereochemistry_removed"
        }
      ],
      "attested_by": {
        "CCCCCCCC/C=C\\CCCCCCCC(=O)OC(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/C21H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3/h11-12,20H,4-10,13-19H2,1-3H3/b12-11-"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Isopropyl Oleate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC/C=C\\CCCCCCCC(=O)OC(C)C"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C21H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3/h11-12,20H,4-10,13-19H2,1-3H3/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": [
        "Isopropyl Oleate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Isopropyl Oleate"
        ]
      },
      "attested_by": {
        "Isopropyl Oleate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        324.549
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC/C=C\\CCCCCCCC(=O)OC(C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC/C=C\\CCCCCCCC(=O)OC(C)C"
          ]
        }
      ],
      "attested_by": {
        "324.549": [
          "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": [
        324.302831
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC/C=C\\CCCCCCCC(=O)OC(C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC/C=C\\CCCCCCCC(=O)OC(C)C"
          ]
        }
      ],
      "attested_by": {
        "324.302831": [
          "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)OC(C)C"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Isopropyl Oleate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC/C=C\\CCCCCCCC(=O)OC(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=J193.601H",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:5356108;CAS:112-11-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[112-11-8]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.003.578",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:5356108;CAS:112-11-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[112-11-8]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=112-11-8",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "112-11-8"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID801377882",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:5356108;CAS:112-11-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[112-11-8]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=50952",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:5356108;CAS:112-11-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[112-11-8]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/4152WNN49V",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:5356108;CAS:112-11-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[112-11-8]"
      }
    },
    {
      "@id": "https://lipidmaps.org/databases/lmsd/LMFA07010671",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:5356108;CAS:112-11-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[112-11-8]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/5356108",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:5356108;CAS:112-11-8"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[112-11-8]"
      }
    },
    {
      "@id": "https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=4316",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:5356108;CAS:112-11-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[112-11-8]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27258396",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:5356108;CAS:112-11-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[112-11-8]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0327ea84-eace-4eac-be43-7dc9ff12b9c0",
    "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": [
        "112-11-8"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=112-11-8"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=112-11-8"
        }
      ],
      "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": [
        "203-935-4"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=203-935-4"
      ],
      "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"
  ]
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.