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2-ethylhexyl Laurate

fo-a07b7bbd44f003f2

Identity

Type
Neutral molecule
CAS
20292-08-4
EC
243-697-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 2-ethylhexyl Laurate

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string LWLRMRFJCCMNML-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C20H40O2/c1-4-7-9-10-11-12-13-14-15-17-20(21)22-18-19(6-3)16-8-5-2/h19H,4-18H2,1-3H3
IUPAC name chemrof:IUPAC_name 2-ethylhexyl Laurate
Molecular formula chemrof:molecular_formula C20H40O2
Molecular mass chemrof:molecular_mass 312.538
Monoisotopic mass chemrof:monoisotopic_mass 312.302831
SMILES string chemrof:smiles_string CCCCCCCCCCCC(=O)OCC(CC)CCCC

Known URLs

7

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=20292-08-4 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.039.710 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID50864937 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/8J6M396U72 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J280.550B enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/89309 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27270620 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
051ab389-949b-4b81-9346-f391a9533335 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
3a57c738-eaab-48dc-9f64-deed06c59705 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
858d4692-a9d7-4459-bb66-65beea97567d Environmental → Air → Indoor EF 3.1 kg 4
6ab32779-1288-49d3-aa36-66160db0e8fb Environmental → Air → Long-term EF 3.1 kg 0
64717744-5b61-4020-b1cc-c1f3960067f6 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
f5834fcd-e616-4c60-996c-d55c6359be18 Environmental → Air → Unknown EF 3.1 kg 4
3cd6a929-2c39-4f14-8e10-748dee122864 Environmental → Ground → Agricultural EF 3.1 kg 4
a8f7848d-227e-430d-9e3c-7bcbbd38f23b Environmental → Ground → Non-agricultural EF 3.1 kg 4
a4ff757c-3f67-4d32-aca8-7e6e700df94c Environmental → Ground → Unknown EF 3.1 kg 4
85616c63-da34-4a61-b9d4-51515752a2d3 Environmental → Water → Long-term EF 3.1 kg 0
b9aea6e9-8522-4b1a-8640-84d537f5a08b Environmental → Water → Ocean EF 3.1 kg 4
a1367df2-305b-4206-88cf-1b9b8e1e99a6 Environmental → Water → Surface water EF 3.1 kg 4
f97433e8-0e6e-47d9-b381-f76136df1645 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-a07b7bbd44f003f2",
  "prefLabel": [
    {
      "@value": "2-ethylhexyl Laurate",
      "@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-Ethylhexyl dodecanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:20292-08-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=20292-08-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dodecanoic acid, 2-ethylhexyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:20292-08-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=20292-08-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Lauric acid, 2-ethylhexyl 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=20292-08-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Pastell 2H12",
      "@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=20292-08-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C20H40O2"
      ],
      "attested_by": {
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      },
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      "provenance": [
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        },
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          ]
        }
      ]
    },
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        {
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          "prov:hadPrimarySource": [
            "CCCCCCCCCCCC(=O)OCC(CC)CCCC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCCCCCCCCC(=O)OCC(CC)CCCC"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCC(=O)OCC(CC)CCCC"
          ]
        }
      ],
      "attested_by": {
        "CCCCCCCCCCCC(=O)OCC(CC)CCCC": [
          "opsin_iupac",
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        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C20H40O2/c1-4-7-9-10-11-12-13-14-15-17-20(21)22-18-19(6-3)16-8-5-2/h19H,4-18H2,1-3H3"
      ],
      "provenance": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCC(=O)OCC(CC)CCCC"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C20H40O2/c1-4-7-9-10-11-12-13-14-15-17-20(21)22-18-19(6-3)16-8-5-2/h19H,4-18H2,1-3H3": [
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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-ethylhexyl Laurate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ]
      },
      "attested_by": {
        "2-ethylhexyl Laurate": [
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        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
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      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCC(=O)OCC(CC)CCCC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCC(=O)OCC(CC)CCCC"
          ]
        }
      ],
      "attested_by": {
        "312.538": [
          "rdkit_post_consensus",
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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": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
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      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCC(=O)OCC(CC)CCCC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCC(=O)OCC(CC)CCCC"
          ]
        }
      ],
      "attested_by": {
        "312.302831": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J280.550B",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
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      }
    },
    {
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        "prov:wasDerivedFrom": "pubchem.identifiers[20292-08-4]"
      }
    },
    {
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      "provenance": {
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        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[20292-08-4]"
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    },
    {
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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      }
    },
    {
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        "prov:wasDerivedFrom": "pubchem.by_cas[20292-08-4]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27270620",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[20292-08-4]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "051ab389-949b-4b81-9346-f391a9533335",
    "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": [
        "20292-08-4"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=20292-08-4"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
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        }
      ],
      "provenance": {
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    "http://semanticscience.org/resource/CHEMINF_000447": {
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      "provenance": {
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        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "ec_numbers"
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    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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