Consensus flow list

Identity

Type
Neutral molecule
CAS
474754-93-3
EC
448-250-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 2-hexyl-2 ‘-hydroxy-5 ‘methyldecananilide

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string OCUYZSSPVXWNDH-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C23H39NO2/c1-4-6-8-10-11-13-15-20(14-12-9-7-5-2)23(26)24-21-18-19(3)16-17-22(21)25/h16-18,20,25H,4-15H2,1-3H3,(H,24,26)
IUPAC name chemrof:IUPAC_name 2-hexyl-2 ‘-hydroxy-5 ‘methyldecananilide
Molecular formula chemrof:molecular_formula C23H39NO2
Molecular mass chemrof:molecular_mass 361.57
Monoisotopic mass chemrof:monoisotopic_mass 361.298079
SMILES string chemrof:smiles_string CCCCCCCCC(CCCCCC)C(=O)Nc1cc(C)ccc1O

Known URLs

6

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=474754-93-3 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.212.314 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID201249445 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.054.906H enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/58720637 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q126612942 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
5cb27bdf-dc5f-4c2d-802e-56b6a247aebe Environmental → Air → Aircraft cruise height EF 3.1 kg 4
06582cc8-a143-4b24-a6a3-3e9b70bcc12c Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
82d1a399-e68f-4324-ad00-9e9a60ff79d1 Environmental → Air → Indoor EF 3.1 kg 4
3afb34fe-2195-4915-a42c-c024d8fdda2b Environmental → Air → Long-term EF 3.1 kg 0
aacda18e-f799-43db-bb93-c6c705ff6167 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
7f246d06-214c-4dd9-9c63-900a436dd08c Environmental → Air → Unknown EF 3.1 kg 4
42560c97-9443-4fdb-9c22-811574dcdad1 Environmental → Ground → Agricultural EF 3.1 kg 4
10a15005-215c-4510-9f17-a4932f49314e Environmental → Ground → Non-agricultural EF 3.1 kg 4
18b03e9e-3b61-4ca5-845b-9f923ba8b5ce Environmental → Ground → Unknown EF 3.1 kg 4
efe40c86-91d1-489d-a101-3f8f4fc51214 Environmental → Water → Long-term EF 3.1 kg 0
98cc28f0-2bf1-4f58-8858-a171bd883208 Environmental → Water → Ocean EF 3.1 kg 4
122ecb53-857a-4b2f-81d9-1a8711dc23cc Environmental → Water → Surface water EF 3.1 kg 4
db2490a7-0a33-4c28-bb29-7f55080627db 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-425cee54a055abc3",
  "prefLabel": [
    {
      "@value": "2-hexyl-2 ‘-hydroxy-5 ‘methyldecananilide",
      "@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-Hexyl-N-(2-hydroxy-5-methylphenyl)decanamide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:474754-93-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=474754-93-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Decanamide, 2-hexyl-N-(2-hydroxy-5-methylphenyl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:474754-93-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=474754-93-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C23H39NO2"
      ],
      "attested_by": {
        "C23H39NO2": [
          "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": [
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          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCC(CCCCCC)C(=O)Nc1cc(C)ccc1O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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      "@value": [
        "OCUYZSSPVXWNDH-UHFFFAOYSA-N"
      ],
      "attested_by": {
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      },
      "rdfs:label": "InChIKey",
      "provenance": [
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        },
        {
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          "prov:hadPrimarySource": [
            "CCCCCCCCC(CCCCCC)C(=O)Nc1cc(C)ccc1O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCCCCCC(CCCCCC)C(=O)Nc1cc(C)ccc1O"
      ],
      "provenance": [
        {
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          "prov:hadPrimarySource": [
            "2-hexyl-2 ‘-hydroxy-5 ‘methyldecananilide"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCC(CCCCCC)C(=O)Nc1cc(C)ccc1O"
          ]
        }
      ],
      "attested_by": {
        "CCCCCCCCC(CCCCCC)C(=O)Nc1cc(C)ccc1O": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C23H39NO2/c1-4-6-8-10-11-13-15-20(14-12-9-7-5-2)23(26)24-21-18-19(3)16-17-22(21)25/h16-18,20,25H,4-15H2,1-3H3,(H,24,26)"
      ],
      "provenance": [
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        },
        {
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          "prov:hadPrimarySource": [
            "CCCCCCCCC(CCCCCC)C(=O)Nc1cc(C)ccc1O"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C23H39NO2/c1-4-6-8-10-11-13-15-20(14-12-9-7-5-2)23(26)24-21-18-19(3)16-17-22(21)25/h16-18,20,25H,4-15H2,1-3H3,(H,24,26)": [
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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-hexyl-2 ‘-hydroxy-5 ‘methyldecananilide"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "2-hexyl-2 ‘-hydroxy-5 ‘methyldecananilide"
        ]
      },
      "attested_by": {
        "2-hexyl-2 ‘-hydroxy-5 ‘methyldecananilide": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        361.57
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCC(CCCCCC)C(=O)NC1=C(C=CC(=C1)C)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCC(CCCCCC)C(=O)Nc1cc(C)ccc1O"
          ]
        }
      ],
      "attested_by": {
        "361.57": [
          "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": [
        361.298079
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCC(CCCCCC)C(=O)NC1=C(C=CC(=C1)C)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCC(CCCCCC)C(=O)Nc1cc(C)ccc1O"
          ]
        }
      ],
      "attested_by": {
        "361.298079": [
          "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=J2.054.906H",
      "provenance": {
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        "prov:wasDerivedFrom": "pubchem.identifiers[474754-93-3]"
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "06582cc8-a143-4b24-a6a3-3e9b70bcc12c",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      "provenance": {
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      }
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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": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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