Brightway Flows 1.0
GitHub

4-methoxy-(4'-trifluoromethylbenzoyl)butane

fo-bc1b61566307afcc

Identity

Type
Neutral molecule
CAS
61718-80-7
EC
425-000-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 4-methoxy-(4'-trifluoromethylbenzoyl)butane

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string VYKSRLDHXQURKA-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H15F3O2/c1-18-9-3-2-4-12(17)10-5-7-11(8-6-10)13(14,15)16/h5-8H,2-4,9H2,1H3
IUPAC name chemrof:IUPAC_name 4-methoxy-(4'-trifluoromethylbenzoyl)butane
Molecular formula chemrof:molecular_formula C13H15F3O2
Molecular mass chemrof:molecular_mass 260.255
Monoisotopic mass chemrof:monoisotopic_mass 260.102414
SMILES string chemrof:smiles_string COCCCCC(=O)c1ccc(C(F)(F)F)cc1

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=61718-80-7 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.102.347 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID60210724 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/8D8A03845N enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J932.057A enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/527103 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27270215 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
3f27bd84-7a00-46f0-9095-a094239f4d1a Environmental → Air → Aircraft cruise height EF 3.1 kg 4
98ef0f03-f6a4-41c1-b7b9-e4afaab8b98c Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
9c25f261-58c4-40b3-a87d-f6ac74256702 Environmental → Air → Indoor EF 3.1 kg 4
58e8f2e3-f3d8-4b5d-9577-17ff80bf3c25 Environmental → Air → Long-term EF 3.1 kg 0
cdc32714-278a-402b-b561-775398945f08 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
f897b16f-c47f-46c4-a42e-3ad2a214dd54 Environmental → Air → Unknown EF 3.1 kg 4
dff762bf-a855-42e7-b007-844d664b9716 Environmental → Ground → Agricultural EF 3.1 kg 4
5bee25a5-d275-44e6-83a1-07e8ffbe3dcd Environmental → Ground → Non-agricultural EF 3.1 kg 4
d9c8f808-34a4-4c43-9f86-fe3598afe15f Environmental → Ground → Unknown EF 3.1 kg 4
ecc08f9f-45a0-40cf-9f5a-4315296fc51e Environmental → Water → Long-term EF 3.1 kg 0
2b820daf-32e0-4bae-9b6d-e08c302013d7 Environmental → Water → Ocean EF 3.1 kg 4
c19ba95b-e5cd-438d-a702-53b81cc377c8 Environmental → Water → Surface water EF 3.1 kg 4
082cfa1f-a20c-4bb2-89b2-ae05b2b4ea57 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-bc1b61566307afcc",
  "prefLabel": [
    {
      "@value": "4-methoxy-(4'-trifluoromethylbenzoyl)butane",
      "@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": "1-Pentanone, 5-methoxy-1-[4-(trifluoromethyl)phenyl]-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:61718-80-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=61718-80-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "5-Methoxy-1-[4-(trifluoromethyl)phenyl]-1-pentanone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:61718-80-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=61718-80-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Fluvoxketone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:61718-80-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=61718-80-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C13H15F3O2"
      ],
      "attested_by": {
        "C13H15F3O2": [
          "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:527103"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COCCCCC(=O)c1ccc(C(F)(F)F)cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "VYKSRLDHXQURKA-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "VYKSRLDHXQURKA-UHFFFAOYSA-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:527103"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COCCCCC(=O)c1ccc(C(F)(F)F)cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "COCCCCC(=O)c1ccc(C(F)(F)F)cc1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "4-methoxy-(4'-trifluoromethylbenzoyl)butane"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COCCCCC(=O)c1ccc(C(F)(F)F)cc1"
          ]
        }
      ],
      "attested_by": {
        "COCCCCC(=O)c1ccc(C(F)(F)F)cc1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C13H15F3O2/c1-18-9-3-2-4-12(17)10-5-7-11(8-6-10)13(14,15)16/h5-8H,2-4,9H2,1H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "4-methoxy-(4'-trifluoromethylbenzoyl)butane"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COCCCCC(=O)c1ccc(C(F)(F)F)cc1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C13H15F3O2/c1-18-9-3-2-4-12(17)10-5-7-11(8-6-10)13(14,15)16/h5-8H,2-4,9H2,1H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "4-methoxy-(4'-trifluoromethylbenzoyl)butane"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "4-methoxy-(4'-trifluoromethylbenzoyl)butane"
        ]
      },
      "attested_by": {
        "4-methoxy-(4'-trifluoromethylbenzoyl)butane": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        260.255
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COCCCCC(=O)C1=CC=C(C=C1)C(F)(F)F"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COCCCCC(=O)c1ccc(C(F)(F)F)cc1"
          ]
        }
      ],
      "attested_by": {
        "260.255": [
          "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": [
        260.102414
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COCCCCC(=O)C1=CC=C(C=C1)C(F)(F)F"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COCCCCC(=O)c1ccc(C(F)(F)F)cc1"
          ]
        }
      ],
      "attested_by": {
        "260.102414": [
          "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=J932.057A",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:527103;CAS:61718-80-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[61718-80-7]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.102.347",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:527103;CAS:61718-80-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[61718-80-7]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=61718-80-7",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:527103;CAS:61718-80-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[61718-80-7]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID60210724",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:527103;CAS:61718-80-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[61718-80-7]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/8D8A03845N",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:527103;CAS:61718-80-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[61718-80-7]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/527103",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:527103;CAS:61718-80-7"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[61718-80-7]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27270215",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:527103;CAS:61718-80-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[61718-80-7]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "082cfa1f-a20c-4bb2-89b2-ae05b2b4ea57",
    "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": [
        "61718-80-7"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=61718-80-7"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=61718-80-7"
        }
      ],
      "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": [
        "425-000-1"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=425-000-1"
      ],
      "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"
  ]
}

Something wrong here?

You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

Keyboard

?
Show or hide this map
/
Focus search
Esc
Close