Consensus flow list

1-(4-chloro-phenyl)-2-methyl-but-3-en-1-ol

fo-19ad41b79ece7e9f

Identity

Type
NeutralMolecule
CAS
123989-31-1
EC
602-965-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 1-(4-chloro-phenyl)-2-methyl-but-3-en-1-ol

Alternative labels

6

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string UUZUQJOJASRJBK-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C11H13ClO/c1-3-8(2)11(13)9-4-6-10(12)7-5-9/h3-8,11,13H,1H2,2H3
IUPAC name chemrof:IUPAC_name 1-(4-chloro-phenyl)-2-methyl-but-3-en-1-ol
Molecular formula chemrof:molecular_formula C11H13ClO
Molecular mass chemrof:molecular_mass 196.677
Monoisotopic mass chemrof:monoisotopic_mass 196.065493
SMILES string chemrof:smiles_string C=CC(C)C(O)c1ccc(Cl)cc1

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=123989-31-1 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.116.821 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID701010223 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.034.013F enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11367605 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q83006390 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
5d5f223c-baa8-413c-93d2-fd1ee3557026 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
48377457-e0c4-4436-95a2-4c46960d3bf7 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
ba077622-57c4-449b-98df-602dba4c99e4 Environmental → Air → Indoor EF 3.1 kg 2
c61b2904-b3f6-4a23-b108-6f65c606957a Environmental → Air → Long-term EF 3.1 kg 0
bfc09795-8999-47ee-a75a-7bcd01ec7fe4 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
2eb95ed9-6d46-4430-b0de-847a79bd1e62 Environmental → Air → Unknown EF 3.1 kg 2
1d795df9-4061-4429-b7f7-a73ecb9675b3 Environmental → Ground → Agricultural EF 3.1 kg 2
1bc3a6a6-185c-42a7-8824-4fc316574978 Environmental → Ground → Non-agricultural EF 3.1 kg 2
6dcee981-8fa4-4b80-8555-92b04decf2c8 Environmental → Ground → Unknown EF 3.1 kg 2
18c21227-832a-4154-a67c-ccc911859b49 Environmental → Water → Long-term EF 3.1 kg 0
873c29cc-557a-482b-bdfc-5870cbe0eb7a Environmental → Water → Ocean EF 3.1 kg 2
b7f0b4f6-125d-4f47-95d6-eedaa779682b Environmental → Water → Surface water EF 3.1 kg 2
873ed373-4534-40cd-95c1-042aab810706 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-19ad41b79ece7e9f",
  "prefLabel": [
    {
      "@value": "1-(4-chloro-phenyl)-2-methyl-but-3-en-1-ol",
      "@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-(4-Chlorophenyl)-2-methylbut-3-en-1-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:123989-31-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=123989-31-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Methyl-4-(4-chlorophenyl)-but-1-en-4-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:123989-31-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=123989-31-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-(4-Chlorophenyl)-3-methyl-but-1-en-4-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:123989-31-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=123989-31-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Chloro-α-(1-methyl-2-propen-1-yl)benzenemethanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:123989-31-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=123989-31-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzenemethanol, 4-chloro-α-(1-methyl-2-propen-1-yl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:123989-31-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=123989-31-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzenemethanol, 4-chloro-α-(1-methyl-2-propenyl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:123989-31-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=123989-31-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C11H13ClO"
      ],
      "attested_by": {
        "C11H13ClO": [
          "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:11367605"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CC(C)C(O)c1ccc(Cl)cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "UUZUQJOJASRJBK-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "UUZUQJOJASRJBK-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:11367605"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CC(C)C(O)c1ccc(Cl)cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "C=CC(C)C(O)c1ccc(Cl)cc1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1-(4-chloro-phenyl)-2-methyl-but-3-en-1-ol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CC(C)C(O)c1ccc(Cl)cc1"
          ]
        }
      ],
      "attested_by": {
        "C=CC(C)C(O)c1ccc(Cl)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/C11H13ClO/c1-3-8(2)11(13)9-4-6-10(12)7-5-9/h3-8,11,13H,1H2,2H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1-(4-chloro-phenyl)-2-methyl-but-3-en-1-ol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CC(C)C(O)c1ccc(Cl)cc1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C11H13ClO/c1-3-8(2)11(13)9-4-6-10(12)7-5-9/h3-8,11,13H,1H2,2H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "1-(4-chloro-phenyl)-2-methyl-but-3-en-1-ol"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "1-(4-chloro-phenyl)-2-methyl-but-3-en-1-ol"
        ]
      },
      "attested_by": {
        "1-(4-chloro-phenyl)-2-methyl-but-3-en-1-ol": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        196.677
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C=C)C(C1=CC=C(C=C1)Cl)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CC(C)C(O)c1ccc(Cl)cc1"
          ]
        }
      ],
      "attested_by": {
        "196.677": [
          "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": [
        196.065493
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C=C)C(C1=CC=C(C=C1)Cl)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CC(C)C(O)c1ccc(Cl)cc1"
          ]
        }
      ],
      "attested_by": {
        "196.065493": [
          "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=J1.034.013F",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11367605;CAS:123989-31-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[123989-31-1]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.116.821",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11367605;CAS:123989-31-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[123989-31-1]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=123989-31-1",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11367605;CAS:123989-31-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[123989-31-1]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID701010223",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11367605;CAS:123989-31-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[123989-31-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/11367605",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11367605;CAS:123989-31-1"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[123989-31-1]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q83006390",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11367605;CAS:123989-31-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[123989-31-1]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "18c21227-832a-4154-a67c-ccc911859b49",
    "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": [
        "123989-31-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=123989-31-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=123989-31-1"
        }
      ],
      "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": [
        "602-965-9"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=602-965-9"
      ],
      "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.