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1-methylcyclohexanecarboxylic Acid

fo-fa68e6f252abf581

Identity

Type
Neutral molecule
CAS
1123-25-7
EC
214-371-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 1-methylcyclohexanecarboxylic Acid

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string REHQLKUNRPCYEW-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H14O2/c1-8(7(9)10)5-3-2-4-6-8/h2-6H2,1H3,(H,9,10)
IUPAC name chemrof:IUPAC_name 1-methylcyclohexanecarboxylic Acid
Molecular formula chemrof:molecular_formula C8H14O2
Molecular mass chemrof:molecular_mass 142.198
Monoisotopic mass chemrof:monoisotopic_mass 142.09938
SMILES string chemrof:smiles_string CC1(C(=O)O)CCCCC1

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=1123-25-7 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.013.066 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID10149979 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0243938 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J135.794H enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/70744 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q83015860 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
52135fdd-e609-4f7d-8904-4ffe14a9bc15 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
1525d637-5358-42a7-b91a-28068aca95fa Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
c4a3d324-6b95-4e32-9a7a-27e5e67735f5 Environmental → Air → Indoor EF 3.1 kg 2
490bfdb8-e5ba-4e20-abcb-e1512cfdc666 Environmental → Air → Long-term EF 3.1 kg 0
69664817-a110-461f-94fa-09e1b2aacd8c Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
a08ce058-82d0-4c60-9dcc-38bbe3697076 Environmental → Air → Unknown EF 3.1 kg 2
01af1428-8e04-498a-8028-dc224082c6ff Environmental → Ground → Agricultural EF 3.1 kg 2
fa64c5ed-efb5-4601-9de3-57e5a6592513 Environmental → Ground → Non-agricultural EF 3.1 kg 2
4fde9a52-48bc-437b-a521-c77de2c3c4e7 Environmental → Ground → Unknown EF 3.1 kg 2
8e3ad405-258e-4e25-9e70-15112d5c8648 Environmental → Water → Long-term EF 3.1 kg 0
87862c55-2bc5-437e-a94d-bf5c33767488 Environmental → Water → Ocean EF 3.1 kg 2
4133b486-6cfa-4511-8739-cf1c0a2b4353 Environmental → Water → Surface water EF 3.1 kg 2
d6bd7e06-597a-4c57-b714-e4649a6122e5 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-fa68e6f252abf581",
  "prefLabel": [
    {
      "@value": "1-methylcyclohexanecarboxylic Acid",
      "@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-Methyl-1-cyclohexanecarboxylic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1123-25-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1123-25-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-Methylcyclohexan-1-carboxylic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1123-25-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1123-25-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-Methylcyclohexylcarboxylic acid",
      "@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=1123-25-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cyclohexanecarboxylic acid, 1-methyl-",
      "@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=1123-25-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@value": [
        "C8H14O2"
      ],
      "attested_by": {
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        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
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      "provenance": [
        {
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        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
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      ],
      "attested_by": {
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        ]
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C8H14O2/c1-8(7(9)10)5-3-2-4-6-8/h2-6H2,1H3,(H,9,10)"
      ],
      "provenance": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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        }
      ],
      "attested_by": {
        "InChI=1S/C8H14O2/c1-8(7(9)10)5-3-2-4-6-8/h2-6H2,1H3,(H,9,10)": [
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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": [
        "1-methylcyclohexanecarboxylic Acid"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
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        "prov:hadPrimarySource": [
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        ]
      },
      "attested_by": {
        "1-methylcyclohexanecarboxylic Acid": [
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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": [
        {
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        },
        {
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      ],
      "attested_by": {
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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": [
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          ]
        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
        "142.09938": [
          "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=J135.794H",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
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      }
    },
    {
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        "prov:wasDerivedFrom": "pubchem.identifiers[1123-25-7]"
      }
    },
    {
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      "provenance": {
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        ],
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    },
    {
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1123-25-7]"
      }
    },
    {
      "@id": "https://hmdb.ca/metabolites/HMDB0243938",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "pubchem.identifiers[1123-25-7]"
      }
    },
    {
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[1123-25-7]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q83015860",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1123-25-7]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "01af1428-8e04-498a-8028-dc224082c6ff",
    "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": [
        "1123-25-7"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=1123-25-7"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
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        }
      ],
      "provenance": {
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        "prov:wasDerivedFrom": "cas_numbers"
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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"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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