2-methylcyclohexyl Acetate

Cyclohexanol, 2-methyl-, 1-acetate
Cyclohexanol, 2-methyl-, acetate
o-Methylcyclohexyl acetate

Property	Value
InChI2D key string chemrof:inchi2d_key_string	AKIIJALHGMKJEJ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C9H16O2/c1-7-5-3-4-6-9(7)11-8(2)10/h7,9H,3-6H2,1-2H3
IUPAC name chemrof:IUPAC_name	2-methylcyclohexyl Acetate
Molecular formula chemrof:molecular_formula	C9H16O2
Molecular mass chemrof:molecular_mass	156.225
Monoisotopic mass chemrof:monoisotopic_mass	156.11503
SMILES string chemrof:smiles_string	CC(=O)OC1CCCCC1C

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=5726-19-2	enrich_references.consensus_cas_link
chem.echa.europa.eu	https://chem.echa.europa.eu/100.024.756	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.217.374	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID70863609	enrich_references.pubchem_identifier_url
dtp.cancer.gov	https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=109144	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J44.177E	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/98345	enrich_references.pubchem_compound
Wikidata	https://www.wikidata.org/wiki/Q126609531	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
7cf0a9ed-761c-4589-98ca-80289181b620	Environmental → Air → Aircraft cruise height	EF 3.1	kg	4
ed170b41-8236-4a0f-bd85-a83f3ba4788c	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	4
f80e574a-9113-4d57-8774-075ab7df2179	Environmental → Air → Indoor	EF 3.1	kg	4
fcdcfd69-84b5-459a-a274-4826e753950c	Environmental → Air → Long-term	EF 3.1	kg	0
ac46d7b6-a4ed-4005-aa09-a111fd4b8084	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	4
d8e60ebe-9f86-4f0b-a91a-0f4afd141409	Environmental → Air → Unknown	EF 3.1	kg	4
055d5470-49e4-42a3-ae08-b435a05e0569	Environmental → Ground → Agricultural	EF 3.1	kg	4
658c479c-5fbd-4ca7-990a-7089728ebc38	Environmental → Ground → Non-agricultural	EF 3.1	kg	4
6bf420aa-6bd6-42fd-9934-0cb56c3366c7	Environmental → Ground → Unknown	EF 3.1	kg	4
000fed91-7130-42db-aa99-3849e99d6ef2	Environmental → Water → Long-term	EF 3.1	kg	0
142d6b4d-6102-4bd5-ba9a-b36e2ce3e1de	Environmental → Water → Ocean	EF 3.1	kg	4
b2cc280e-6236-4660-8e21-8e7d9ab6f57f	Environmental → Water → Surface water	EF 3.1	kg	4
eadbf428-a590-4a89-8c4d-1d1acd51bc38	Environmental → Water → Unknown	EF 3.1	kg	4

Everything that changed this substance (55 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-2615c21234056e3c",
  "prefLabel": [
    {
      "@value": "2-methylcyclohexyl Acetate",
      "@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": "Cyclohexanol, 2-methyl-, 1-acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:5726-19-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=5726-19-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cyclohexanol, 2-methyl-, acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:5726-19-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=5726-19-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "o-Methylcyclohexyl acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:5726-19-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=5726-19-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C9H16O2"
      ],
      "attested_by": {
        "C9H16O2": [
          "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:98345"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)OC1CCCCC1C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "AKIIJALHGMKJEJ-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "AKIIJALHGMKJEJ-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:98345"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)OC1CCCCC1C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(=O)OC1CCCCC1C"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2-methylcyclohexyl Acetate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)OC1CCCCC1C"
          ]
        }
      ],
      "attested_by": {
        "CC(=O)OC1CCCCC1C": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C9H16O2/c1-7-5-3-4-6-9(7)11-8(2)10/h7,9H,3-6H2,1-2H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2-methylcyclohexyl Acetate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)OC1CCCCC1C"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C9H16O2/c1-7-5-3-4-6-9(7)11-8(2)10/h7,9H,3-6H2,1-2H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2-methylcyclohexyl Acetate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "2-methylcyclohexyl Acetate"
        ]
      },
      "attested_by": {
        "2-methylcyclohexyl Acetate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        156.225
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1CCCCC1OC(=O)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)OC1CCCCC1C"
          ]
        }
      ],
      "attested_by": {
        "156.225": [
          "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": [
        156.11503
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1CCCCC1OC(=O)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)OC1CCCCC1C"
          ]
        }
      ],
      "attested_by": {
        "156.11503": [
          "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=J44.177E",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:98345;CAS:5726-19-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[5726-19-2]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.024.756",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:98345;CAS:5726-19-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[5726-19-2]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.217.374",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:98345;CAS:5726-19-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[5726-19-2]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=5726-19-2",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "5726-19-2"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID70863609",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:98345;CAS:5726-19-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[5726-19-2]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=109144",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:98345;CAS:5726-19-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[5726-19-2]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/98345",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:98345;CAS:5726-19-2"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[5726-19-2]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q126609531",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:98345;CAS:5726-19-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[5726-19-2]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "000fed91-7130-42db-aa99-3849e99d6ef2",
    "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": [
        "5726-19-2"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=5726-19-2"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=5726-19-2"
        }
      ],
      "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": [
        "227-231-1"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=227-231-1"
      ],
      "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"
  ]
}

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

2-methylcyclohexyl Acetate

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard