2,4-dimethylpentan-3-ol

2,4-Dimethyl-3-hydroxypentane
2,4-Dimethyl-3-pentanol
2,4-Dimethyl-3-pentyl alcohol
3-Pentanol, 2,4-dimethyl-
Diisopropylcarbinol
Diisopropylmethanol
Diisopropylmethyl alcohol

Property	Value
InChI2D key string chemrof:inchi2d_key_string	BAYAKMPRFGNNFW-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C7H16O/c1-5(2)7(8)6(3)4/h5-8H,1-4H3
IUPAC name chemrof:IUPAC_name	2,4-dimethylpentan-3-ol
Molecular formula chemrof:molecular_formula	C7H16O
Molecular mass chemrof:molecular_mass	116.204
Monoisotopic mass chemrof:monoisotopic_mass	116.120115
SMILES string chemrof:smiles_string	CC(C)C(O)C(C)C

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=600-36-2	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.009.086	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID9022075	enrich_references.pubchem_identifier_url
dtp.cancer.gov	https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=8696	enrich_references.pubchem_identifier_url
ebi.ac.uk	https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2260956	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/N54K81P01F	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J95.491H	enrich_references.pubchem_identifier_url
metabolomicsworkbench.org	https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=127591	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/11752	enrich_references.pubchem_compound
Wikidata	https://www.wikidata.org/wiki/Q27284566	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
75e145d7-93d5-4650-9fc6-d0c1402617b6	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
1d03b0cf-7f1d-4a54-b744-751849cbe190	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
7466fe47-d5cb-4a51-b708-f0fa8e3c63d7	Environmental → Air → Indoor	EF 3.1	kg	2
53014892-8315-4a5e-9884-153bcb516ac3	Environmental → Air → Long-term	EF 3.1	kg	0
ffd0d41a-0152-42d0-8848-118c2f2bde81	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
50a41b3b-21d3-478f-abe6-4f73ed5f39fc	Environmental → Air → Unknown	EF 3.1	kg	2
ab45c893-50d2-46d6-aba1-504d54d6b087	Environmental → Ground → Agricultural	EF 3.1	kg	2
7a48e90a-9782-4810-a10a-73bfe03ec65e	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
9c0ee167-64af-41b5-bfae-cca8f947d0e6	Environmental → Ground → Unknown	EF 3.1	kg	2
2097a660-5309-488a-b6f5-376e03efd1b2	Environmental → Water → Long-term	EF 3.1	kg	0
a0453d11-558f-4210-a2de-b6fd9ab6168e	Environmental → Water → Ocean	EF 3.1	kg	2
f51fe3d3-ce53-4e0a-97d8-635db5c9103f	Environmental → Water → Surface water	EF 3.1	kg	2
d210a3b8-5aea-4f88-b769-25e8fcadf3ff	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (55 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-d5c53b15f845502e",
  "prefLabel": [
    {
      "@value": "2,4-dimethylpentan-3-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2,4-Dimethyl-3-hydroxypentane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:600-36-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=600-36-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,4-Dimethyl-3-pentanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:600-36-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=600-36-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,4-Dimethyl-3-pentyl alcohol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:600-36-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=600-36-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Pentanol, 2,4-dimethyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:600-36-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=600-36-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Diisopropylcarbinol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:600-36-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=600-36-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Diisopropylmethanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:600-36-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=600-36-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Diisopropylmethyl alcohol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:600-36-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=600-36-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C7H16O"
      ],
      "attested_by": {
        "C7H16O": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:11752"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC(C)C(O)C(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "BAYAKMPRFGNNFW-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "BAYAKMPRFGNNFW-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:11752"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC(C)C(O)C(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(C)C(O)C(C)C"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "2,4-dimethylpentan-3-ol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC(C)C(O)C(C)C"
          ]
        }
      ],
      "attested_by": {
        "CC(C)C(O)C(C)C": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C7H16O/c1-5(2)7(8)6(3)4/h5-8H,1-4H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "2,4-dimethylpentan-3-ol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC(C)C(O)C(C)C"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C7H16O/c1-5(2)7(8)6(3)4/h5-8H,1-4H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2,4-dimethylpentan-3-ol"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "2,4-dimethylpentan-3-ol"
        ]
      },
      "attested_by": {
        "2,4-dimethylpentan-3-ol": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        116.204
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC(C)C(C(C)C)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC(C)C(O)C(C)C"
          ]
        }
      ],
      "attested_by": {
        "116.204": [
          "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": [
        116.120115
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC(C)C(C(C)C)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC(C)C(O)C(C)C"
          ]
        }
      ],
      "attested_by": {
        "116.120115": [
          "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=J95.491H",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:11752;CAS:600-36-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[600-36-2]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.009.086",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:11752;CAS:600-36-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[600-36-2]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=600-36-2",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:11752;CAS:600-36-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[600-36-2]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID9022075",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:11752;CAS:600-36-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[600-36-2]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=8696",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:11752;CAS:600-36-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[600-36-2]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/N54K81P01F",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:11752;CAS:600-36-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[600-36-2]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/11752",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:11752;CAS:600-36-2"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[600-36-2]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2260956",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:11752;CAS:600-36-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[600-36-2]"
      }
    },
    {
      "@id": "https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=127591",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:11752;CAS:600-36-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[600-36-2]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27284566",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:11752;CAS:600-36-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[600-36-2]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "1d03b0cf-7f1d-4a54-b744-751849cbe190",
    "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": "brightway-flows",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "600-36-2"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=600-36-2"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=600-36-2"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "209-993-7"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=209-993-7"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "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

2,4-dimethylpentan-3-ol

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard