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3,6-dimethylheptan-2-ol

fo-15ff1a19470def93

Identity

Type
Neutral molecule
CAS
1247790-47-1
EC
801-829-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 3,6-dimethylheptan-2-ol

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string NTDKHABICKZMPG-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C9H20O/c1-7(2)5-6-8(3)9(4)10/h7-10H,5-6H2,1-4H3
IUPAC name chemrof:IUPAC_name 3,6-dimethylheptan-2-ol
Molecular formula chemrof:molecular_formula C9H20O
Molecular mass chemrof:molecular_mass 144.258
Monoisotopic mass chemrof:monoisotopic_mass 144.151415
SMILES string chemrof:smiles_string CC(C)CCC(C)C(C)O

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=1247790-47-1 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.228.590 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID90889280 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.745.672A enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/19871663 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q82869122 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
0db65911-3053-4341-a220-79aa4332d194 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
ac940619-1505-470f-9b17-c9bbc45a5f98 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
751384b3-955e-4219-9f93-6350dca3ddb1 Environmental → Air → Indoor EF 3.1 kg 2
c6b6c73a-a31a-48c9-835e-ab6bae5c3901 Environmental → Air → Long-term EF 3.1 kg 0
b15b5f01-ca69-410e-b927-35bdfa79d82f Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
ee034774-09ff-4ec5-8494-39e95c30dabd Environmental → Air → Unknown EF 3.1 kg 2
23420b31-f014-40fd-946e-e7d2041d5b97 Environmental → Ground → Agricultural EF 3.1 kg 2
1d3bbd57-c9a1-4954-b555-45d22fbd0a0f Environmental → Ground → Non-agricultural EF 3.1 kg 2
4039ceb9-560a-4483-b354-46cb292fbfd5 Environmental → Ground → Unknown EF 3.1 kg 2
03a082eb-76d5-49af-ac25-35e26b9e046a Environmental → Water → Long-term EF 3.1 kg 0
e902c06b-f216-4535-a61c-3d852fc53edc Environmental → Water → Ocean EF 3.1 kg 2
3488f4b9-16a3-48a3-878e-0a85b18c4abb Environmental → Water → Surface water EF 3.1 kg 2
6e0f4c1c-7139-4edd-931f-937d0e1532f8 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-15ff1a19470def93",
  "prefLabel": [
    {
      "@value": "3,6-dimethylheptan-2-ol",
      "@language": "en",
      "@lang": "en",
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-Heptanol, 3,6-dimethyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=1247790-47-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3,6-Dimethyl-2-heptanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
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      }
    },
    {
      "@value": "Terpirosa",
      "@language": "en",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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    },
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      ],
      "attested_by": {
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      ],
      "provenance": {
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      },
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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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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        }
      ],
      "attested_by": {
        "144.151415": [
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        ]
      },
      "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=J3.745.672A",
      "provenance": {
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    {
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    },
    {
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      "provenance": {
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        "prov:wasDerivedFrom": "pubchem.identifiers[1247790-47-1]"
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "03a082eb-76d5-49af-ac25-35e26b9e046a",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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      }
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  },
  "classifications": {
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        "1247790-47-1"
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      "rdfs:seeAlso": [
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      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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      ],
      "provenance": {
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    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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