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1-(3,3-dimethylcyclohexyl)pent-4-en-1-one

fo-74f3926f2a727645

Identity

Type
Neutral molecule
CAS
56973-87-6
EC
422-330-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 1-(3,3-dimethylcyclohexyl)pent-4-en-1-one

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string OHYNEUHOSWPWLZ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H22O/c1-4-5-8-12(14)11-7-6-9-13(2,3)10-11/h4,11H,1,5-10H2,2-3H3
IUPAC name chemrof:IUPAC_name 1-(3,3-dimethylcyclohexyl)pent-4-en-1-one
Molecular formula chemrof:molecular_formula C13H22O
Molecular mass chemrof:molecular_mass 194.318
Monoisotopic mass chemrof:monoisotopic_mass 194.167065
SMILES string chemrof:smiles_string C=CCCC(=O)C1CCCC(C)(C)C1

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=56973-87-6 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.102.090 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.213.564 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2052231 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.583.383J enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6453423 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q72469705 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
1c5e4c55-9ac2-4bae-beaa-45ce32b71c52 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
9972d663-5385-4ea2-b4e9-1607ba040f4f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
208b24a4-cf42-4394-a5fb-4bcc37fc6dbb Environmental → Air → Indoor EF 3.1 kg 2
a148463e-53e0-414d-a3fc-77dbc85d07ba Environmental → Air → Long-term EF 3.1 kg 0
b359752c-1505-425f-b999-55b997d432df Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
37db4884-8e56-4cdc-8fda-2e2282c26ac7 Environmental → Air → Unknown EF 3.1 kg 2
fe352625-8e5a-4155-aa81-505efd809c17 Environmental → Ground → Agricultural EF 3.1 kg 2
7c60bc06-7cd6-4116-82a3-c42d45edeff1 Environmental → Ground → Non-agricultural EF 3.1 kg 2
f98671b2-3a97-4e42-89e4-5c91dc7af63a Environmental → Ground → Unknown EF 3.1 kg 2
247feabe-4f18-4885-905b-c93759b16ec0 Environmental → Water → Long-term EF 3.1 kg 0
9ba76b4f-cf5b-48b1-aa23-5ad315bd304a Environmental → Water → Ocean EF 3.1 kg 2
9ebb942e-661c-483f-b37f-ef2d6c7cf9c0 Environmental → Water → Surface water EF 3.1 kg 2
e2958044-713c-46b6-99c3-3d384c9426cb 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-74f3926f2a727645",
  "prefLabel": [
    {
      "@value": "1-(3,3-dimethylcyclohexyl)pent-4-en-1-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1-(3,3-Dimethylcyclohexyl)-4-penten-1-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-(3,3-Dimethylcyclohexyl)-pent-4-en-1-one",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Penten-1-one, 1-(3,3-dimethylcyclohexyl)-",
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      "@lang": "en",
      "provenance": {
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  "properties": {
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      "rdfs:label": "SMILES",
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    "https://w3id.org/chemrof/inchi2d_string": {
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    },
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      "rdfs:label": "Molecular mass",
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    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
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        },
        {
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          "prov:hadPrimarySource": [
            "C=CCCC(=O)C1CCCC(C)(C)C1"
          ]
        }
      ],
      "attested_by": {
        "194.167065": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
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  },
  "references": [
    {
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "1c5e4c55-9ac2-4bae-beaa-45ce32b71c52",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "provenance": {
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  },
  "classifications": {
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  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
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  ]
}

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