Consensus flow list

Identity

Type
Neutral molecule
CAS
7027-11-4
EC
411-490-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 3-cyano-3,5,5-trimethylcyclohexanone

Alternative labels

6

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string JJDFVIDVSCYKDS-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H15NO/c1-9(2)4-8(12)5-10(3,6-9)7-11/h4-6H2,1-3H3
IUPAC name chemrof:IUPAC_name 3-cyano-3,5,5-trimethylcyclohexanone
Molecular formula chemrof:molecular_formula C10H15NO
Molecular mass chemrof:molecular_mass 165.236
Monoisotopic mass chemrof:monoisotopic_mass 165.115364
SMILES string chemrof:smiles_string CC1(C)CC(=O)CC(C)(C#N)C1

Known URLs

8

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=7027-11-4 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.101.093 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8029284 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=171143 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/0IBM7D6DSA enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J23.556C enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/99068 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27236819 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
e49ba3fc-8662-4e62-a4f1-3cc5b57775ba Environmental → Air → Aircraft cruise height EF 3.1 kg 2
93abcc00-b7b2-4afa-830f-69c0aaef0294 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
d534694c-ac94-4aef-a63d-2ff25d789570 Environmental → Air → Indoor EF 3.1 kg 2
1b08aff6-27e0-4c69-922a-8ff951f5a4be Environmental → Air → Long-term EF 3.1 kg 0
dd955702-f43d-406c-ac3c-cc552c66a99e Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
87ae4d9e-4d37-41b2-9210-77fca2facbe9 Environmental → Air → Unknown EF 3.1 kg 2
f8245654-ec5c-4405-9712-2bbedb658887 Environmental → Ground → Agricultural EF 3.1 kg 2
bdf0f1f3-e778-4968-9b18-afe8d7ac0688 Environmental → Ground → Non-agricultural EF 3.1 kg 2
0ec85e4c-a521-47e7-9108-ca2440871b6e Environmental → Ground → Unknown EF 3.1 kg 2
79f23c7c-96b3-437b-aa28-2d87a1a295cb Environmental → Water → Long-term EF 3.1 kg 0
80cbdbba-a05b-439e-a687-9a4ed32057d7 Environmental → Water → Ocean EF 3.1 kg 2
69ecfa8e-6b16-4320-b698-6871a9acc788 Environmental → Water → Surface water EF 3.1 kg 2
d1d0b5b1-ff55-4b7d-8dbf-8fd6f56412f1 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-94a4df937a0a87ff",
  "prefLabel": [
    {
      "@value": "3-cyano-3,5,5-trimethylcyclohexanone",
      "@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": "1,3,3-Trimethyl-5-oxocyclohexane-1-carbonitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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          "https://commonchemistry.cas.org/detail?cas_rn=7027-11-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,3,3-Trimethyl-5-oxocyclohexanecarbonitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-(Cyanomethyl)-3,5,5-trimethyl-1-cyclohexanone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Oxo-1,5,5-trimethylcyclohexanecarbonitrile",
      "@language": "en",
      "@lang": "en",
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        ],
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      }
    },
    {
      "@value": "Cyclohexanecarbonitrile, 1,3,3-trimethyl-5-oxo-",
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    },
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}

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