Consensus flow list

4-(1,1-dimethylethyl)-cyclohexanone

fo-5c6c67d1ed16c395

Identity

Type
Neutral molecule
CAS
98-53-3
EC
202-678-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 4-(1,1-dimethylethyl)-cyclohexanone

Alternative labels

7

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string YKFKEYKJGVSEIX-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h8H,4-7H2,1-3H3
IUPAC name chemrof:IUPAC_name 4-(1,1-dimethylethyl)-cyclohexanone
Molecular formula chemrof:molecular_formula C10H18O
Molecular mass chemrof:molecular_mass 154.253
Monoisotopic mass chemrof:monoisotopic_mass 154.135765, 154.13577
SMILES string chemrof:smiles_string CC(C)(C)C1CCC(=O)CC1

Known URLs

12

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=98-53-3 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:188365 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.002.435 enrich_references.pubchem_identifier_url
ChemSpider https://www.chemspider.com/Chemical-Structure.7114.html enrich_references.chebi_xrefs
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7044394 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=73717 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3188541 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/4M45G11K23 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0059869 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J16.217E enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7392 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27260077 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
cf576807-c9c8-4520-bde7-6441fa913d29 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
326a314d-9530-4480-b666-03d52ba19527 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
3f6c0f27-974f-472e-9a1d-22499f293582 Environmental → Air → Indoor EF 3.1 kg 2
db484303-9897-4abd-9e18-5bbf90c87a48 Environmental → Air → Long-term EF 3.1 kg 0
cf3cfd82-10cc-49d6-86ce-4561d1813314 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
b4011b48-fe9d-473e-966f-e27e0ac0a455 Environmental → Air → Unknown EF 3.1 kg 2
d36b7471-1f83-420b-9a82-338ef4316dad Environmental → Ground → Agricultural EF 3.1 kg 2
8e2eb77a-4c62-431c-b4b6-12b63ddc1f97 Environmental → Ground → Non-agricultural EF 3.1 kg 2
33ee6317-375a-48e3-a7b6-209a731159c3 Environmental → Ground → Unknown EF 3.1 kg 2
41cefb4c-e74b-466e-9693-bbc586f86379 Environmental → Water → Long-term EF 3.1 kg 0
e9e6c816-1d17-4172-bc21-d76ef4339e76 Environmental → Water → Ocean EF 3.1 kg 2
1864b8bc-495f-4ea5-be12-127bdfee3a84 Environmental → Water → Surface water EF 3.1 kg 2
ffead2dc-c36a-420f-9bd0-be97a01af30f Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
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        "https://commonchemistry.cas.org/detail?cas_rn=98-53-3"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=98-53-3"
        }
      ],
      "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": [
        "202-678-5"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=202-678-5"
      ],
      "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"
  ]
}

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