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5-Methyl-2-hexanone

fo-f4a9dcc93efc98b2

Identity

Type
Neutral molecule
CAS
110-12-3
EC
203-737-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for 5-Methyl-2-hexanone

Alternative labels

14

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string FFWSICBKRCICMR-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3
IUPAC name chemrof:IUPAC_name 5-Methyl-2-hexanone
Molecular formula chemrof:molecular_formula C7H14O
Molecular mass chemrof:molecular_mass 114.188
Monoisotopic mass chemrof:monoisotopic_mass 114.104465, 114.10447
SMILES string chemrof:smiles_string CC(=O)CCC(C)C

Known URLs

18

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=110-12-3 enrich_references.chebi_xrefs
cdc.gov https://www.cdc.gov/niosh-rtecs/MP3ABF10.html enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88432 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.399 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0815 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5021914 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL45354 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/6O4A4A5F28 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0031549 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J36.968C enrich_references.pubchem_identifier_url
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA12000037 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=5443 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/8034 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2302 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/17314143 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24023812 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24421258 enrich_references.chebi_xrefs
Wikidata https://www.wikidata.org/wiki/Q2152381 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
5680abd8-695f-43bf-b6ae-ee3099d5d689 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
02e0455d-9264-45e4-985b-bcb143846535 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
521d07b9-fa7c-473a-b3a5-bf8f68a452a5 Environmental → Air → Indoor EF 3.1 kg 4
950d0a50-65a8-46ba-97b0-8dd1b6d756b1 Environmental → Air → Long-term EF 3.1 kg 0
760007c8-7ec0-49c3-8a15-4708b3b0e7c3 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
30df7b3c-cb7d-4490-ad37-c425a0489e4b Environmental → Air → Unknown EF 3.1 kg 4
910115d9-9ec0-4c54-a7c0-2f30f67737b6 Environmental → Ground → Agricultural EF 3.1 kg 4
ddf85ea7-6468-49b3-9097-15d365ab8f19 Environmental → Ground → Non-agricultural EF 3.1 kg 4
c24dd42d-2321-4212-baf6-06f57f666a73 Environmental → Ground → Unknown EF 3.1 kg 4
d6676de6-f264-4ecd-b66d-5435e388f027 Environmental → Water → Long-term EF 3.1 kg 0
234de3e0-cb49-4f87-bef4-6e7e5169677f Environmental → Water → Ocean EF 3.1 kg 4
7a499c39-0da9-4459-aff7-5f2bb23e7ace Environmental → Water → Surface water EF 3.1 kg 4
5ba9f4a3-294e-4f6c-b3c0-6e6070cc2028 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-f4a9dcc93efc98b2",
  "prefLabel": [
    {
      "@value": "5-Methyl-2-hexanone",
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        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(CH3)2CHCH2CH2COCH3",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-Hexanone, 5-methyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-hexanone-5-methyl",
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    },
    {
      "@value": "2-Methyl-5-Hexanone",
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      }
    },
    {
      "@value": "3-Methylbutyl methyl ketone",
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    },
    {
      "@value": "5-methylhexan-2-one",
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        "prov:wasDerivedFrom": "original name retained as altLabel"
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    },
    {
      "@value": "5-Methylhexan-2-one [UN2302] [Flammable liquid]",
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    },
    {
      "@value": "Isoamyl methyl ketone",
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    },
    {
      "@value": "Isobutylacetone",
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    },
    {
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    },
    {
      "@value": "Methyl isoamyl ketone",
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    },
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