Consensus flow list

6-methylheptan-2-one

fo-c9848fee07f212f7

Identity

Type
Neutral molecule
CAS
928-68-7
EC
213-179-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 6-methylheptan-2-one

Alternative labels

8

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string DPLGXGDPPMLJHN-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h7H,4-6H2,1-3H3
IUPAC name chemrof:IUPAC_name 6-methylheptan-2-one
Molecular formula chemrof:molecular_formula C8H16O
Molecular mass chemrof:molecular_mass 128.215
Monoisotopic mass chemrof:monoisotopic_mass 128.120115, 128.12012
SMILES string chemrof:smiles_string CC(=O)CCCC(C)C

Known URLs

13

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=928-68-7 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:184396 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.011.982 enrich_references.pubchem_identifier_url
ChemSpider https://www.chemspider.com/Chemical-Structure.12983.html enrich_references.chebi_xrefs
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7061302 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=39665 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/N203Q7UI56 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J7.176E enrich_references.pubchem_identifier_url
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMFA12000041 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA12000041 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=5447 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/13572 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27284399 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
7e19e9a1-2f73-4e1f-9a3c-57cd6d302910 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
44a6d4b8-8a8a-496a-adc9-de18a5c6d746 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
ca447c79-48de-4ce2-b3c7-68634345c308 Environmental → Air → Indoor EF 3.1 kg 2
4f360c67-73bc-4428-b4e9-7104801a22f9 Environmental → Air → Long-term EF 3.1 kg 0
8a205974-29ee-416c-b5c1-57b0b8677dc0 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
303e3ad7-f8fd-46bd-a5ea-d1570b64df4e Environmental → Air → Unknown EF 3.1 kg 2
218522a9-0ff4-4a04-b1e3-22b920f101aa Environmental → Ground → Agricultural EF 3.1 kg 2
ac78d898-9dbd-4503-b45a-f99e7371c5f6 Environmental → Ground → Non-agricultural EF 3.1 kg 2
34567d58-84d2-4771-a548-4a655a9eb266 Environmental → Ground → Unknown EF 3.1 kg 2
1d066595-61a6-4d40-af8d-7a769543311b Environmental → Water → Long-term EF 3.1 kg 0
0d48cb28-9408-45fb-9ada-15832675aa0c Environmental → Water → Ocean EF 3.1 kg 2
a816b526-8d78-4e7e-8140-ad3563f77211 Environmental → Water → Surface water EF 3.1 kg 2
49781dd9-8a85-449b-89ad-5f2e1f2b2bd0 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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    "seed_uuid": "0d48cb28-9408-45fb-9ada-15832675aa0c",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "928-68-7"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=928-68-7"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=928-68-7"
        }
      ],
      "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": [
        "213-179-7"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=213-179-7"
      ],
      "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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