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Methyl Hexanoate

fo-a397a38beb296f84

Identity

Type
Neutral molecule
CAS
106-70-7
EC
203-425-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Methyl Hexanoate

Alternative labels

9

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string NUKZAGXMHTUAFE-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3
IUPAC name chemrof:IUPAC_name Methyl Hexanoate
Molecular formula chemrof:molecular_formula C7H14O2
Molecular mass chemrof:molecular_mass 130.187
Monoisotopic mass chemrof:monoisotopic_mass 130.09938
SMILES string chemrof:smiles_string CCCCCC(=O)OC

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=106-70-7 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:77322 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.115 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0047616 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=5023 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/methyl-hexanoate enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/246364VPJS enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0035238 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J43.566J enrich_references.pubchem_identifier_url
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA07010433 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=4078 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7824 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1993 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/12537447 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23710076 enrich_references.chebi_xrefs
reaxys reaxys:1744683 enrich_references.chebi_xrefs
Wikidata https://www.wikidata.org/wiki/Q3135043 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Methyl_hexanoate enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
5441f7a7-f761-487d-a6fc-3cfc623a8277 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
81dc05f0-7105-44f9-80c7-9114005c236f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
fc5e38d9-b566-4bf7-af54-401bc3d788a5 Environmental → Air → Indoor EF 3.1 kg 4
73774ad6-b400-4841-802e-426f252b9353 Environmental → Air → Long-term EF 3.1 kg 0
6cf94d74-8ab9-4d55-92b7-a305b0e38a64 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
33ab49f9-6343-4b05-82d4-814b0bbf558a Environmental → Air → Unknown EF 3.1 kg 4
54f32308-6ea0-4e94-b246-ad87f5ac006a Environmental → Ground → Agricultural EF 3.1 kg 4
91168e22-d3ba-4ccf-ab95-98e0126f42d4 Environmental → Ground → Non-agricultural EF 3.1 kg 4
663cb08a-1c9f-43ac-a3e0-b1ee7ed15f6f Environmental → Ground → Unknown EF 3.1 kg 4
4bf7b9fe-dbfc-41ff-a6b7-7b8afc56667f Environmental → Water → Long-term EF 3.1 kg 0
adf078b1-57cf-4837-8229-b9f927c2f261 Environmental → Water → Ocean EF 3.1 kg 4
0f8389d7-38cb-452e-b54b-7182031cb0b6 Environmental → Water → Surface water EF 3.1 kg 4
cc35cdcc-58f2-4cce-9721-c26825da6d4c Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-a397a38beb296f84",
  "prefLabel": [
    {
      "@value": "Methyl Hexanoate",
      "@language": "en",
      "@lang": "en",
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      }
    }
  ],
  "altLabel": [
    {
      "@value": "Caproic acid methyl ester",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Caproic acid, methyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Hexanoic acid, methyl ester",
      "@language": "en",
      "@lang": "en",
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      }
    },
    {
      "@value": "Methyl caproate",
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        ],
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      }
    },
    {
      "@value": "Methyl capronate",
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      }
    },
    {
      "@value": "Methyl hexoate",
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    },
    {
      "@value": "Methyl hexylate",
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      }
    },
    {
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    },
    {
      "@value": "Pastell M 6",
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}

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You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

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