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2-methylvaleric Acid

fo-490fc0d66e36fcc6

Identity

Type
Neutral molecule
CAS
97-61-0
EC
202-594-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 2-methylvaleric Acid

Alternative labels

11

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string OVBFMEVBMNZIBR-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
IUPAC name chemrof:IUPAC_name 2-methylvaleric Acid
Molecular formula chemrof:molecular_formula C6H12O2
Molecular mass chemrof:molecular_mass 116.16
Monoisotopic mass chemrof:monoisotopic_mass 116.08373
SMILES string chemrof:smiles_string CCCC(C)C(=O)O

Known URLs

24

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=97-61-0 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:167644 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.002.360 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.209.696 enrich_references.pubchem_identifier_url
ChemSpider https://www.chemspider.com/Chemical-Structure.7064.html enrich_references.chebi_xrefs
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9021633 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=8406 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1204680 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/2-methylvaleric-acid enrich_references.pubchem_identifier_url
foodb.food foodb.food:FDB008203 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/26A19CG6J9 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0031580 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J36.574B enrich_references.pubchem_identifier_url
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMFA01020074 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA01020074 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=144 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7341 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=530587 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/20860033 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/29935244 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/7630382 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/869521 enrich_references.chebi_xrefs
reaxys reaxys:1720658 enrich_references.chebi_xrefs
Wikidata https://www.wikidata.org/wiki/Q27254086 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
4a71bf80-0049-44e7-964a-2ac6913edee9 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
fd1bfa79-b82c-46b6-b54c-997be423c361 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
5a29da97-ae6f-4246-b787-8f4138a6e92a Environmental → Air → Indoor EF 3.1 kg 2
931fd7b2-48ee-4ddd-ae6a-db6704cdae08 Environmental → Air → Long-term EF 3.1 kg 0
a8777513-b81a-4ceb-b709-910f8b84ae8e Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
57a090b8-e168-426c-8b77-0ba55f4e2311 Environmental → Air → Unknown EF 3.1 kg 2
759178ae-8995-450e-8d0d-814461a83189 Environmental → Ground → Agricultural EF 3.1 kg 2
268c048e-a2b8-4b40-b6a7-fdafc113872b Environmental → Ground → Non-agricultural EF 3.1 kg 2
234eca9e-5786-48c1-9ee8-a5402ce6303e Environmental → Ground → Unknown EF 3.1 kg 2
ce7ad62c-328c-4b08-8a32-b53d1e82d819 Environmental → Water → Long-term EF 3.1 kg 0
6121c4c7-3d53-4524-b332-ffd9657109ef Environmental → Water → Ocean EF 3.1 kg 2
293bc753-5d45-4d6f-b52e-f78595808109 Environmental → Water → Surface water EF 3.1 kg 2
fdfd32ae-7b23-411b-a388-b0650502473e Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-490fc0d66e36fcc6",
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  ],
  "altLabel": [
    {
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    },
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      "@value": "2-methyl-n-valeric acid",
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    },
    {
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