Isocaproic acid
fo-c10d1f01bc499a2e
Identity
- Type
- Neutral molecule
- CAS
- 646-07-1
- EC
- 211-464-0
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 58 across every transformer
Structure
Alternative labels
11- 4,4-Dimethylbutanoic acid
- 4-Methyl-N-valeric acid
- 4-Methyl-pentanoic acid
- 4-Methyl-Valeric acid
- 4-methylpentanoic acid
- 4-methylvaleric Acid
- Isobutylacetic acid
- Isohexanoic acid
- Isohexoic acid
- Pentanoic acid, 4-methyl-
- Valeric acid, 4-methyl-
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | FGKJLKRYENPLQH-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) |
| IUPAC name chemrof:IUPAC_name | Isocaproic 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 | CC(C)CCC(=O)O |
Known URLs
24Where 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=646-07-1 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:74903 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.010.423 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID8060951 | enrich_references.pubchem_identifier_url |
| DrugBank | https://go.drugbank.com/drugs/DB03993 | enrich_references.chebi_xrefs |
| drugbank.ca | https://www.drugbank.ca/drugs/DB03993 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=4126 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1230308 | enrich_references.pubchem_identifier_url |
| femaflavor.org | https://www.femaflavor.org/flavor-library/4-methylpentanoic-acid | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/4G4U8JA28T | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0000689 | enrich_references.chebi_xrefs |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.720E | enrich_references.pubchem_identifier_url |
| kegg.jp | https://www.kegg.jp/entry/C21399 | enrich_references.pubchem_identifier_url |
| LIPID MAPS | https://www.lipidmaps.org/databases/lmsd/LMFA01020076 | enrich_references.chebi_xrefs |
| lipidmaps.org | https://lipidmaps.org/databases/lmsd/LMFA01020076 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=146 | enrich_references.pubchem_identifier_url |
| pdb-ccd | pdb-ccd:4MV | enrich_references.chebi_xrefs |
| platform.opentargets.org | https://platform.opentargets.org/drug/CHEMBL1230308 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/12587 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=530589 | enrich_references.pubchem_identifier_url |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/14446007 | enrich_references.chebi_xrefs |
| reaxys | reaxys:1741912 | enrich_references.chebi_xrefs |
| Wikidata | https://www.wikidata.org/wiki/Q19597905 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Isocaproic_acid | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 511a911d-4079-49bc-8417-e0a764e8b932 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| f81f7312-7e16-4a51-8a77-ad18d6164c34 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| f239cc34-684c-4b77-b6b3-bae4bf366274 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| d00b06a1-a4c1-430f-bd9a-0ba3808e2198 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| e4cf8212-d7d9-43e7-8a5c-d2cfd07d3327 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| a960cca3-d883-4835-9bbc-0c83ce4f3722 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 92018a75-b158-47f0-ae6d-88e76243bfbc | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| eccefae1-436c-4148-b06c-5d10d14b9737 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 8a316ad1-3889-4d7f-a5bd-7d58584da670 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 41c955e2-319c-4974-b238-624bf00d2512 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 34c24abb-c993-4b90-8c45-4b3efdd09354 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| ca5ef623-ab36-470d-b3c3-b5ea584ad9a7 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| f1cb1ae0-8e85-4eb7-8017-cf152ceeb42c | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (58 changes)
Full record
Flow object JSON
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Something wrong here?
- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
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