Hexanoic Acid
fo-04fb3940a1007b35
Identity
- Type
- Neutral molecule
- CAS
- 142-62-1
- EC
- 205-550-7
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 56 across every transformer
Structure
Alternative labels
18- 1-hexanoic acid
- 1-pentanecarboxylic acid
- 6:0
- butylacetic acid
- C6:0
- caproic acid
- capronic acid
- CH3-[CH2]4-COOH
- Hexanoate
- hexoic acid
- Hexylic acid
- n-Caproic acid
- n-hexanoic acid
- n-hexoic acid
- n-hexylic acid
- Pentanecarboxylic acid
- pentiformic acid
- pentylformic acid
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | FUZZWVXGSFPDMH-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8) |
| IUPAC name chemrof:IUPAC_name | Hexanoic 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 | CCCCCC(=O)O |
Known URLs
34Where 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=142-62-1 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30776 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.005.046 | enrich_references.pubchem_identifier_url |
| chemicalsafety.ilo.org | https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=1167 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID7021607 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=8266 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL14184 | enrich_references.pubchem_identifier_url |
| ecmdb | ecmdb:ECMDB21229 | enrich_references.chebi_xrefs |
| femaflavor.org | https://www.femaflavor.org/flavor-library/hexanoic-acid | enrich_references.pubchem_identifier_url |
| gmelin | gmelin:185066 | enrich_references.chebi_xrefs |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/1F8SN134MX | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0000535 | enrich_references.chebi_xrefs |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.546A | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C01585 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C01585 | enrich_references.pubchem_identifier_url |
| knapsack | knapsack:C00001218 | enrich_references.chebi_xrefs |
| LIPID MAPS | https://www.lipidmaps.org/databases/lmsd/LMFA01010006 | enrich_references.chebi_xrefs |
| lipidmaps.org | https://lipidmaps.org/databases/lmsd/LMFA01010006 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=28 | enrich_references.pubchem_identifier_url |
| MetaCyc | https://metacyc.org/compound?orgid=META&id=HEXANOATE | enrich_references.chebi_xrefs |
| ncithesaurus.nci.nih.gov | https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C68330 | enrich_references.pubchem_identifier_url |
| pdb-ccd | pdb-ccd:6NA | enrich_references.chebi_xrefs |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/8892 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/erg/#2829 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=212980 | enrich_references.pubchem_identifier_url |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/10685018 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/1556177 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/24357269 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/24924750 | enrich_references.chebi_xrefs |
| reaxys | reaxys:773837 | enrich_references.chebi_xrefs |
| Wikidata | https://www.wikidata.org/wiki/Q422597 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Caproic_acid | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Hexanoic_acid | enrich_references.chebi_xrefs |
| ymdb | ymdb:YMDB01424 | enrich_references.chebi_xrefs |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 61a597b6-60e9-4004-b99e-d1ede09c0f3e | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| b0fb65f3-e531-463d-b4c1-fe129bb7dbee | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| eb661229-a904-4795-a413-61d44c60f33e | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| 8366300f-f4d8-4f68-9acd-619b4cef901c | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| e3973c90-f596-4481-8969-61d6260d913a | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| 0c09ad1f-8a46-45e6-bb54-078a197e7e66 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| da69ccd1-f6c0-47ef-9317-929f006f2d59 | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| 54771592-07df-4583-9935-bde4cbb002fd | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| 9eefe4ed-96c6-4a7d-b94e-2bc97726d57b | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| ddaebfd7-9b2e-430b-927b-9523654328df | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| cf6c7685-6d7b-42b5-a7fd-a288efccab27 | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 510b01d2-ace8-40df-b0dc-13809eca38ee | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| 9c773a7d-8913-4d2d-b7d0-00fd824d00f9 | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (56 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-04fb3940a1007b35",
"prefLabel": [
{
"@value": "Hexanoic Acid",
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],
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{
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{
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{
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},
{
"@value": "butylacetic acid",
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},
{
"@value": "C6:0",
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{
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{
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{
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{
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{
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},
{
"@value": "Hexylic acid",
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},
{
"@value": "n-Caproic acid",
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{
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},
{
"@value": "n-hexylic acid",
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},
{
"@value": "Pentanecarboxylic acid",
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}
},
{
"@value": "pentiformic acid",
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},
{
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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