Hexanoate
PubChem CID
4398339
Structure
Molecular Formula
Synonyms
- Hexanoate
- caproate
- butylacetate
- hexoate
- n-hexanoate
Molecular Weight
115.15 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Dates
- Create:2004-09-16
- Modify:2025-01-18
Description
Hexanoate is a short-chain fatty acid anion that is the conjugate base of hexanoic acid (also known as caproic acid). It has a role as a human metabolite and a plant metabolite. It is a short-chain fatty acid anion, a straight-chain saturated fatty acid anion and a fatty acid anion 6:0. It is a conjugate base of a hexanoic acid.
Hexanoate (N-C6:0) is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
Chemical Structure Depiction
hexanoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/p-1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
FUZZWVXGSFPDMH-UHFFFAOYSA-M
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCCCC(=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C6H11O2-
Computed by PubChem 2.1 (PubChem release 2019.06.18)
123-86-4
- Bi(OHex)3
- bismuth(III)hexanoate
- calcium hexanoate
- calcium N-hexanoate
- caproate
- caproic acid
- caproic acid sodium salt
- capronic Acid
- hexanoate
- hexanoic acid
- hexanoic acid, barium salt
- hexanoic acid, calcium salt
- hexanoic acid, copper (2+) salt
- hexanoic acid, manganese (2+) salt
- hexanoic acid, nickel (2+) salt
- hexanoic acid, potassium salt
- hexanoic acid, rhodium (2+) salt
- hexanoic acid, sodium salt
- hexanoic acid, sodium salt (1:1)
- hexanoic acid, sodium salt, 1-(11)C-labeled
- n-caproic acid
- sodium caproate
- sodium capronate
- sodium hexanoate
- Hexanoate
- caproate
- butylacetate
- hexoate
- n-hexanoate
- Hexanoate anion
- 151-33-7
- Hexanoic acid, ion(1-)
- capronate
- hexylate
- pentylformate
- n-caproate
- n-hexoate
- n-hexylate
- 1-hexanoate
- 1-pentanecarboxylate
- Bi(OHex)3
- a hexonic acid
- pentanecarboxylate
- 1-pentacarboxylate
- nPnCO2 anion
- Hexanoate (n-C6:0)
- BDBM36174
- CHEBI:17120
- CH3-[CH2]4-COO(-)
- STL483825
- AKOS015907975
- A807936
- Q27102218
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
115.15 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
2.6
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
115.075904589 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
115.075904589 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
40.1 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
8
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
-1
Reference
Computed by PubChem
Property Name
Complexity
Property Value
63.4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2011.04.04)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=FUZZWVXGSFPDMH-UHFFFAOYSA-M
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- Risk Assessment Information System (RAIS)LICENSEThis work has been sponsored by the U.S. Department of Energy (DOE), Office of Environmental Management, Oak Ridge Operations (ORO) Office through a joint collaboration between United Cleanup Oak Ridge LLC (UCOR), Oak Ridge National Laboratory (ORNL), and The University of Tennessee, Ecology and Evolutionary Biology, The Institute for Environmental Modeling (TIEM). All rights reserved.https://rais.ornl.gov/Butylacetatehttps://rais.ornl.gov/cgi-bin/tools/TOX_search
- ChEBI
- E. coli Metabolome Database (ECMDB)
- Crystallography Open Database (COD)LICENSEAll data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.https://creativecommons.org/publicdomain/zero/1.0/
- Japan Chemical Substance Dictionary (Nikkaji)
- Nature Chemical Biology
- Rhea - Annotated Reactions DatabaseLICENSERhea has chosen to apply the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/). This means that you are free to copy, distribute, display and make commercial use of the database in all legislations, provided you credit (cite) Rhea.https://www.rhea-db.org/help/license-disclaimer
- Wikidata
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.htmlhexanoic acidhttps://www.ncbi.nlm.nih.gov/mesh/67037652
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 390268981https://pubchem.ncbi.nlm.nih.gov/substance/390268981
CONTENTS