3-Oxohexanoic acid
PubChem CID
439658
Structure
Molecular Formula
Synonyms
- 3-Oxohexanoic acid
- 4380-91-0
- Hexanoic acid, 3-oxo-
- 3-oxo-hexanoic acid
- 3-ketohexanoic acid
Molecular Weight
130.14 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2005-06-24
- Modify:2025-01-18
Description
3-oxohexanoic acid is a 3-oxo monocarboxylic acid. It is functionally related to a hexanoic acid.
Chemical Structure Depiction
3-oxohexanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
BDCLDNALSPBWPQ-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CCCC(=O)CC(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C6H10O3
Computed by PubChem 2.2 (PubChem release 2024.11.20)
- 3-Oxohexanoic acid
- 4380-91-0
- Hexanoic acid, 3-oxo-
- 3-oxo-hexanoic acid
- 3-ketohexanoic acid
- butanoylacetic acid
- 3-keto-n-caproic acid
- GE57VKD6VZ
- 3-Oxidanylidenehexanoic acid
- 2-oxopentanecarboxylic acid
- ss-Ketocapronsaure
- 3-Oxohexanoicacid
- UNII-GE57VKD6VZ
- SCHEMBL81438
- CHEBI:28422
- DTXSID20331429
- BDCLDNALSPBWPQ-UHFFFAOYSA-N
- LMFA01060008
- AKOS006377428
- C02122
- Q27103689
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
130.14 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
0.5
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
130.062994177 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
130.062994177 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
54.4 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
9
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
117
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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 2021.10.14)
Solid
Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106]
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 Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
PubMed Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=BDCLDNALSPBWPQ-UHFFFAOYSA-N
- 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/4.0/3-Oxohexanoic acidhttps://commonchemistry.cas.org/detail?cas_rn=4380-91-0
- ChemIDplus3-Ketohexanoic acidhttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0004380910ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox3-Oxohexanoic acidhttps://comptox.epa.gov/dashboard/DTXSID20331429CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linking3-KETOHEXANOIC ACIDhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/GE57VKD6VZ
- Human Metabolome Database (HMDB)LICENSEHMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.http://www.hmdb.ca/citing3-Oxohexanoic acidhttp://www.hmdb.ca/metabolites/HMDB0010717
- ChEBI3-oxohexanoic acidhttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28422
- FooDBLICENSEFooDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (FooDB) and the original publication.https://foodb.ca/about3-Oxohexanoic acidhttps://foodb.ca/compounds/FDB027867
- Japan Chemical Substance Dictionary (Nikkaji)
- KEGGLICENSEAcademic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial licensehttps://www.kegg.jp/kegg/legal.html
- LIPID MAPSLipid Classificationhttps://www.lipidmaps.org/
- Metabolomics Workbench3-keto-n-caproic acidhttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=1532
- Springer Nature
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- Wikidata3-oxohexanoic acidhttps://www.wikidata.org/wiki/Q27103689
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403030795https://pubchem.ncbi.nlm.nih.gov/substance/403030795
CONTENTS