Triacetate
PubChem CID
5459844
Structure
Molecular Formula
Synonyms
- Triacetic acid
- 3,5-dioxohexanoic acid
- Triacetate
- 2140-49-0
- Hexanoic acid, 3,5-dioxo-
Molecular Weight
144.12 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2004-09-16
- Modify:2025-01-11
Description
Triacetic acid is a dioxo monocarboxylic acid comprising hexanoic acid with the two oxo groups placed at the 3- and 5-positions. It is a dioxo monocarboxylic acid and a beta-diketone. It is a conjugate acid of a triacetate(1-).
Chemical Structure Depiction
3,5-dioxohexanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3H2,1H3,(H,9,10)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
ILJSQTXMGCGYMG-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CC(=O)CC(=O)CC(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C6H8O4
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
144.12 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
4
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
144.04225873 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
144.04225873 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
71.4 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
10
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
171
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)
Other Classes -> Organic Acids
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
See Caproic acid.
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=ILJSQTXMGCGYMG-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/4.0/3,5-Dioxohexanoic acidhttps://commonchemistry.cas.org/detail?cas_rn=2140-49-0
- ChemIDplusHexanoic acid, 3,5-dioxo-https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0002140490ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxHexanoic acid, 3,5-dioxo-https://comptox.epa.gov/dashboard/DTXSID20175668CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- ChEBI
- Haz-Map, Information on Hazardous Chemicals and Occupational DiseasesLICENSECopyright (c) 2022 Haz-Map(R). All rights reserved. Unless otherwise indicated, all materials from Haz-Map are copyrighted by Haz-Map(R). No part of these materials, either text or image may be used for any purpose other than for personal use. Therefore, reproduction, modification, storage in a retrieval system or retransmission, in any form or by any means, electronic, mechanical or otherwise, for reasons other than personal use, is strictly prohibited without prior written permission.https://haz-map.com/AboutHexanoic acid, 3,5-dioxo-https://haz-map.com/Agents/14635
- 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/citingTriacetic acidhttp://www.hmdb.ca/metabolites/HMDB0259137
- 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
- Metabolomics Workbench
- Springer Nature
- Wikidatatriacetic acidhttps://www.wikidata.org/wiki/Q27101972
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 392664922https://pubchem.ncbi.nlm.nih.gov/substance/392664922
- NCBI
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