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2140-49-0 molecular structure
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3,5-dioxohexanoic acid

ChemBase ID: 178844
Molecular Formular: C6H8O4
Molecular Mass: 144.12532
Monoisotopic Mass: 144.04225874
SMILES and InChIs

SMILES:
C(=O)(CC(=O)CC(=O)O)C
Canonical SMILES:
CC(=O)CC(=O)CC(=O)O
InChI:
InChI=1S/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3H2,1H3,(H,9,10)
InChIKey:
ILJSQTXMGCGYMG-UHFFFAOYSA-N

Cite this record

CBID:178844 http://www.chembase.cn/molecule-178844.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dioxohexanoic acid
IUPAC Traditional name
triacetic acid
Synonyms
3,5-Dioxohexanoic Acid
4-Acetylacetoacetic Acid
4-Acetyl-3-oxobutanoic Acid
Triacetic Acid
CAS Number
2140-49-0
PubChem SID
164234754
PubChem CID
5459844

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC T720800 external link Add to cart
PubChem 5459844 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 5459844 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9047713  H Acceptors
H Donor LogD (pH = 5.5) -1.3809437 
LogD (pH = 7.4) -3.00747  Log P 0.22036222 
Molar Refractivity 32.4341 cm3 Polarizability 12.605609 Å3
Polar Surface Area 71.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T720800 external link
Triacetic Acid is a metabolite of two species of Penicillium. Triacetic Acid is an intermediate in the fermentation of trihydroxybenzenes to acetate.

REFERENCES

REFERENCES

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  • • Light, R.J. et al.: BIochemistry, 5, 4037 (1966)
  • • Brune, A. et al.: Arch. MIcrobiol., 157, 417 (1966)
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PATENTS

PATENTS

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INTERNET

INTERNET

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