Basic information
- Name:
1,3-Acetonedicarboxylic acid
- CAS No.:
542-05-2
- Molecular Structure:
- Formula:
- C5 H6O5
- Molecular Weight:
- 146.10
- Synonyms:
- Glutaricacid, 3-oxo- (8CI);Glutaric acid, b-oxo- (4CI);1,3-Dicarboxyacetone;3-Ketoglutaric acid;3-Oxoglutaric acid;3-Oxopentanedioic acid;Acetone-1,3-dicarboxylic acid;s-Acetonedicarboxylic acid;b-Ketoglutaric acid;b-Oxoglutaric acid;3-oxopentanedioic acid;
- EINECS:
- 208-797-9
- Density:
- 1.499 g/cm3
- Melting Point:
- 133 °C (dec.)(lit.)
- Boiling Point:
- 408.4 °C at 760 mmHg
- Flash Point:
- 214.9 °C
- Solubility:
- Soluble in water
- Appearance:
- 44-36/37/38
- Hazard Symbols:
Xi- Risk Codes:
- 44-36/37/38
- Safety Description:
- 22-24/25-37/39-26 Details
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Chemistry
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IUPAC Name: 3-Oxopentanedioic acid
Molecular Formula: C5H6O5
Molecular Weight: 146.10 g/mol
Canonical SMILES: C(C(=O)CC(=O)O)C(=O)O
InChI: InChI=1/C5H6O5/c6-3(1-4(7)8)2-5(9)10/h1-2H2,(H,7,8)(H,9,10)
EINECS: 208-797-9
Product Categories: Pharmaceutical Intermediates; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; API intermediates
Water Solubility: soluble
Sensitive: Hygroscopic
XLogP3-AA: -0.7
H-Bond Donor: 2
H-Bond Acceptor: 5
Rotatable Bond Count: 4
Tautomer Count: 5
Exact Mass; 146.021523
MonoIsotopic Mass: 146.021523
Topological Polar Surface Area: 91.7
Heavy Atom Count: 10
Complexity: 153
Molar Volume: 97.4 cm3
Polarizability: 11.24×10-24 cm3
Surface Tension: 67.9 dyne/cm
Density: 1.499 g/cm3
Flash Point: 214.9 °C
Enthalpy of Vaporization: 72.46 kJ/mol
Boiling Point: 408.4 °C at 760 mmHg
Storage temperature: 2-8 °C
Melting Point: 133 °C (dec.)(lit.)
Vapour Pressure of 1,3-Acetonedicarboxylic acid (CAS NO.542-05-2): 8.2E-08 mmHg at 25 °C
Uses
1,3-Acetonedicarboxylic acid (CAS NO.542-05-2) may be used as a building block in organic chemistry.
Production
Use citric acid as raw material, in the presence of concentrated sulphuric acid , 1,3-Acetonedicarboxylic acid (CAS NO.542-05-2) is obtain from de-formic acid .
Safety Profile
Hazard Codes: 
Xi
Risk Statements: 44-36/37/38
R44: Risk of explosion if heated under confinement.
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 22-24/25-37/39-26-36
S22: Do not breathe dust.
S24/25: Avoid contact with skin and eyes.
S37/39: Wear suitable gloves and eye/face protection.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36: Wear suitable protective clothing.
WGK Germany of 1,3-Acetonedicarboxylic acid (CAS NO.542-05-2): 3
Specification
1,3-Acetonedicarboxylic acid (CAS NO.542-05-2), its Synonyms are 3-Ketoglutaric acid ; 3-Oxoglutaric acid ; 3-Oxopentanedioic acid ; Pentanedioic acid, 3-oxo- . It is white to off-white powder.
