Identification and Related Records
- 【Name】
- 3,3-Dimethyl-2-oxobutyric acid
- 【Iupac name】
- 3,3-dimethyl-2-oxobutanoic acid
- 【Registry number】
- 815-17-8 (CAS DataBase Reference)
- 【Synonyms】
-
NSC 16648
Trimethylpyroracemic acid
Trimethylpyruvic acid
tert-Butylglyoxylic acid
Butyric acid,3,3-dimethyl-2-oxo- (6CI,7CI,8CI)
Butyric acid, b,b-dimethyl-a-oxo-(4CI)
2-Oxo-3,3-dimethylbutanoic acid
Trimethyl pyruvic acid
- 【EINECS(EC#)】
- 212-418-2
- 【Molecular Formula】
- C6H10O3 (Products with the same molecular formula)
- 【Molecular Weight】
- 130.14
- 【Inchi】
- InChI=1/C6H10O3/c1-6(2,3)4(7)5(8)9/h1-3H3,(H,8,9)
- 【InChIKey】
- IAWVHZJZHDSEOC-UHFFFAOYSA-N
- 【Canonical SMILES】
- CC(C)(C)C(=O)C(=O)O
815-17-8.mol
Chemical and Physical Properties
- 【Density】
- 1.09 g/cm3
- 【Melting Point】
- 90.5°C
- 【Boiling Point】
- 182.4 °C at 760 mmHg
- 【Refractive Index】
- 1.439
- 【Flash Point】
- 78.4 °C
- 【Computed Properties】
- Molecular Weight:130.1418 [g/mol]
Molecular Formula:C6H10O3
XLogP3-AA:1.1
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:2
Exact Mass:130.062994
MonoIsotopic Mass:130.062994
Topological Polar Surface Area:54.4
Heavy Atom Count:9
Formal Charge:0
Complexity:141
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Anion Count:1
Feature 3D Hydrophobe Count:1
Effective Rotor Count:2
Conformer Sampling RMSD:0.4
CID Conformer Count:2
Safety and Handling
- 【Risk Statements】
- R36/37/38
- 【Safety Statements 】
- 26-37/39
- 【HazardClass】
- 8
- 【Safety】
-
Safety Information of Trimethyl pyruvic acid (CAS NO.815-17-8):
Risk Statements:
36: Irritating to the eyes
37: Irritating to the respiratory system
38: Irritating to the skin
Safety Statements:
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
37: Wear suitable gloves
39: Wear eye/face protection
- 【PackingGroup 】
- III
- 【Transport】
- 3261
- 【Specification】
-
Trimethyl pyruvic acid , its CAS NO. is 815-17-8, the synonyms are tert-Butylglyoxylic acid ; 3,3-Dimethyl-2-oxobutanoic acid ; Butyric acid, 3,3-dimethyl-2-oxo- ; 3,3-Dimethyl-2-oxobutyric acid ; 3,3-Dimethyl-2-oxo-butanoic acid ; Butanoic acid, 3,3-dimethyl-2-oxo- ; Pyruvic acid, trimethyl- ; Glyoxylic acid, tert-butyl- .
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