Pentanoicacid, 2,2-dimethyl-4-oxo- supplier

Name
mesitonic acid
EINECS
CAS No. 470-49-5
Article Data19
CAS DataBase
Density 1.061 g/cm³
Solubility
Melting Point 76.8°C
Formula C₇H₁₂O₃
Boiling Point 251.9 °C at 760 mmHg
Molecular Weight 144.17
Flash Point 120.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Levulinicacid, 2,2-dimethyl- (7CI,8CI);Mesitonic acid (6CI);2,2-Dimethyl-4-oxopentanoic acid;2,2-Dimethyllevulinic acid;a,a-Dimethyllevulinicacid;
PSA 54.37000
LogP 1.07630

Pentanoicacid, 2,2-dimethyl-4-oxo- Specification

The Pentanoicacid, 2,2-dimethyl-4-oxo-, with the CAS registry number 470-49-5, is also known as 2,2-Dimethyllevulinic acid. This chemical's molecular formula is C₇H₁₂O₃ and molecular weight is 144.17. What's more, its systematic name is 2,2-Dimethyl-4-oxopentanoic acid.

Physical properties of Pentanoicacid, 2,2-dimethyl-4-oxo- are: (1)ACD/LogP: 0.21; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 5.71; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 54.37 Å²; (11)Index of Refraction: 1.443; (12)Molar Refractivity: 36.03 cm³; (13)Molar Volume: 135.8 cm³; (14)Polarizability: 14.28×10^-24cm³; (15)Surface Tension: 35.9 dyne/cm; (16)Density: 1.061 g/cm³; (17)Flash Point: 120.4 °C; (18)Enthalpy of Vaporization: 53.87 kJ/mol; (19)Boiling Point: 251.9 °C at 760 mmHg; (20)Vapour Pressure: 0.00625 mmHg at 25°C.

Preparation: this chemical can be prepared by isobutyric acid and O-O-t-Butyl O-isopropenyl peroxycarbonate at the temperature of 130 °C. After the reaction time of 2.5 hours, the yield is about 41%.

Pentanoicacid, 2,2-dimethyl-4-oxo- can be prepared by isobutyric acid and O-O-t-Butyl O-isopropenyl peroxycarbonate at the temperature of 130 °C

Uses of Pentanoicacid, 2,2-dimethyl-4-oxo-: it can be used to produce C₁₆H₁₉NO₄•C₅H₁₁N by heating. It will need solvent toluene and the yield is about 33%.

Pentanoicacid, 2,2-dimethyl-4-oxo- can be used to produce C16H19NO4•C5H11N by heating

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(CC(=O)C)C(O)=O
(2)InChI: InChI=1/C7H12O3/c1-5(8)4-7(2,3)6(9)10/h4H2,1-3H3,(H,9,10)
(3)InChIKey: KWOHONYYAXGTMN-UHFFFAOYSA-N

Product Name

mesitonic acid

Pentanoicacid, 2,2-dimethyl-4-oxo- Specification

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