Methyl 3,5-dioxohexanoate supplier

Name
Methyl 3,5-dioxohexanoate
EINECS
CAS No. 29736-80-9
Article Data3
CAS DataBase
Density 1.115 g/cm³
Solubility
Melting Point
Formula C₇H₁₀O₄
Boiling Point 221.6 °C at 760 mmHg
Molecular Weight 158.154
Flash Point 89.8 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3,5-Dioxohexanoic acid methyl ester;hexanoic acid, 3,5-dioxo-, methyl ester;
PSA 60.44000
LogP 0.09770

Methyl 3,5-dioxohexanoate Specification

The Methyl 3,5-dioxohexanoate, with the CAS registry number 29736-80-9, is also called hexanoic acid, 3,5-dioxo-, methyl ester. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₇H₁₀O₄.

The characteristics of Methyl 3,5-dioxohexanoate are as followings: (1)ACD/LogP: 1.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.21; (4)ACD/LogD (pH 7.4): 1.17; (5)ACD/BCF (pH 5.5): 4.92; (6)ACD/BCF (pH 7.4): 4.41; (7)ACD/KOC (pH 5.5): 108.77; (8)ACD/KOC (pH 7.4): 97.68; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 60.44 Å²; (13)Index of Refraction: 1.425; (14)Molar Refractivity: 36.31 cm³; (15)Molar Volume: 141.8 cm³; (16)Polarizability: 14.39×10^-24cm³; (17)Surface Tension: 35.2 dyne/cm; (18)Density: 1.115 g/cm³; (19)Flash Point: 89.8 °C; (20)Enthalpy of Vaporization: 45.81 kJ/mol; (21)Boiling Point: 221.6 °C at 760 mmHg; (22)Vapour Pressure: 0.106 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(CC(=O)C)CC(=O)OC
(2)InChI: InChI=1/C7H10O4/c1-5(8)3-6(9)4-7(10)11-2/h3-4H2,1-2H3
(3)InChIKey: JUKCTOHWTHYRPF-UHFFFAOYAX

Product Name

Methyl 3,5-dioxohexanoate

Methyl 3,5-dioxohexanoate Specification

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