5-Methyl-3-oxo-hexanoic acid ethyl ester supplier

Name
5-METHYL-3-OXO-HEXANOIC ACID ETHYL ESTER
EINECS 251-802-4
CAS No. 34036-16-3
Article Data46
CAS DataBase
Density 0.967 g/cm³
Solubility
Melting Point
Formula C₉H₁₆O₃
Boiling Point 213.2 °C at 760 mmHg
Molecular Weight 172.224
Flash Point 82.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Ethyl 5-methyl-3-oxohexanoate;NSC 69069;
PSA 43.37000
LogP 1.55480

5-Methyl-3-oxo-hexanoic acid ethyl ester Specification

The Hexanoic acid,5-methyl-3-oxo-, ethyl ester, with the CAS registry number 34036-16-3, has the systematic name and IUPAC name of ethyl 5-methyl-3-oxohexanoate. It is a kind of organics, and should be stored in the dry and cool environment. The molecular formula of the chemical is C₉H₁₆O₃.

The characteristics of Hexanoic acid,5-methyl-3-oxo-, ethyl ester are as followings: (1)ACD/LogP: 2.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.13; (4)ACD/LogD (pH 7.4): 2.13; (5)ACD/BCF (pH 5.5): 24.32; (6)ACD/BCF (pH 7.4): 24.29; (7)ACD/KOC (pH 5.5): 341.7; (8)ACD/KOC (pH 7.4): 341.38; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.424; (14)Molar Refractivity: 45.5 cm³; (15)Molar Volume: 178 cm³; (16)Polarizability: 18.04×10^-24cm³; (17)Surface Tension: 30.1 dyne/cm; (18)Density: 0.967 g/cm³; (19)Flash Point: 82.4 °C; (20)Enthalpy of Vaporization: 44.95 kJ/mol; (21)Boiling Point: 213.2 °C at 760 mmHg; (22)Vapour Pressure: 0.167 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(CC(C)C)CC(=O)OCC
(2)InChI: InChI=1/C9H16O3/c1-4-12-9(11)6-8(10)5-7(2)3/h7H,4-6H2,1-3H3
(3)InChIKey: FNVGQABNHXEIBU-UHFFFAOYAV

Product Name

5-METHYL-3-OXO-HEXANOIC ACID ETHYL ESTER

5-Methyl-3-oxo-hexanoic acid ethyl ester Specification

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