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CAS No.: | 34036-16-3 |
---|---|
Name: | 5-METHYL-3-OXO-HEXANOIC ACID ETHYL ESTER |
Article Data: | 46 |
Molecular Structure: | |
Formula: | C9H16O3 |
Molecular Weight: | 172.224 |
Synonyms: | Ethyl 5-methyl-3-oxohexanoate;NSC 69069; |
EINECS: | 251-802-4 |
Density: | 0.967 g/cm3 |
Boiling Point: | 213.2 °C at 760 mmHg |
Flash Point: | 82.4 °C |
PSA: | 43.37000 |
LogP: | 1.55480 |
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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