CAS No.30414-55-2,5-Methyl-3-oxohexanoic acid methyl ester Suppliers

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Basic Information

Molecular Structure:
CAS No.:	30414-55-2
Name:	5-Methyl-3-oxohexanoic acid methyl ester
Article Data:	21

Formula:	C₈H₁₄O₃
Molecular Weight:	158.197
Synonyms:	Methyl5-methyl-3-oxohexanoate;Methyl 3-oxo-5-methylhexanoate;Methyl a-isovalerylacetate;Isovalerylaceticacid methyl ester;Methyl α-isovalerylacetate;
Density:	0.979 g/cm³
Boiling Point:	199.4 °C at 760 mmHg
Flash Point:	75.7 °C
PSA:	43.37000
LogP:	1.16470

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Specification

The Hexanoic acid,5-methyl-3-oxo-, methyl ester, with the CAS registry number 30414-55-2 , is also known as Methyl α-isovalerylacetate. This chemical's molecular formula is C₈H₁₄O₃ and molecular weight is 158.195. What's more, its systematic name is Methyl 5-methyl-3-oxohexanoate.

Physical properties about Hexanoic acid,5-methyl-3-oxo-, methyl ester are: (1)ACD/LogP: 1.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.59; (4)ACD/LogD (pH 7.4): 1.59; (5)ACD/BCF (pH 5.5): 9.6; (6)ACD/BCF (pH 7.4): 9.59; (7)ACD/KOC (pH 5.5): 175.62; (8)ACD/KOC (pH 7.4): 175.45; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.419; (14)Molar Refractivity: 40.87 cm³; (15)Molar Volume: 161.5 cm³; (16)Polarizability: 16.2×10^-24cm³; (17)Surface Tension: 29.8 dyne/cm; (18)Density: 0.979 g/cm³; (19)Flash Point: 75.7 °C; (20)Enthalpy of Vaporization: 43.56 kJ/mol; (21)Boiling Point: 199.4 °C at 760 mmHg; (22)Vapour Pressure: 0.342 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(CC(C)C)CC(=O)OC
(2)InChI: InChI=1/C8H14O3/c1-6(2)4-7(9)5-8(10)11-3/h6H,4-5H2,1-3H3
(3)InChIKey: WUGKTJAKSVEAFG-UHFFFAOYAB