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16253-72-8

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Basic Information
CAS No.: 16253-72-8
Name: 3-Methylheptanoic acid sec-butyl ester
Molecular Structure:
Molecular Structure of 16253-72-8 (3-Methylheptanoic acid sec-butyl ester)
Formula: C12H24O2
Molecular Weight: 200.321
Synonyms: Heptanoicacid, 3-methyl-, sec-butyl ester (6CI,7CI,8CI);Heptanoic acid, 3-methyl-, sec-butyl ester;
Density: 0.867 g/cm3
Boiling Point: 222 °C at 760 mmHg
Flash Point: 91.8 °C
PSA: 26.30000
LogP: 3.54450
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Specification

The Heptanoic acid,3-methyl-, 1-methylpropyl ester, with the CAS registry number 16253-72-8, is also known as Heptanoic acid, 3-methyl-, sec-butyl ester. This chemical's molecular formula is C12H24O2 and molecular weight is 200.3178. What's more, its systematic name is Butan-2-yl 3-methylheptanoate.

Physical properties about Heptanoic acid,3-methyl-, 1-methylpropyl esterare: (1)ACD/LogP: 4.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.59; (4)ACD/LogD (pH 7.4): 4.59; (5)ACD/BCF (pH 5.5): 1816.92; (6)ACD/BCF (pH 7.4): 1816.92; (7)ACD/KOC (pH 5.5): 7492.55; (8)ACD/KOC (pH 7.4): 7492.55; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.427; (14)Molar Refractivity: 59.33 cm3; (15)Molar Volume: 230.8 cm3; (16)Polarizability: 23.52×10-24 cm3; (17)Surface Tension: 27.5 dyne/cm; (18)Density: 0.867 g/cm3; (19)Flash Point: 91.8 °C; (20)Enthalpy of Vaporization: 45.85 kJ/mol; (21)Boiling Point: 222 °C at 760 mmHg; (22)Vapour Pressure: 0.104 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(CC)C)CC(CCCC)C
(2)InChI: InChI=1/C12H24O2/c1-5-7-8-10(3)9-12(13)14-11(4)6-2/h10-11H,5-9H2,1-4H3
(3)InChIKey: OARSNTXAKATCPL-UHFFFAOYAY