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Hexadecanoic acid,2-methylpropyl ester

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Name

Hexadecanoic acid,2-methylpropyl ester

EINECS
CAS No. 110-34-9 Density 0.862 g/cm3
Solubility Melting Point
Formula C20H40O2 Boiling Point 354.6 °C at 760 mmHg
Molecular Weight 312.53 Flash Point 170.9 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 110-34-9 (Hexadecanoic acid,2-methylpropyl ester) Hazard Symbols
Synonyms

Palmiticacid, isobutyl ester (7CI,8CI);Isobutyl hexadecanoate;Isobutyl palmitate;Kessco IBP;Palmitic acid, isobutyl ester;

 

Hexadecanoic acid,2-methylpropyl ester Specification

The Hexadecanoic acid,2-methylpropyl ester, with the CAS registry number 110-34-9, is also known as Palmitic acid, isobutyl ester. Its EINECS registry number is 203-758-2. This chemical's molecular formula is C20H40O2 and molecular weight is 312.53. What's more, its systematic name is 2-Methylpropyl hexadecanoate.

Physical properties about Hexadecanoic acid,2-methylpropyl ester are: (1)ACD/LogP: 9.03; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.03; (4)ACD/LogD (pH 7.4): 9.03; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 1937033; (8)ACD/KOC (pH 7.4): 1937033; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 17; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.444; (14)Molar Refractivity: 96.43 cm3; (15)Molar Volume: 362.5 cm3; (16)Polarizability: 38.23×10-24 cm3; (17)Surface Tension: 30.2 dyne/cm; (18)Density: 0.862 g/cm3; (19)Flash Point: 170.9 °C; (20)Enthalpy of Vaporization: 59.97 kJ/mol; (21)Boiling Point: 354.6 °C at 760 mmHg; (22)Vapour Pressure: 3.31E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC(C)C)CCCCCCCCCCCCCCC
(2)InChI: InChI=1/C20H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19(2)3/h19H,4-18H2,1-3H3
(3)InChIKey: OJIBJRXMHVZPLV-UHFFFAOYAW

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