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31478-84-9

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Basic Information
CAS No.: 31478-84-9
Name: isopropyl 16-methylheptadecanoate
Molecular Structure:
Molecular Structure of 31478-84-9 (isopropyl 16-methylheptadecanoate)
Formula: C21H42O2
Molecular Weight: 326.55698
Synonyms: Isopropyl 16-methylheptadecanoate;
EINECS: 250-651-1
Density: 0.86 g/cm3
Boiling Point: 360.7 °C at 760 mmHg
Flash Point: 183.6 °C
PSA: 26.30000
LogP: 7.05540
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Specification

The Heptadecanoic acid,16-methyl-, 1-methylethyl ester, with the CAS registry number 31478-84-9, is also known as Isopropyl 16-methylheptadecanoate. Its EINECS registry number is 250-651-1. This chemical's molecular formula is C21H42O2 and molecular weight is 326.55698. Its IUPAC name is called propan-2-yl 16-methylheptadecanoate.

Physical properties of Heptadecanoic acid,16-methyl-, 1-methylethyl ester: (1)ACD/LogP: 9.37; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.37; (4)ACD/LogD (pH 7.4): 9.37; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 2993085; (8)ACD/KOC (pH 7.4): 2993085; (9)#H bond acceptors: 2; (10)#Freely Rotating Bonds: 17; (11)Index of Refraction: 1.445; (12)Molar Refractivity: 101.03 cm3; (13)Molar Volume: 379.4 cm3; (14)Surface Tension: 29.8 dyne/cm; (15)Density: 0.86 g/cm3; (16)Flash Point: 183.6 °C; (17)Enthalpy of Vaporization: 60.65 kJ/mol; (18)Boiling Point: 360.7 °C at 760 mmHg; (19)Vapour Pressure: 2.18E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)CCCCCCCCCCCCCCC(=O)OC(C)C
(2)InChI: InChI=1S/C21H42O2/c1-19(2)17-15-13-11-9-7-5-6-8-10-12-14-16-18-21(22)23-20(3)4/h19-20H,5-18H2,1-4H3
(3)InChIKey: NEOZOXKVMDBOSG-UHFFFAOYSA-N