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6064-90-0

Basic Information
CAS No.: 6064-90-0
Name: METHYL HENEICOSANOATE
Article Data: 9
Molecular Structure:
Molecular Structure of 6064-90-0 (METHYL HENEICOSANOATE)
Formula: C22H44O2
Molecular Weight: 340.59
Synonyms: Methylheneicosanoate;Methyl n-heneicosanoate;
EINECS: 227-994-0
Density: 0.861 g/cm3
Melting Point: 48-50 °C(lit.)
Boiling Point: 386.7 °C at 760 mmHg
Flash Point: 191.1 °C
Appearance: crystalline
PSA: 26.30000
LogP: 7.59120
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Specification

The CAS registry number of Heneicosanoic acid,methyl ester is 6064-90-0. Its EINECS registry number is 227-994-0. The IUPAC name is methyl henicosanoate. In addition, the molecular formula is C22H44O2 and the molecular weight is 340.58. What's more, it should be sealed in a cool place. The storage temperature is 2-8°C.

Physical properties about this chemical are: (1)ACD/LogP: 10.27; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 10.27; (4)ACD/LogD (pH 7.4): 10.27; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 9232486; (8)ACD/KOC (pH 7.4): 9232486; (9)#H bond acceptors: 2 ; (10)#Freely Rotating Bonds: 20; (11)Polar Surface Area: 26.3 Å2; (12)Index of Refraction: 1.447; (13)Molar Refractivity: 105.74 cm3; (14)Molar Volume: 395.1 cm3; (15)Polarizability: 41.92 ×10-24cm3; (16)Surface Tension: 30.9 dyne/cm; (17)Density: 0.861 g/cm3; (18)Flash Point: 191.1 °C; (19)Enthalpy of Vaporization: 63.57 kJ/mol; (20)Boiling Point: 386.7 °C at 760 mmHg; (21)Vapour Pressure: 3.47E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)CCCCCCCCCCCCCCCCCCCC
(2)InChI: InChI=1/C22H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-2/h3-21H2,1-2H3
(3)InChIKey: AJRICDSAJQHDSD-UHFFFAOYAA