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CAS No.: | 6064-90-0 |
---|---|
Name: | METHYL HENEICOSANOATE |
Article Data: | 9 |
Molecular Structure: | |
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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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