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| CAS No.: | 6084-76-0 |
|---|---|
| Name: | TRANS-9,10-EPOXYSTEARIC ACID METHYL ESTER |
| Article Data: | 26 |
| Molecular Structure: | |
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| Formula: | C19H36O3 |
| Molecular Weight: | 312.493 |
| Synonyms: | Octadecanoicacid, 9,10-epoxy-, methyl ester, trans- (8CI);Oxiraneoctanoic acid, 3-octyl-,methyl ester, (2R,3R)-rel- (9CI);Oxiraneoctanoic acid, 3-octyl-, methyl ester,trans-;Methyl trans-9,10-epoxyoctadecanoate;Methyl trans-9,10-epoxystearate; |
| Density: | 0.925 g/cm3 |
| Boiling Point: | 385.9 °C at 760 mmHg |
| Flash Point: | 149 °C |
| PSA: | 38.83000 |
| LogP: | 5.40810 |
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Specification
This chemical is called 2-Oxiraneoctanoic acid,3-octyl-, methyl ester, (2R,3R)-rel-, and its systematic name is methyl 8-[(2R,3R)-3-octyloxiran-2-yl]octanoate. With the molecular formula of C19H36O3, its molecular weight is 312.49. The CAS registry number of this chemical is 6084-76-0.
Other characteristics of the 2-Oxiraneoctanoic acid,3-octyl-, methyl ester, (2R,3R)-rel- can be summarised as followings: (1)ACD/LogP: 6.60; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.6; (4)ACD/LogD (pH 7.4): 6.6; (5)ACD/BCF (pH 5.5): 61193.26; (6)ACD/BCF (pH 7.4): 61193.26; (7)ACD/KOC (pH 5.5): 92876.02; (8)ACD/KOC (pH 7.4): 92876.02; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 38.83 Å2; (13)Index of Refraction: 1.454; (14)Molar Refractivity: 91.48 cm3; (15)Molar Volume: 337.4 cm3; (16)Polarizability: 36.26×10-24cm3; (17)Surface Tension: 33.9 dyne/cm; (18)Density: 0.925 g/cm3; (19)Flash Point: 149 °C; (20)Enthalpy of Vaporization: 63.48 kJ/mol; (21)Boiling Point: 385.9 °C at 760 mmHg; (22)Vapour Pressure: 3.67E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OC)CCCCCCC[C@H]1O[C@@H]1CCCCCCCC
2.InChI: InChI=1/C19H36O3/c1-3-4-5-6-8-11-14-17-18(22-17)15-12-9-7-10-13-16-19(20)21-2/h17-18H,3-16H2,1-2H3/t17-,18-/m1/s1
3.InChIKey: CAMHHLOGFDZBBG-QZTJIDSGBK