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| CAS No.: | 22874-79-9 |
|---|---|
| Name: | OCTYL-CROTONATE |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C12H22O2 |
| Molecular Weight: | 198.305 |
| Synonyms: | Crotonicacid, octyl ester (7CI,8CI);NSC 67892;Octyl-crotonate;octyl 2-butenoate; |
| EINECS: | 245-279-1 |
| Density: | 0.886 g/cm3 |
| Boiling Point: | 254.9 °C at 760 mmHg |
| Flash Point: | 118.8 °C |
| PSA: | 26.30000 |
| LogP: | 3.46620 |
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Specification
The CAS register number of 2-Butenoic acid, octyl ester is 22874-79-9. It also can be called as Octyl-crotonate and the IUPAC name about this chemical is octyl but-2-enoate. The molecular formula about this chemical is C12H22O2 and the molecular weight is 198.3.
Physical properties about 2-Butenoic acid, octyl ester are: (1)ACD/LogP: 5.04; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.04; (4)ACD/LogD (pH 7.4): 5.04; (5)ACD/BCF (pH 5.5): 3956.06; (6)ACD/BCF (pH 7.4): 3956.06; (7)ACD/KOC (pH 5.5): 13077.18; (8)ACD/KOC (pH 7.4): 13077.18; (9)#H bond acceptors: 2; (10)#Freely Rotating Bonds: 9; (11)Polar Surface Area: 26.3 Å2; (12)Index of Refraction: 1.444; (13)Molar Refractivity: 59.47 cm3; (14)Molar Volume: 223.7 cm3; (15)Polarizability: 23.57x10-24cm3; (16)Surface Tension: 29.5 dyne/cm; (17)Density: 0.886 g/cm3; (18)Flash Point: 118.8 °C; (19)Enthalpy of Vaporization: 49.23 kJ/mol; (20)Boiling Point: 254.9 °C at 760 mmHg; (21)Vapour Pressure: 0.0168 mmHg at 25 °C.
Preparation: this chemical can be prepared by octan-1-ol and but-2t-enoic acid. This reaction will need reagents of Me3N*HCl, Et3N, N,N-dimethylaminopyridine and solvent of acetonitrile. This reaction needs catalytic agent of dimethylsulfamoyl chloride. The reaction time is 3 hours with reaction temperature of 0 - 5 °C. The yield is about 73%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCCCCCC)C=CC
(2)InChI: InChI=1/C12H22O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h4,10H,3,5-9,11H2,1-2H3
(3)InChIKey: HULBECQFWZPEBI-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C12H22O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h4,10H,3,5-9,11H2,1-2H3
(5)Std. InChIKey: HULBECQFWZPEBI-UHFFFAOYSA-N