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| CAS No.: | 94-50-8 |
|---|---|
| Name: | octyl benzoate |
| Molecular Structure: | |
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| Formula: | C15H22O2 |
| Molecular Weight: | 234.338 |
| Synonyms: | 1-Octylbenzoate;Benzoic acid 1-octanyl ester;Dena PF 681;NSC 21846;Octyl alcohol,benzoate;Octyl benzoate;n-Octyl benzoate; |
| EINECS: | 202-339-1 |
| Density: | 0.964 g/cm3 |
| Boiling Point: | 320.7 °C at 760 mmHg |
| Flash Point: | 135.2 °C |
| PSA: | 26.30000 |
| LogP: | 4.20390 |
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Specification
The Octyl benzoate is an organic compound with the formula C15H22O2. The IUPAC name of this chemical is octyl benzoate. With the CAS registry number 94-50-8, it is also named as Benzoic acid, octyl ester.
Physical properties about Octyl benzoate are: (1)ACD/LogP: 5.92; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.92; (4)ACD/LogD (pH 7.4): 5.92; (5)ACD/BCF (pH 5.5): 18437.55; (6)ACD/BCF (pH 7.4): 18437.55; (7)ACD/KOC (pH 5.5): 39352.91; (8)ACD/KOC (pH 7.4): 39352.91; (9)#H bond acceptors: 2; (10)#Freely Rotating Bonds: 9; (11)Polar Surface Area: 26.3 Å2; (12)Index of Refraction: 1.491; (13)Molar Refractivity: 70.45 cm3; (14)Molar Volume: 242.8 cm3; (15)Polarizability: 27.9×10-24cm3; (16)Surface Tension: 34.9 dyne/cm; (17)Density: 0.964 g/cm3; (18)Flash Point: 135.2 °C; (19)Enthalpy of Vaporization: 56.24 kJ/mol; (20)Boiling Point: 320.7 °C at 760 mmHg; (21)Vapour Pressure: 0.000312 mmHg at 25°C.
Preparation: this chemical can be prepared by benzoyl chloride and octan-1-ol. This reaction will need reagent montmorillonite K-10 and solvent CH2Cl2. The reaction time is 8 hours with reaction temperature of 40 °C. The yield is about 95%.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCCCCCC)c1ccccc1
(2)InChI: InChI=1/C15H22O2/c1-2-3-4-5-6-10-13-17-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3
(3)InChIKey: VECVSKFWRQYTAL-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C15H22O2/c1-2-3-4-5-6-10-13-17-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3
(5)Std. InChIKey: VECVSKFWRQYTAL-UHFFFAOYSA-N