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CAS No.: | 10415-88-0 |
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Name: | 4-PHENYL-2-BUTYL ACETATE |
Article Data: | 51 |
Molecular Structure: | |
Formula: | C12H16O2 |
Molecular Weight: | 192.258 |
Synonyms: | 2-Butanol,4-phenyl-, acetate (8CI);Benzenepropanol, a-methyl-, acetate (9CI);(?à)-4-Phenyl-2-butyl acetate;1-Methyl-3-phenylpropylacetate;1-Phenyl-3-acetoxybutane;4-Phenyl-2-butyl acetate; |
EINECS: | 233-890-6 |
Density: | 1 g/cm3 |
Boiling Point: | 274.2 °C at 760 mmHg |
Flash Point: | 112.8 °C |
Safety: | 24/25 |
PSA: | 26.30000 |
LogP: | 2.57080 |
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The 4-Phenyl-2-butyl acetate with the CAS number 10415-88-0 is also called Benzenepropanol, a-methyl-, 1-acetate. The systematic name is 4-phenylbutan-2-yl acetate. Its molecular formula is C12H16O2. The EINECS registry number is 233-890-6. While using this chemical, you should avoid it contact with skin and eyes.
The properties of the 4-Phenyl-2-butyl acetate are: (1)ACD/LogP: 3.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.22; (4)ACD/LogD (pH 7.4): 3.22; (5)ACD/BCF (pH 5.5): 164.78; (6)ACD/BCF (pH 7.4): 164.78; (7)ACD/KOC (pH 5.5): 1344.23; (8)ACD/KOC (pH 7.4): 1344.23; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3Å2; (13)Index of Refraction: 1.495; (14)Molar Refractivity: 56.06 cm3; (15)Molar Volume: 192.1 cm3; (16)Polarizability: 22.22×10-24cm3; (17)Surface Tension: 34.3 dyne/cm; (18)Enthalpy of Vaporization: 51.26 kJ/mol; (19)Vapour Pressure: 0.00547 mmHg at 25°C.
Preparation: This chemical can be prepared by the reaction of acetic acid anhydride and trimethyl-(1-methyl-3-phenyl-propoxy)-silane. This reaction needs reagent TiCl4, AgClO4 and solvent CH2Cl2 at ambient temperature. The reaction time is 3.0 hours. The yield is 90%.
Uses: This chemical can react with diethyl-methyl-silane and carbon monoxide to prepare diethylmethyl[(2-methyl-4-phenyl-1-butenyl)oxy]silane. This reaction needs reagent Co2(CO)8 and solvent benzene. The reaction pressure is 38000 Pa. The reaction time is 6.0 hours. The yield is 67%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(CCc1ccccc1)C)C
(2)InChI: InChI=1/C12H16O2/c1-10(14-11(2)13)8-9-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3
(3)InChIKey: IVEWTAOGAGBQGG-UHFFFAOYAQ