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CAS No.: | 42288-75-5 |
---|---|
Name: | CYCLOHEXYL-PHENYLACETATE |
Article Data: | 20 |
Molecular Structure: | |
Formula: | C14H18O2 |
Molecular Weight: | 218.296 |
Synonyms: | Aceticacid, phenyl-, cyclohexyl ester (6CI);Cyclohexyl phenylacetate;NSC 406961;NSC 67365;phenyl-acetic acid cyclohexyl ester; |
EINECS: | 255-751-9 |
Density: | 1.05 g/cm3 |
Melting Point: | 112 °C |
Boiling Point: | 313.3 °C at 760 mmHg |
Flash Point: | 136.1 °C |
PSA: | 26.30000 |
LogP: | 3.10500 |
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The Benzeneacetic acid,cyclohexyl ester, with the CAS registry number 42288-75-5 and EINECS registry number 255-751-9, has the systematic name of cyclohexyl phenylacetate. It is also called phenyl-acetic acid cyclohexyl ester. And the molecular formula of this chemical is C14H18O2.
The physical properties of Benzeneacetic acid,cyclohexyl ester are as following: (1)ACD/LogP: 4.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.03; (4)ACD/LogD (pH 7.4): 4.03; (5)ACD/BCF (pH 5.5): 675.17; (6)ACD/BCF (pH 7.4): 675.17; (7)ACD/KOC (pH 5.5): 3688.88; (8)ACD/KOC (pH 7.4): 3688.88; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.527; (14)Molar Refractivity: 63.58 cm3; (15)Molar Volume: 206.6 cm3; (16)Polarizability: 25.2×10-24cm3; (17)Surface Tension: 39.5 dyne/cm; (18)Density: 1.05 g/cm3; (19)Flash Point: 136.1 °C; (20)Enthalpy of Vaporization: 55.44 kJ/mol; (21)Boiling Point: 313.3 °C at 760 mmHg; (22)Vapour Pressure: 0.0005 mmHg at 25°C.
Preparation of Benzeneacetic acid,cyclohexyl ester: This chemical can be prepared by bromocyclohexane and phenylacetic acid. The reaction will need reagents mercury(II) oxide and aq. hydrofluoric acid, and the solvent CH2Cl2. The reaction time is 3 hours with the temperature of 20 °C, and the yield is about 34%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC1CCCCC1)Cc2ccccc2
(2)InChI: InChI=1/C14H18O2/c15-14(11-12-7-3-1-4-8-12)16-13-9-5-2-6-10-13/h1,3-4,7-8,13H,2,5-6,9-11H2
(3)InChIKey: MNEAZOGMEQUJER-UHFFFAOYAN