Basic information
- Name:
Benzoic acid,2-hydroxy-, 3,3,5-trimethylcyclohexyl ester
- Superlist Name:
- Homosalate
- CAS No.:
118-56-9
- Molecular Structure:
- Formula:
- C16H22O3
- Molecular Weight:
- 262.35
- Deleted CAS:
- 194304-23-9,50610-40-7,52253-93-7,8045-71-4
- Synonyms:
- Salicylicacid, 3,3,5-trimethylcyclohexyl ester (8CI);Cyclohexanol, 3,3,5-trimethyl-,salicylate (8CI);3,3,5-Trimethylcyclohexyl salicylate;Eusolex HMS;FiltrosolA;Heliopan;Heliopan HMS;Heliophan;Homomenthyl salicylate;Kemester;Kemester HMS;NSC 164918;Neo Heliopan;Neo Heliopan HMS;Parsol HMS;Uniderm Homsal;
- EINECS:
- 204-260-8
- Density:
- 1.106 g/cm3
- Boiling Point:
- 341.1 °C at 760 mmHg
- Flash Point:
- 132.281 °C
- Solubility:
- <0.1 g/100 mL at 26 °C
- Appearance:
- Viscous or light yellow to slightly tan liquid or oil
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Specification
The Homosalate with the CAS number 118-56-9 is also called Benzoic acid,2-hydroxy-, 3,3,5-trimethylcyclohexyl ester. The IUPAC name is (3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate. Its molecular formula is C16H22O3. The EINECS registry number is 204-260-8. The classification code is ultraviolet screen. This chemical is an ester formed from salicylic acid and 3,3,5-trimethylcyclohexanol, a derivative of cyclohexanol.
The properties of the Homosalate are: (1)ACD/LogP: 5.82; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.82; (4)ACD/LogD (pH 7.4): 5.74; (5)ACD/BCF (pH 5.5): 15533.52; (6)ACD/BCF (pH 7.4): 12963.09; (7)ACD/KOC (pH 5.5): 34784.53; (8)ACD/KOC (pH 7.4): 29028.52; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.539; (14)Molar Refractivity: 74.36 cm3; (15)Molar Volume: 237.2 cm3; (16)Polarizability: 29.47×10-24cm3; (17)Surface Tension: 43 dyne/cm; (18)Enthalpy of Vaporization: 60.79 kJ/mol; (19)Vapour Pressure: 4.17×10-5 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC1CC(CC(C1)(C)C)C)c2ccccc2O
(2)InChI: InChI=1/C16H22O3/c1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12,17H,8-10H2,1-3H3
(3)InChIKey: WSSJONWNBBTCMG-UHFFFAOYAJ