Homosalate supplier | CasNO.118-56-9

Name
Homosalate
EINECS 204-260-8
CAS No. 118-56-9
Article Data36
CAS DataBase
Density 1.106 g/cm³
Solubility <0.1 g/100 mL at 26 °C
Melting Point
Formula C₁₆H₂₂O₃
Boiling Point 341.1 °C at 760 mmHg
Molecular Weight 262.349
Flash Point 132.281 °C
Transport Information
Appearance Viscous or light yellow to slightly tan liquid or oil
Safety 26-36/39
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols Xi
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;
PSA 46.53000
LogP 3.76380

Synthetic route

: 116-02-9
3,3,5-trimethylcyclohexanol

: 119-36-8
methyl salicylate

: 118-56-9
Homosalate

Conditions

Conditions	Yield
With potassium carbonate; ammonium bromide at 180℃; for 13h; Concentration; Reagent/catalyst; Temperature;	81.1%

: 118-56-9
Homosalate

: cis-2-hydroxycyclohexanecarboxylic acid 3,3,5-trimethylcyclohexyl ester

: trans-2-hydroxycyclohexanecarboxylic acid 3,3,5-trimethylcyclohexyl ester

Conditions

Conditions	Yield
With 5% rhodium-on-charcoal; hydrogen In water; isopropyl alcohol at 80℃; under 3750.38 Torr;	A n/a B n/a

Homosalate 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

Product Name

Homosalate

Synthetic route

Homosalate Specification

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