3,3,5-trimethylcyclohexyl 2-hydroxybenzoate

• ChemBase ID: 112227
• Molecular Formular: C16H22O3
• Molecular Mass: 262.34408
• Monoisotopic Mass: 262.15689456
• SMILES: CC1CC(CC(C)(C)C1)OC(=O)c1ccccc1O
• Canonical SMILES: CC1CC(OC(=O)c2ccccc2O)CC(C1)(C)C
• InChI: InChI=1S/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
• InChIKey: WSSJONWNBBTCMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,5-trimethylcyclohexyl 2-hydroxybenzoate
• IUPAC Traditional name: coppertone
• Synonyms: HOMOMENTHYL SALICYLATE; 3,3,5-Trimethylcyclohexyl salicylate; Homosalate; Homosalate; Homosalate

Database IDs

• CAS Number: 118-56-9; 52253-93-7
• EC Number: 204-260-8
• MDL Number: MFCD00019377
• Beilstein Number: 2731604
• PubChem SID: 162097298
• PubChem CID: 8362
• Chemspider ID: 8059
• KEGG ID: D04450
• Wikipedia Title: Homosalate

CALCULATED PROPERTIES

• Acid pKa: 9.716579
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.996487
• LogD (pH = 7.4): 4.9944396
• Log P: 4.9965134
• Molar Refractivity: 74.6507 cm^3
• Polarizability: 29.355145 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: <25 °C
• Boiling Point: 161°C; 161-165 °C at 4 mmHg
• Density: 1.04 g/ml; 1.045 g/cm^3

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Pharmacopeia Traceability: traceable to USP 1311408
• Empirical Formula (Hill Notation): C16H22O3

DETAILS

MP Biomedicals - 05223026

MP Biomedicals Rare Chemical collection