5-methyl-2-(propan-2-yl)cyclohexyl 2-hydroxybenzoate

• ChemBase ID: 152861
• Molecular Formular: C17H24O3
• Molecular Mass: 276.37066
• Monoisotopic Mass: 276.17254463
• SMILES: CC1CCC(C(C1)OC(=O)c1ccccc1O)C(C)C
• Canonical SMILES: CC1CCC(C(C1)OC(=O)c1ccccc1O)C(C)C
• InChI: InChI=1S/C17H24O3/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18/h4-7,11-13,16,18H,8-10H2,1-3H3
• InChIKey: SJOXEWUZWQYCGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(propan-2-yl)cyclohexyl 2-hydroxybenzoate
• IUPAC Traditional name: menthyl salicylate
• Synonyms: Menthyl salicylate; 薄荷醇水杨酸酯

Database IDs

• CAS Number: 89-46-3
• EC Number: 201-909-7
• MDL Number: MFCD00042623
• Beilstein Number: 3097754
• PubChem SID: 162247004; 24888193
• PubChem CID: 6970

CALCULATED PROPERTIES

• Acid pKa: 9.716365
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.5059814
• LogD (pH = 7.4): 5.503933
• Log P: 5.5060077
• Molar Refractivity: 79.2482 cm^3
• Polarizability: 31.197132 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 186-190 °C/12 mmHg(lit.)
• Flash Point: 100 °C; 212 °F
• Density: 1.04 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.52

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C17H24O3

DETAILS

Sigma Aldrich - 84320

Application
light stabilizer
Packaging
100 mL in glass bottle