(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl 2-chloroacetate

• ChemBase ID: 149289
• Molecular Formular: C18H25ClO2
• Molecular Mass: 308.8429
• Monoisotopic Mass: 308.15430772
• SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)CCl)C(C)(C)c1ccccc1
• Canonical SMILES: ClCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(c1ccccc1)(C)C
• InChI: InChI=1S/C18H25ClO2/c1-13-9-10-15(16(11-13)21-17(20)12-19)18(2,3)14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3/t13-,15-,16-/m1/s1
• InChIKey: GYWWQECFQIGECM-FVQBIDKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl 2-chloroacetate
• IUPAC Traditional name: (1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl 2-chloroacetate
• Synonyms: (+)-8-Phenylmenthyl chloroacetate; (1R,2S,5R)-(+)-5-Methyl-2-(1-methyl-1-phenylethyl)cyclohexyl chloroacetate; (+)-8-苯基薄荷基氯乙酸酯; (1R,2S,5R)-(+)-5-甲基-2-(1-甲基-1-苯乙基)氯乙酸环己酯

Database IDs

• CAS Number: 71804-27-8
• MDL Number: MFCD00040610
• PubChem SID: 162243457; 24860934
• PubChem CID: 11141385

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0765934
• LogD (pH = 7.4): 5.0765934
• Log P: 5.0765934
• Molar Refractivity: 85.9201 cm^3
• Polarizability: 34.277584 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 82-84 °C(lit.)
• Optical Rotation: [α]25/D +22°, c = 1.2 in carbon tetrachloride

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C18H25ClO2

DETAILS

Sigma Aldrich - 341363

Packaging
1 g in glass bottle