(1S,2R,4R)-2-chloro-4-methyl-1-(propan-2-yl)cyclohexane

• ChemBase ID: 38344
• Molecular Formular: C10H19Cl
• Molecular Mass: 174.71086
• Monoisotopic Mass: 174.11752829
• SMILES: C1[C@H]([C@@H](C[C@@H](C1)C)Cl)C(C)C
• Canonical SMILES: C[C@@H]1CC[C@H]([C@@H](C1)Cl)C(C)C
• InChI: InChI=1S/C10H19Cl/c1-7(2)9-5-4-8(3)6-10(9)11/h7-10H,4-6H2,1-3H3/t8-,9+,10-/m1/s1
• InChIKey: OMLOJNNKKPNVKN-KXUCPTDWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,4R)-2-chloro-4-methyl-1-(propan-2-yl)cyclohexane
• IUPAC Traditional name: (1S,2R,4R)-2-chloro-1-isopropyl-4-methylcyclohexane
• Synonyms: (1R)-(-)-Menthyl chloride; (1S,2R,4R)-2-Chloro-1-isopropyl-1-methylcyclohexane; [1S-(1α,2β,4β)]-2-Chloro-4-methyl-1-(methylethyl)cyclohexane; (-)-Menthyl chloride; (1R,2S,5R)-(-)-Menthyl chloride; (1R)-(-)-氯代薄荷脑; (1S,2R,4R)-2-氯-1-异丙基-1-甲基环己烷; [1S-(1α,2β,4β)]-2-氯-4-甲基-1-(甲基乙基)环己烷; (-)-氯代薄荷脑

Database IDs

• CAS Number: 16052-42-9
• EC Number: 240-200-7
• MDL Number: MFCD00001481
• Beilstein Number: 1902297
• PubChem SID: 161001651; 24854981
• PubChem CID: 244509

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.018865
• LogD (pH = 7.4): 4.018865
• Log P: 4.018865
• Molar Refractivity: 50.4963 cm^3
• Polarizability: 20.23495 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -20--16.5 °C(lit.)
• Boiling Point: 101-101.5 °C/21 mmHg(lit.)
• Flash Point: 172.4 °F; 78 °C
• Density: 0.936 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4634(lit.)
• Optical Rotation: [α]20/D -52.4°, neat

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H19Cl

DETAILS

Sigma Aldrich - 249246

Packaging
1, 10 g in glass bottle