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

• ChemBase ID: 148694
• Molecular Formular: C11H21ClO
• Molecular Mass: 204.73684
• Monoisotopic Mass: 204.12809297
• SMILES: C[C@H]1CC[C@@H]([C@H](C1)OCCl)C(C)C
• Canonical SMILES: ClCO[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
• InChI: InChI=1S/C11H21ClO/c1-8(2)10-5-4-9(3)6-11(10)13-7-12/h8-11H,4-7H2,1-3H3/t9-,10+,11-/m0/s1
• InChIKey: XOPLTFUYFXWFGB-AXFHLTTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4S)-2-(chloromethoxy)-4-methyl-1-(propan-2-yl)cyclohexane
• IUPAC Traditional name: (1R,2S,4S)-2-(chloromethoxy)-1-isopropyl-4-methylcyclohexane
• Synonyms: (+)-Chloromethyl menthyl ether; (+)-氯甲基薄荷醚

Database IDs

• CAS Number: 103128-76-3
• MDL Number: MFCD09039273
• PubChem SID: 162242869; 24861717
• PubChem CID: 13131451

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9211566
• LogD (pH = 7.4): 3.9211566
• Log P: 3.9211566
• Molar Refractivity: 56.8359 cm^3
• Polarizability: 22.776318 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72 °C/0.4 mmHg(lit.)
• Flash Point: 107 °C; 224.6 °F
• Density: 0.994 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.467(lit.)
• Optical Rotation: [α]24/D +181.0°, c = 2 in methylene chloride

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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 97%
• Optical Purity: ee: 98% (GLC)
• Empirical Formula (Hill Notation): C11H21ClO

DETAILS

Sigma Aldrich - 349925

Packaging
5 g in glass bottle