2-{[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}acetyl chloride

• ChemBase ID: 149631
• Molecular Formular: C12H21ClO2
• Molecular Mass: 232.74694
• Monoisotopic Mass: 232.12300759
• SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OCC(=O)Cl)C(C)C
• Canonical SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OCC(=O)Cl)C(C)C
• InChI: InChI=1S/C12H21ClO2/c1-8(2)10-5-4-9(3)6-11(10)15-7-12(13)14/h8-11H,4-7H2,1-3H3/t9-,10+,11-/m1/s1
• InChIKey: VNMCKLVHDJADEB-OUAUKWLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}acetyl chloride
• IUPAC Traditional name: 2-{[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl]oxy}acetyl chloride
• Synonyms: (-)-Menthoxyacetyl chloride; (-)-薄荷氧基乙酰氯

Database IDs

• CAS Number: 15356-62-4
• MDL Number: MFCD00044947
• PubChem SID: 24868846; 162243794
• PubChem CID: 11009846

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3187127
• LogD (pH = 7.4): 3.3187127
• Log P: 3.3187127
• Molar Refractivity: 62.1396 cm^3
• Polarizability: 24.73854 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.033 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.469(lit.)
• Optical Rotation: [α]25/D -10°, neat

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H21ClO2

DETAILS

Sigma Aldrich - 453714

Packaging
5 g in glass bottle