(1S,2S)-1,2-dimethylcyclohexane

• ChemBase ID: 107818
• Molecular Formular: C8H16
• Molecular Mass: 112.21264
• Monoisotopic Mass: 112.12520051
• SMILES: C[C@H]1CCCC[C@@H]1C
• Canonical SMILES: C[C@H]1CCCC[C@@H]1C
• InChI: InChI=1S/C8H16/c1-7-5-3-4-6-8(7)2/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1
• InChIKey: KVZJLSYJROEPSQ-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-1,2-dimethylcyclohexane
• IUPAC Traditional name: (1S,2S)-1,2-dimethylcyclohexane
• Synonyms: trans-1,2-DIMETHYLCYCLOHEXANE

Database IDs

• CAS Number: 6876-23-9
• PubChem SID: 162093535
• PubChem CID: 252360

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.24145
• LogD (pH = 7.4): 3.24145
• Log P: 3.24145
• Molar Refractivity: 36.703197 cm^3
• Polarizability: 14.776336 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -90°C
• Boiling Point: 124°C
• Density: 0.785 g/ml

Safety Information

• European Hazard Symbols: Flammable (F)
• Risk Statements: R:18
• Safety Statements: S:9-16-29

DETAILS

MP Biomedicals - 05205128

MP Biomedicals Rare Chemical collection