(1R,2R)-1,2-dimethylcyclohexane

• ChemBase ID: 144884
• 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-/m1/s1
• InChIKey: KVZJLSYJROEPSQ-HTQZYQBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-1,2-dimethylcyclohexane
• IUPAC Traditional name: (1R,2R)-1,2-dimethylcyclohexane
• Synonyms: trans-Hexahydro-o-xylene; trans-1,2-Dimethylcyclohexane; 反-1,2-二甲基环己烷; 反六氢邻二甲苯

Database IDs

• CAS Number: 6876-23-9
• EC Number: 229-979-4
• MDL Number: MFCD00001505
• Beilstein Number: 3193642
• PubChem SID: 162239096; 24857481; 24864827
• PubChem CID: 23313

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: 36.7032 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: -89 °C(lit.)
• Boiling Point: 123-124 °C(lit.)
• Flash Point: 44.6 °F; 7 °C
• Auto Ignition Point: 579 °F
• Density: 0.77 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.427; n20/D 1.427(lit.)
• Vapor Pressure: 36.6 mmHg ( 37.7 °C)

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 2263
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-65
• Safety Statements: 9-16-33-62
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304
• GHS Precautionary statements: P210-P301 + P310-P331
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2263 3/PG 2

Product Information

• Purity: ≥99.0% (GC); 99%
• Grade: purum
• Linear Formula: C6H10(CH3)2

DETAILS

Sigma Aldrich - 290645

Packaging
5 g in glass bottle