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

• ChemBase ID: 107520
• 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+
• InChIKey: KVZJLSYJROEPSQ-OCAPTIKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-1,2-dimethylcyclohexane
• IUPAC Traditional name: (1R,2S)-1,2-dimethylcyclohexane
• Synonyms: cis-1,2-DIMETHYLCYCLOHEXANE; cis-Hexahydro-o-xylene; cis-1,2-Dimethylcyclohexane; 顺六氢邻二甲苯; 顺-1,2-二甲基环己烷

Database IDs

• CAS Number: 2207-01-4
• EC Number: 218-621-2
• MDL Number: MFCD00063621
• Beilstein Number: 1900322
• PubChem SID: 162093657; 24857480
• PubChem CID: 16628

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

• Apperance: Liquid
• Melting Point: -50°C
• Boiling Point: 129-130 °C(lit.); 129-130°C; 130°C
• Flash Point: 11 °C; 12°C(54°F); 51.8 °F
• Auto Ignition Point: 579 °F
• Density: 0.796; 0.796 g/ml; 0.796 g/mL at 25 °C(lit.)
• Refractive Index: 1.4360; n20/D 1.436(lit.)
• Vapor Pressure: 28 mmHg ( 37.7 °C)

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 2263; UN2263
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; 11-65; R:11-18
• Safety Statements: 7-33-43-60; 9-16-33-62; S:9-16-29
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H225-H304
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A; 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%; 99+%
• Linear Formula: C6H10(CH3)2

DETAILS

MP Biomedicals - 05204054

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 290637

Packaging
5, 25 g in glass bottle