1,2-dimethylcyclohexane

• ChemBase ID: 110448
• Molecular Formular: C8H16
• Molecular Mass: 112.21264
• Monoisotopic Mass: 112.12520051
• SMILES: CC1CCCCC1C
• Canonical SMILES: CC1CCCCC1C
• InChI: InChI=1S/C8H16/c1-7-5-3-4-6-8(7)2/h7-8H,3-6H2,1-2H3
• InChIKey: KVZJLSYJROEPSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethylcyclohexane
• IUPAC Traditional name: 1,2-dimethylcyclohexane
• Synonyms: Hexahydro-o-xylene; 1,2-Dimethylcyclohexane, mixture of cis and trans; 1,2-Dimethylcyclohexane; 1,2-Dimethylcyclohexane, cis + trans; 1,2-DIMETHYLCYCLOHEXANE, cis-trans; 六氢邻二甲苯; 1,2-二甲基环己烷，顺反异构体混合物; 1,2-二甲基环己烷; 1,2-二甲基环己烷, 顺式+反式

Database IDs

• CAS Number: 583-57-3
• EC Number: 209-509-4
• MDL Number: MFCD00064172
• Beilstein Number: 1900320
• PubChem SID: 24893474; 162095916; 24864834
• PubChem CID: 11416

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

• Boiling Point: 123-124°C; 124 °C(lit.); 127-130 °C(lit.)
• Flash Point: 15°C(59°F); 48.2 °F; 9 °C
• Density: 0.778; 0.778 g/mL at 25 °C(lit.); 0.793 g/mL at 20 °C(lit.)
• Refractive Index: 1.4320; n20/D 1.432(lit.); n20/D 1.434

Safety Information

• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 2263; UN2263
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-65; 11-65-67
• Safety Statements: 33-36; 9-16-33-62
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304; H225-H304-H336
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-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: ≥97.0% (GC); 98%; 99%
• Grade: purum
• Linear Formula: C6H10(CH3)2
• Empirical Formula (Hill Notation): C8H16

DETAILS

MP Biomedicals - 05215052

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D153001

Packaging
100 g in glass bottle