(1r,4r)-1,4-dimethylcyclohexane

• ChemBase ID: 152517
• Molecular Formular: C8H16
• Molecular Mass: 112.21264
• Monoisotopic Mass: 112.12520051
• SMILES: C[C@H]1CC[C@@H](CC1)C
• Canonical SMILES: C[C@@H]1CC[C@H](CC1)C
• InChI: InChI=1S/C8H16/c1-7-3-5-8(2)6-4-7/h7-8H,3-6H2,1-2H3/t7-,8-
• InChIKey: QRMPKOFEUHIBNM-ZKCHVHJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-1,4-dimethylcyclohexane
• IUPAC Traditional name: (1r,4r)-1,4-dimethylcyclohexane
• Synonyms: trans-Hexahydro-p-xylene; trans-1,4-Dimethylcyclohexane; 反六氢对二甲苯; 反-1,4-二甲基环己烷

Database IDs

• CAS Number: 2207-04-7
• EC Number: 218-622-8
• MDL Number: MFCD00064955
• Beilstein Number: 1900344
• PubChem SID: 162246662; 24864859
• PubChem CID: 11523

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: 117-119 °C
• Flash Point: 42.8 °F; 6 °C
• Density: 0.761 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.421

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: 11-22
• Safety Statements: 9-16-33
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302
• GHS Precautionary statements: P210
• 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: ≥98.0% (GC)
• Empirical Formula (Hill Notation): C8H16

DETAILS

Sigma Aldrich - 40000

Packaging
5 mL in glass bottle