1,4-dimethylcyclohexane

• ChemBase ID: 147192
• Molecular Formular: C8H16
• Molecular Mass: 112.21264
• Monoisotopic Mass: 112.12520051
• SMILES: CC1CCC(CC1)C
• Canonical SMILES: CC1CCC(CC1)C
• InChI: InChI=1S/C8H16/c1-7-3-5-8(2)6-4-7/h7-8H,3-6H2,1-2H3
• InChIKey: QRMPKOFEUHIBNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethylcyclohexane
• IUPAC Traditional name: 1,4-dimethylcyclohexane
• Synonyms: 1,4-Dimethylcyclohexane, mixture of cis and trans; 1,4-二甲基环己烷，顺反异构体混合物

Database IDs

• CAS Number: 589-90-2
• EC Number: 209-663-2
• MDL Number: MFCD00001508
• PubChem SID: 24846991; 162241383
• 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

• Melting Point: -87 °C(lit.)
• Boiling Point: 120 °C(lit.)
• Flash Point: 16 °C; 60.8 °F
• Density: 0.773 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.426(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 2263
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-38-51/53-65-67
• Safety Statements: 9-16-33-61-62
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H336-H411
• GHS Precautionary statements: P210-P261-P273-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%
• Linear Formula: C6H10(CH3)2

DETAILS

Sigma Aldrich - 110507

Packaging
5 g in glass bottle