cyclohexylcyclohexane

• ChemBase ID: 10655
• Molecular Formular: C12H22
• Molecular Mass: 166.30308
• Monoisotopic Mass: 166.1721507
• SMILES: C1CCCC(C1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)C1CCCCC1
• InChI: InChI=1S/C12H22/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11-12H,1-10H2
• InChIKey: WVIIMZNLDWSIRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexylcyclohexane
• IUPAC Traditional name: dicyclohexyl
• Synonyms: Dicyclohexyl; Bicyclohexyl; Bicyclohexyl; 双环己烷; 环己基环己烷; 联环己烷

Database IDs

• CAS Number: 92-51-3
• EC Number: 202-161-4
• MDL Number: MFCD00003815
• Beilstein Number: 1848266
• PubChem SID: 160973962; 24894172
• PubChem CID: 7094

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.555999
• LogD (pH = 7.4): 4.555999
• Log P: 4.555999
• Molar Refractivity: 53.305 cm^3
• Polarizability: 21.420174 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 3-4 °C(lit.); 3-4°C
• Boiling Point: 226-228°C; 226-228°C; 227 °C(lit.)
• Flash Point: 197.6 °F; 92 °C; 92°C(198°F)
• Auto Ignition Point: 473 °F
• Density: 0.864; 0.864 g/mL at 25 °C(lit.)
• Refractive Index: 1.478; 1.4790; n20/D 1.478(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: true; 是
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H227; H400
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A; P273
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Pharmacology Properties

• Gene Information: human ... CYP1A2(1544), ESR1(2099)

Product Information

• Purity: 98%; 99%
• Linear Formula: C6H11C6H11

DETAILS

Sigma Aldrich - D79403

Packaging
5, 25, 100 g in glass bottle