(4-cyclohexyl-2-methylpentan-2-yl)cyclohexane

• ChemBase ID: 137464
• Molecular Formular: C18H34
• Molecular Mass: 250.46256
• Monoisotopic Mass: 250.26605109
• SMILES: CC(CC(C)(C)C1CCCCC1)C1CCCCC1
• Canonical SMILES: CC(C1CCCCC1)CC(C1CCCCC1)(C)C
• InChI: InChI=1S/C18H34/c1-15(16-10-6-4-7-11-16)14-18(2,3)17-12-8-5-9-13-17/h15-17H,4-14H2,1-3H3
• InChIKey: XUVKLBIJXLIPDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-cyclohexyl-2-methylpentan-2-yl)cyclohexane
• IUPAC Traditional name: (4-cyclohexyl-2-methylpentan-2-yl)cyclohexane
• Synonyms: 1,1′-(1,1,3-Trimethyl-1,3-propanediyl)biscyclohexane; 1,1′-(1,1,3-三甲基-1,3-丙二基)二环己烷

Database IDs

• CAS Number: 38970-72-8
• EC Number: 254-227-7
• MDL Number: MFCD00067040
• PubChem SID: 24870240; 162231726
• PubChem CID: 94492

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.76379
• LogD (pH = 7.4): 6.76379
• Log P: 6.76379
• Molar Refractivity: 80.6803 cm^3
• Polarizability: 32.502113 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 310 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.886 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.49(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 90%
• Grade: technical grade
• Linear Formula: C6H11CH(CH3)CH2C(CH3)2C6H11