1,2,4-triethenylcyclohexane

• ChemBase ID: 145967
• Molecular Formular: C12H18
• Molecular Mass: 162.27132
• Monoisotopic Mass: 162.14085058
• SMILES: C=CC1CCC(C(C1)C=C)C=C
• Canonical SMILES: C=CC1CCC(C(C1)C=C)C=C
• InChI: InChI=1S/C12H18/c1-4-10-7-8-11(5-2)12(6-3)9-10/h4-6,10-12H,1-3,7-9H2
• InChIKey: KTRQRAQRHBLCSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-triethenylcyclohexane
• IUPAC Traditional name: 1,2,4-triethenylcyclohexane
• Synonyms: 1,2,4-Trivinylcyclohexane, mixture of isomers; 1,2,4-Trivinylcyclohexane; 1,2,4-三乙烯基环己烷，异构体混合物

Database IDs

• CAS Number: 2855-27-8
• EC Number: 220-668-9
• MDL Number: MFCD00001515
• PubChem SID: 24900573; 162240167
• PubChem CID: 96529

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9502113
• LogD (pH = 7.4): 3.9502113
• Log P: 3.9502113
• Molar Refractivity: 55.1871 cm^3
• Polarizability: 21.479834 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85-88 °C/20 mmHg(lit.)
• Flash Point: 156.2 °F; 69 °C
• Density: 0.836 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.478(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• 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: 95+%; 98%
• Linear Formula: C6H9(CH=CH2)3

DETAILS

Sigma Aldrich - T89109

Packaging
5, 100, 500 g in glass bottle