1-(propan-2-yl)cyclohex-1-ene

• ChemBase ID: 138074
• Molecular Formular: C9H16
• Molecular Mass: 124.22334
• Monoisotopic Mass: 124.12520051
• SMILES: CC(C)C1=CCCCC1
• Canonical SMILES: CC(C1=CCCCC1)C
• InChI: InChI=1S/C9H16/c1-8(2)9-6-4-3-5-7-9/h6,8H,3-5,7H2,1-2H3
• InChIKey: ZYMCVIZKLGUPBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)cyclohex-1-ene
• IUPAC Traditional name: 1-isopropylcyclohex-1-ene
• Synonyms: 1-Isopropyl-1-cyclohexene; 1-异丙基-1-环己烯

Database IDs

• CAS Number: 4292-04-0
• MDL Number: MFCD00010613
• PubChem SID: 162232332; 24857289
• PubChem CID: 521124

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2804394
• LogD (pH = 7.4): 3.2804394
• Log P: 3.2804394
• Molar Refractivity: 42.1542 cm^3
• Polarizability: 16.394049 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 155-157 °C(lit.)
• Flash Point: 26 °C; 78.8 °F
• Density: 0.824 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.455(lit.)

Safety Information

• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16-29-33
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3295 3/PG 3

Product Information

• Purity: 75%
• Linear Formula: C6H9CH(CH3)2

DETAILS

Sigma Aldrich - 287733

Other Notes
remainder 3-isopropyl-1-cyclohexene and 4-isopropyl-1-cyclohexene