4-ethenylcyclohex-1-ene

• ChemBase ID: 125459
• Molecular Formular: C8H12
• Molecular Mass: 108.18088
• Monoisotopic Mass: 108.09390038
• SMILES: C=CC1CC=CCC1
• Canonical SMILES: C=CC1CCC=CC1
• InChI: InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h2-4,8H,1,5-7H2
• InChIKey: BBDKZWKEPDTENS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethenylcyclohex-1-ene
• IUPAC Traditional name: 4-vinylcyclohexene
• Synonyms: Butadiene dimer, 4-ethenylcyclohexene, 1-vinyl-3-cyclohexene; 4-vinyl-1-cyclohexene; 4-Vinylcyclohexene; 4-Vinyl-1-cyclohexene; 4-乙烯基-1-环己烯

Database IDs

• CAS Number: 100-40-3
• EC Number: 202-848-9
• MDL Number: MFCD00001576
• Beilstein Number: 1901553
• PubChem SID: 162219809; 24889964; 24850432
• PubChem CID: 7499
• Chemspider ID: 7218
• KEGG ID: C19310
• Wikipedia Title: 4-Vinylcyclohexene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7330902
• LogD (pH = 7.4): 2.7330902
• Log P: 2.7330902
• Molar Refractivity: 37.9163 cm^3
• Polarizability: 14.319889 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.05 g/L in water; soluble in benzene, diethyl ether, petroleum ether
• Apperance: colorless liquid
• Melting Point: -101 °C(lit.); -108.9°C
• Boiling Point: 126-127 °C(lit.); 128.9°C
• Flash Point: 16 °C; 21.2°C; 60.8 °F
• Auto Ignition Point: 517 °F
• Density: 0.8299 g/cm^3 at 20°C; 0.831 g/mL at 20 °C; 0.832 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.463(lit.); n20/D 1.464
• Vapor Pressure: 10.2 mmHg ( 25 °C); 2 kPa at 25°C
• Vapor Density: 3.76 (vs air)

Safety Information

• RTECS: GW6650000
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-38-40-65; R20 R22
• Safety Statements: 16-33-36/37
• EU Index: Harmful (Xn)
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• LD50: 2563 mg/kg (oral, rat)
• GHS Hazard statements: H225-H304-H315-H351
• GHS Precautionary statements: P210-P281-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 1993 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); ≥99.5% (GC); 97%; 99%
• Grade: analytical standard; purum
• Impurities: cyclooctadiene
• Contains: 25-200 ppm p-tert-butylcatechol as inhibitor
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: C6H9CH=CH2

DETAILS

Sigma Aldrich - V2208

Packaging
100 mL in glass bottle

Sigma Aldrich - 173118

包装
1 L in glass bottle