cyclododecene

• ChemBase ID: 146544
• Molecular Formular: C12H22
• Molecular Mass: 166.30308
• Monoisotopic Mass: 166.1721507
• SMILES: C1CCCCCC=CCCCC1
• Canonical SMILES: C1CCCCCC=CCCCC1
• InChI: InChI=1S/C12H22/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2H,3-12H2
• InChIKey: HYPABJGVBDSCIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclododecene
• IUPAC Traditional name: cyclododecene
• Synonyms: Cyclododecene; Cyclododecene, mixture of cis and trans; 环十二烯; 环十二烯，顺式和反式混合物

Database IDs

• CAS Number: 1501-82-2
• EC Number: 216-117-7
• MDL Number: MFCD00003721
• Beilstein Number: 2037841
• PubChem SID: 162240738; 24893193
• PubChem CID: 15164

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.9729023
• LogD (pH = 7.4): 4.9729023
• Log P: 4.9729023
• Molar Refractivity: 56.3286 cm^3
• Polarizability: 21.934963 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 232-245 °C(lit.)
• Flash Point: 201.2 °F; 94 °C
• Density: 0.863 g/mL at 25 °C(lit.); 0.870 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.484(lit.); n20/D 1.485

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥96.0% (GC); 96%
• Grade: purum
• Empirical Formula (Hill Notation): C12H22

DETAILS

Sigma Aldrich - C97601

Packaging
100 g in glass bottle