cyclododeca-1,5,9-triene

• ChemBase ID: 107011
• Molecular Formular: C12H18
• Molecular Mass: 162.27132
• Monoisotopic Mass: 162.14085058
• SMILES: C1CC=CCCC=CCCC=C1
• Canonical SMILES: C1CC=CCCC=CCCC=C1
• InChI: InChI=1S/C12H18/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2,7-10H,3-6,11-12H2
• InChIKey: ZOLLIQAKMYWTBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclododeca-1,5,9-triene; (1Z,5Z,9Z)-cyclododeca-1,5,9-triene
• IUPAC Traditional name: 1,5,9-cyclododecatriene; (1Z,5Z,9Z)-cyclododeca-1,5,9-triene
• Synonyms: 1,5,9-BUTADIENE TRIMER; trans,trans,trans-1,5,9-Cyclododecatriene; 反,反,反-1,5,9-环十二烷基三烯

Database IDs

• CAS Number: 676-22-2
• EC Number: 211-626-0
• MDL Number: MFCD00003720
• Beilstein Number: 969880
• PubChem SID: 24857280; 162093681
• PubChem CID: 5364361

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.249059
• LogD (pH = 7.4): 4.249059
• Log P: 4.249059
• Molar Refractivity: 58.5618 cm^3
• Polarizability: 21.479834 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-35 °C; 33-35 °C(lit.)
• Boiling Point: 237-238 °C(lit.)
• Flash Point: 163.4 °F; 73 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2518
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2518 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.5% (GC)
• Grade: puriss.
• Empirical Formula (Hill Notation): C12H18

DETAILS

MP Biomedicals - 05202228

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 28760

Other Notes
Review1