(1E,5E,9E)-cyclododeca-1,5,9-triene

• ChemBase ID: 151435
• Molecular Formular: C12H18
• Molecular Mass: 162.27132
• Monoisotopic Mass: 162.14085058
• SMILES: C1C=CCCC=CCCC=CC1
• 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/b2-1+,9-7+,10-8+
• InChIKey: ZOLLIQAKMYWTBR-FFWAUJBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E,5E,9E)-cyclododeca-1,5,9-triene
• IUPAC Traditional name: 1,5,9-cyclododecatriene
• Synonyms: 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: 24854035; 162245588
• PubChem CID: 638081

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(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

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C12H18

DETAILS

Sigma Aldrich - 234273

Packaging
5, 25 g in glass bottle