(1Z,4Z,8E)-cyclododeca-1,4,8-triene

• ChemBase ID: 134477
• Molecular Formular: C12H18
• Molecular Mass: 162.27132
• Monoisotopic Mass: 162.14085058
• SMILES: C1CC=CCC=CCCCC=C1
• Canonical SMILES: C1=CCCC=CCC=CCCC1
• InChI: InChI=1S/C12H18/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2,5,7-8,10H,3-4,6,9,11-12H2/b2-1-,7-5-,10-8+
• InChIKey: STFWPHPXWOGRGD-QJCSMBTFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1Z,4Z,8E)-cyclododeca-1,4,8-triene
• IUPAC Traditional name: (1Z,4Z,8E)-cyclododeca-1,4,8-triene
• Synonyms: trans,cis,cis-1,5,9-Cyclododecatriene; trans,trans,trans-1,5,9-Cyclododecatriene; 反,顺,顺-1,5,9-环十二烷基三烯; 反,反,反-1,5,9-环十二烷基三烯

Database IDs

• CAS Number: 2765-29-9; 676-22-2
• EC Number: 220-437-2; 211-626-0
• MDL Number: MFCD00003720; MFCD00066414
• Beilstein Number: 969880; 2038580
• PubChem SID: 162228753; 24857274
• PubChem CID: 13378675

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: 32-34°C
• Boiling Point: 237-238°C; 237-239 °C(lit.)
• Flash Point: 190.4 °F; 73°C(163°F); 88 °C
• Density: 0.88; 0.904 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.513

Safety Information

• European Hazard Symbols: Corrosive (C); Nature polluting (N); Harmful (Xn)
• UN Number: 2518; UN1759
• German water hazard class: 2
• Hazard Class: 6.1; 8
• Packing Group: 3; III
• Risk Statements: 20-51/53; 34-43-51/53
• Safety Statements: 24-26-36/37/39-45-61; 61
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318-H317-H303-H401-H411; H331-H411
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P273-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2518 6.1/PG 3

Product Information

• Purity: ≥96.0%; 97%, stab. with 30-50ppm 4-tert-butylcatechol
• Empirical Formula (Hill Notation): C12H18