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

• ChemBase ID: 147174
• 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-RYMQXAEESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 706-31-0
• EC Number: 211-893-3
• MDL Number: MFCD00063609
• Beilstein Number: 1362442
• PubChem SID: 24893188; 162241365
• PubChem CID: 6262774

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: -18 °C(lit.); -18°C
• Boiling Point: 230-232°C; 231 °C(lit.)
• Flash Point: 163.4 °F; 73 °C; 73°C(163°F)
• Density: 0.89; 0.89 g/mL at 25 °C(lit.)
• Refractive Index: 1.5070; n20/D 1.507(lit.)

Safety Information

• RTECS: GU2310000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 2518; UN2518
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20-36/37/38-43-51/53; 20-51/53
• Safety Statements: 61; 9-23-24-26-37-57
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H331-H315-H319-H317-H335-H227-H401-H411; H331-H411
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-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: 98%; 98+%
• Empirical Formula (Hill Notation): C12H18

DETAILS

Sigma Aldrich - C97482

Packaging
2 L in glass bottle
500 mL in glass bottle