undeca-1,3,5-triene

• ChemBase ID: 108116
• Molecular Formular: C11H18
• Molecular Mass: 150.26062
• Monoisotopic Mass: 150.14085058
• SMILES: CCCCC/C=C/C=C/C=C
• Canonical SMILES: CCCCC/C=C/C=C/C=C
• InChI: InChI=1S/C11H18/c1-3-5-7-9-11-10-8-6-4-2/h3,5,7,9,11H,1,4,6,8,10H2,2H3
• InChIKey: JQQDKNVOSLONRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: undeca-1,3,5-triene
• IUPAC Traditional name: 1,3,5-undecatriene
• Synonyms: 1,3,5-UNDECATRIENE; 1,3,5-Undecatriene, mixture of 1,3(E),5(Z) and 1,3(E),5(E) isomers

Database IDs

• CAS Number: 16356-11-9; 151123-08-9
• EC Number: 240-416-1
• MDL Number: MFCD00015699
• PubChem SID: 24901882; 162095467
• PubChem CID: 5367412
• FEMA ID: 3795
• Flavis Number: 1.061

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.32615
• LogD (pH = 7.4): 4.32615
• Log P: 4.32615
• Molar Refractivity: 54.6905 cm^3
• Polarizability: 20.384577 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 280-285 °C(lit.)
• Flash Point: 172.4 °F; 78 °C
• Density: 0.79 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.513(lit.)
• Organoleptic: pineapple; green

Safety Information

• RTECS: YQ2833000
• German water hazard class: 3

Product Information

• Purity: ≥70%
• Grade: Halal; Kosher
• Contains: 0.10% alpha-tocopherol, synthetic as antioxidant
• Linear Formula: CH3(CH2)4(CH=CH)2CH=CH2

DETAILS

MP Biomedicals - 05206114

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W379506

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle