hexadeca-1,15-diene

• ChemBase ID: 134516
• Molecular Formular: C16H30
• Molecular Mass: 222.4094
• Monoisotopic Mass: 222.23475096
• SMILES: C=CCCCCCCCCCCCCC=C
• Canonical SMILES: C=CCCCCCCCCCCCCC=C
• InChI: InChI=1S/C16H30/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-4H,1-2,5-16H2
• InChIKey: JEJVUMPKJVMOEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadeca-1,15-diene
• IUPAC Traditional name: hexadeca-1,15-diene
• Synonyms: 1,15-Hexadecadiene; 1,15-十六烷二烯

Database IDs

• CAS Number: 21964-51-2
• MDL Number: MFCD00216713
• Beilstein Number: 1701162
• PubChem SID: 24874248; 162228792
• PubChem CID: 519908

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.9688487
• LogD (pH = 7.4): 6.9688487
• Log P: 6.9688487
• Molar Refractivity: 75.5064 cm^3
• Polarizability: 29.8424 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -14--12 °C(lit.)
• Boiling Point: 142-147 °C/6 mmHg(lit.)
• Flash Point: 100 °C; 212 °F
• Density: 0.789 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.447

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98.5% (GC)
• Linear Formula: CH2=CH(CH2)12CH=CH2