hexadeca-1,7-diene

• ChemBase ID: 157785
• Molecular Formular: C16H30
• Molecular Mass: 222.4094
• Monoisotopic Mass: 222.23475096
• SMILES: CCCCCCCC/C=C/CCCCC=C
• Canonical SMILES: CCCCCCCC/C=C/CCCCC=C
• InChI: InChI=1S/C16H30/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3,13,15H,1,4-12,14,16H2,2H3
• InChIKey: ZKGUVFWOQHIDON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadeca-1,7-diene
• IUPAC Traditional name: hexadeca-1,7-diene
• Synonyms: 1,7-Hexadecadiene; 1,7-十六烷二烯

Database IDs

• CAS Number: 125110-62-5
• MDL Number: MFCD01863065
• PubChem SID: 162251922; 24874247
• PubChem CID: 6278425

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.910915
• LogD (pH = 7.4): 6.910915
• Log P: 6.910915
• Molar Refractivity: 76.5789 cm^3
• Polarizability: 29.8424 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (GC)
• Grade: analytical standard, for food analysis
• Linear Formula: CH2=CH(CH2)4CH=CH(CH2)7CH3