(1Z,9Z)-cyclohexadeca-1,9-diene

• ChemBase ID: 152582
• Molecular Formular: C16H28
• Molecular Mass: 220.39352
• Monoisotopic Mass: 220.2191009
• SMILES: C1CC/C=C\CCCCCC/C=C\CCC1
• Canonical SMILES: C1CCC/C=C\CCCCCC/C=C\CC1
• InChI: InChI=1S/C16H28/c1-2-4-6-8-10-12-14-16-15-13-11-9-7-5-3-1/h1-2,15-16H,3-14H2/b2-1-,16-15-
• InChIKey: QCSDLMPAQMQZOE-QSWGICILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1Z,9Z)-cyclohexadeca-1,9-diene
• IUPAC Traditional name: (1Z,9Z)-cyclohexadeca-1,9-diene
• Synonyms: cis,cis-1,9-Cyclohexadecadiene; 顺,顺-1,9-环十六烷二烯

Database IDs

• CAS Number: 7431-74-5
• MDL Number: MFCD00055621
• Beilstein Number: 1363605
• PubChem SID: 162246727
• PubChem CID: 44148196

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.3892555
• LogD (pH = 7.4): 6.3892555
• Log P: 6.3892555
• Molar Refractivity: 75.8492 cm^3
• Polarizability: 29.094227 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 115 °C/0.001 mmHg(lit.)
• Flash Point: 100 °C; 212 °F

Safety Information

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

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C16H28

DETAILS

Sigma Aldrich - 28894

Packaging
250 mg in glass bottle