(9Z)-henicos-9-ene

• ChemBase ID: 150359
• Molecular Formular: C21H42
• Molecular Mass: 294.55818
• Monoisotopic Mass: 294.32865134
• SMILES: CCCCCCCCCCC/C=C\CCCCCCCC
• Canonical SMILES: CCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C21H42/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-21H2,1-2H3/b19-17-
• InChIKey: NVBODECJSYHQIE-ZPHPHTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9Z)-henicos-9-ene
• IUPAC Traditional name: (9Z)-henicos-9-ene
• Synonyms: cis-9-Heneicosene; 顺-9-二十一碳烯

Database IDs

• CAS Number: 39836-21-0
• MDL Number: MFCD00009842
• PubChem SID: 24854980; 162244520
• PubChem CID: 9922171

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 9.437746
• LogD (pH = 7.4): 9.437746
• Log P: 9.437746
• Molar Refractivity: 99.5398 cm^3
• Polarizability: 39.304688 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 144 °F; 62 °C
• Refractive Index: n20/D 1.45(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Linear Formula: CH3(CH2)10CH=CH(CH2)7CH3

DETAILS

Sigma Aldrich - 249238

Packaging
5 g in glass bottle