heptadecanenitrile

• ChemBase ID: 152107
• Molecular Formular: C17H33N
• Molecular Mass: 251.45062
• Monoisotopic Mass: 251.26130006
• SMILES: CCCCCCCCCCCCCCCCC#N
• Canonical SMILES: CCCCCCCCCCCCCCCCC#N
• InChI: InChI=1S/C17H33N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h2-16H2,1H3
• InChIKey: ZXPWFWWSCFIFII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptadecanenitrile
• IUPAC Traditional name: heptadecanenitrile
• Synonyms: Heptadecanenitrile; 十七腈

Database IDs

• CAS Number: 5399-02-0
• EC Number: 226-432-1
• MDL Number: MFCD00042635
• Beilstein Number: 1775016
• PubChem SID: 24850142; 162246252
• PubChem CID: 79388

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.7591004
• LogD (pH = 7.4): 6.7591004
• Log P: 6.7591004
• Molar Refractivity: 80.6639 cm^3
• Polarizability: 31.934336 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (GC)
• Linear Formula: CH3(CH2)15CN

DETAILS

Sigma Aldrich - 16564

Packaging
1, 5 g in poly bottle