octadecanenitrile

• ChemBase ID: 145533
• Molecular Formular: C18H35N
• Molecular Mass: 265.4772
• Monoisotopic Mass: 265.27695013
• SMILES: CCCCCCCCCCCCCCCCCC#N
• Canonical SMILES: CCCCCCCCCCCCCCCCCC#N
• InChI: InChI=1S/C18H35N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-17H2,1H3
• InChIKey: RHSBIGNQEIPSCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadecanenitrile
• IUPAC Traditional name: octadecanenitrile
• Synonyms: Heptadecyl cyanide; Stearonitrile; 十八烷腈; 硬脂腈

Database IDs

• CAS Number: 638-65-3
• EC Number: 211-345-3
• MDL Number: MFCD00001947
• PubChem SID: 162239738; 24847497
• PubChem CID: 12532

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.203669
• LogD (pH = 7.4): 7.203669
• Log P: 7.203669
• Molar Refractivity: 85.2649 cm^3
• Polarizability: 33.78108 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 38-40 °C(lit.)
• Boiling Point: 274 °C/100 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.818 g/mL at 25 °C(lit.)

Safety Information

• RTECS: WI5500000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥90%
• Grade: technical grade
• Linear Formula: CH3(CH2)16CN

DETAILS

Sigma Aldrich - 122580

Packaging
25 g in glass bottle