octanenitrile

• ChemBase ID: 110637
• Molecular Formular: C8H15N
• Molecular Mass: 125.2114
• Monoisotopic Mass: 125.12044949
• SMILES: CCCCCCCC#N
• Canonical SMILES: CCCCCCCC#N
• InChI: InChI=1S/C8H15N/c1-2-3-4-5-6-7-8-9/h2-7H2,1H3
• InChIKey: YSIMAPNUZAVQER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octanenitrile
• IUPAC Traditional name: octanonitrile
• Synonyms: Caprylonitrile; Heptyl cyanide; CAPRYLONITRILE; 1-Cyanoheptane; n-Heptyl cyanide; Octanenitrile; 辛腈; 辛基腈

Database IDs

• CAS Number: 124-12-9
• EC Number: 204-682-2
• MDL Number: MFCD00001983
• Beilstein Number: 1744063
• PubChem SID: 162096159; 24847865
• PubChem CID: 31286

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7579823
• LogD (pH = 7.4): 2.7579823
• Log P: 2.7579823
• Molar Refractivity: 39.2549 cm^3
• Polarizability: 15.316708 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -45 °C(lit.); -45°C
• Boiling Point: 198-200 °C(lit.); 198-200°C
• Flash Point: 165.2 °F; 74 °C
• Density: 0.814; 0.814 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.42(lit.)

Safety Information

• RTECS: RG9700300
• European Hazard Symbols: X; Irritant (Xi); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 20/21/22; 22; R:36/37/38
• Safety Statements: 36; 36/37; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H227; H302-H312-H332
• GHS Precautionary statements: P280; P280F
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3(CH2)6CN

DETAILS

MP Biomedicals - 05215783

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 128538

Packaging
25 g in glass bottle