pentanenitrile

• ChemBase ID: 109067
• Molecular Formular: C5H9N
• Molecular Mass: 83.13166
• Monoisotopic Mass: 83.07349929
• SMILES: CCCCC#N
• Canonical SMILES: CCCCC#N
• InChI: InChI=1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3
• InChIKey: RFFFKMOABOFIDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentanenitrile
• IUPAC Traditional name: valeronitrile
• Synonyms: n-BUTYL CYANIDE; Butyl cyanide; Valeronitrile; n-Butyl cyanide; Pentanenitrile; 丁基氰; 戊腈

Database IDs

• CAS Number: 110-59-8
• EC Number: 203-781-8
• MDL Number: MFCD00001974
• Beilstein Number: 1736706
• Merck Index: 149905
• PubChem SID: 162094965; 24849337; 24890022; 24869532
• PubChem CID: 8061

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4242764
• LogD (pH = 7.4): 1.4242764
• Log P: 1.4242764
• Molar Refractivity: 25.4519 cm^3
• Polarizability: 9.781499 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -96 °C(lit.); -96°C
• Boiling Point: 139-141 °C(lit.); 139-141°C
• Flash Point: 104 °F; 38°C(100°F); 40 °C
• Density: 0.795 g/mL at 25 °C(lit.); 0.797
• Refractive Index: 1.3970; n20/D 1.397; n20/D 1.397(lit.)

Safety Information

• RTECS: YV8195000
• European Hazard Symbols: Toxic (T); X
• UN Number: 1992; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-22; 10-25
• Safety Statements: 23-36; 36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301; H301-H226
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A; P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1992 3/PG 3

Product Information

• Purity: ≥99.0% (GC); 99%; 99.5%
• Grade: analytical standard, for environmental analysis; puriss.
• Linear Formula: CH3(CH2)3CN

DETAILS

MP Biomedicals - 05209695

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 155098

Packaging
100 g in glass bottle