3-methylbutanenitrile

• ChemBase ID: 147722
• Molecular Formular: C5H9N
• Molecular Mass: 83.13166
• Monoisotopic Mass: 83.07349929
• SMILES: CC(C)CC#N
• Canonical SMILES: CC(CC#N)C
• InChI: InChI=1S/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3
• InChIKey: QHDRKFYEGYYIIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutanenitrile
• IUPAC Traditional name: butanenitrile, 3-methyl-
• Synonyms: Isovaleronitrile; 3-Methylbutanenitrile; 异戊腈

Database IDs

• CAS Number: 625-28-5
• EC Number: 210-884-1
• MDL Number: MFCD00001944
• PubChem SID: 24858675; 162241906
• PubChem CID: 12244

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2667267
• LogD (pH = 7.4): 1.2667267
• Log P: 1.2667267
• Molar Refractivity: 25.3995 cm^3
• Polarizability: 9.781499 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 128-130 °C/730 mmHg(lit.)
• Flash Point: 28 °C; 82.4 °F
• Density: 0.795 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.393(lit.)

Safety Information

• RTECS: NY1750000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• 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: 98%
• Linear Formula: (CH3)2CHCH2CN

DETAILS

Sigma Aldrich - 308528

Packaging
5, 25 g in glass bottle