2-methylbutanenitrile

• ChemBase ID: 140418
• Molecular Formular: C5H9N
• Molecular Mass: 83.13166
• Monoisotopic Mass: 83.07349929
• SMILES: CCC(C)C#N
• Canonical SMILES: CC(C#N)CC
• InChI: InChI=1S/C5H9N/c1-3-5(2)4-6/h5H,3H2,1-2H3
• InChIKey: RCEJCSULJQNRQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbutanenitrile
• IUPAC Traditional name: 2-methylbutyronitrile
• Synonyms: 2-Methylbutyronitrile; 2-methylbutanenitrile; 2-甲基丁腈

Database IDs

• CAS Number: 18936-17-9
• EC Number: 242-687-1
• MDL Number: MFCD00001877
• PubChem SID: 162234662
• PubChem CID: 29339

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.522694
• LogD (pH = 7.4): 1.522694
• Log P: 1.522694
• Molar Refractivity: 25.4254 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: 125-126 °C
• Flash Point: 25 °C; 77 °F
• Hydrophobicity(logP): 0.973

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• German water hazard class: 3
• Risk Statements: 10-23/24/25-51/53-65
• Safety Statements: 36/37-45-61-62
• GHS Pictograms: GHS02; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H300-H304-H311-H331-H411
• GHS Precautionary statements: P261-P264-P273-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥80.0% (GC); 95%; 95+%
• Grade: Lonza quality
• Empirical Formula (Hill Notation): C5H9N

DETAILS

Sigma Aldrich - 688991

Packaging
1, 25 kg in glass bottle