(2S)-2-methylbutanenitrile

• ChemBase ID: 147515
• Molecular Formular: C5H9N
• Molecular Mass: 83.13166
• Monoisotopic Mass: 83.07349929
• SMILES: CC[C@H](C)C#N
• Canonical SMILES: C[C@H](C#N)CC
• InChI: InChI=1S/C5H9N/c1-3-5(2)4-6/h5H,3H2,1-2H3/t5-/m0/s1
• InChIKey: RCEJCSULJQNRQQ-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methylbutanenitrile
• IUPAC Traditional name: (2S)-2-methylbutanenitrile
• Synonyms: (S)-(+)-2-Methylbutyronitrile; (S)-(+)-2-甲基丁腈

Database IDs

• CAS Number: 25570-03-0
• MDL Number: MFCD00063013
• PubChem SID: 24854861; 162241703
• PubChem CID: 642159

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(lit.)
• Flash Point: 24 °C; 75.2 °F
• Density: 0.786 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.39(lit.)
• Optical Rotation: [α]20/D +31°, neat

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20/21/22
• Safety Statements: 16-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: C2H5CH(CH3)CN

DETAILS

Sigma Aldrich - 247308

Application
Chiral building block
Packaging
250 mg in ampule