2-methylpentanedinitrile

• ChemBase ID: 138542
• Molecular Formular: C6H8N2
• Molecular Mass: 108.14112
• Monoisotopic Mass: 108.06874827
• SMILES: CC(CCC#N)C#N
• Canonical SMILES: N#CCCC(C#N)C
• InChI: InChI=1S/C6H8N2/c1-6(5-8)3-2-4-7/h6H,2-3H2,1H3
• InChIKey: FPPLREPCQJZDAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpentanedinitrile
• IUPAC Traditional name: 2-methylpentanedinitrile
• Synonyms: 2-Methylglutaronitrile; 2-甲基戊二腈

Database IDs

• CAS Number: 4553-62-2
• EC Number: 224-923-5
• MDL Number: MFCD00001875
• Beilstein Number: 1741955
• PubChem SID: 24866765; 162232797
• PubChem CID: 20686

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7049697
• LogD (pH = 7.4): 0.7049697
• Log P: 0.7049697
• Molar Refractivity: 30.6711 cm^3
• Polarizability: 11.469436 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -45 °C(lit.)
• Boiling Point: 269-271 °C(lit.)
• Flash Point: 115 °C; 239 °F
• Density: 0.95 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.434(lit.)

Safety Information

• RTECS: YV8140000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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

Product Information

• Purity: 80%; 99%
• Grade: technical grade
• Impurities: <0.1% benzene; ≤0.5% benzene
• Linear Formula: NCCH(CH3)CH2CH2CN

DETAILS

Sigma Aldrich - 211397

Legal Information
DuPont product

Sigma Aldrich - 427519

Packaging
1 L in glass bottle
250 mL in glass bottle