3,3-dimethoxypropanenitrile

• ChemBase ID: 137148
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: COC(CC#N)OC
• Canonical SMILES: COC(CC#N)OC
• InChI: InChI=1S/C5H9NO2/c1-7-5(8-2)3-4-6/h5H,3H2,1-2H3
• InChIKey: JYHSJQNYYLGMEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethoxypropanenitrile
• IUPAC Traditional name: 3,3-dimethoxypropanenitrile
• Synonyms: 3,3-Dimethoxypropionitrile; 3,3-二甲氧基丙腈

Database IDs

• CAS Number: 57597-62-3
• EC Number: 260-842-1
• MDL Number: MFCD00044797
• PubChem SID: 162231413; 24884156
• PubChem CID: 93731

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.1763969
• LogD (pH = 7.4): 0.1763969
• Log P: 0.1763969
• Molar Refractivity: 28.5569 cm^3
• Polarizability: 11.217458 Å^3
• Polar Surface Area: 42.25 Å^2

PROPERTIES

Physical Property

• Boiling Point: 92.5 °C/30 mmHg(lit.)
• Flash Point: 182 °F; 188.6 °F; 83 °C; 87 °C
• Density: 1.026 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.414(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22; 20/21/22-36/38
• Safety Statements: 23-26-28.1-37/39; 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302 + H312 + H332-H315-H319
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: 90%; 99%
• Grade: technical grade
• Impurities: ≤10% cis and trans 3-Methoxypropenenitrile
• Linear Formula: (CH3O)2CHCH2CN

DETAILS

Sigma Aldrich - 657948

Packaging
25 mL in glass bottle