4,4-dimethoxybutanenitrile

• ChemBase ID: 145135
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: COC(CCC#N)OC
• Canonical SMILES: COC(CCC#N)OC
• InChI: InChI=1S/C6H11NO2/c1-8-6(9-2)4-3-5-7/h6H,3-4H2,1-2H3
• InChIKey: XJHNCGVHPLDMRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethoxybutanenitrile
• IUPAC Traditional name: 4,4-dimethoxybutanenitrile
• Synonyms: 4,4-Dimethoxybutyronitrile; 3-Cyanopropionaldehyde dimethyl acetal; 4,4-Dimethoxybutyronitrile; 4,4-二甲氧基丁腈; 3-氰基丙醛二甲基缩醛

Database IDs

• CAS Number: 14618-78-1
• EC Number: 238-658-8
• MDL Number: MFCD00019883
• PubChem SID: 162239345; 24849824
• PubChem CID: 84558

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.23635665
• LogD (pH = 7.4): 0.23635665
• Log P: 0.23635665
• Molar Refractivity: 33.4223 cm^3
• Polarizability: 13.042953 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90-91 °C/14 mmHg(lit.)
• Flash Point: 192.2 °F; 89 °C
• Density: 0.992 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.419(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• 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: 98%
• Linear Formula: NCCH2CH2CH(OCH3)2

DETAILS

Sigma Aldrich - 159581

Packaging
1, 5 g in glass bottle