4,4-diethoxybutanenitrile

• ChemBase ID: 151462
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: CCOC(CCC#N)OCC
• Canonical SMILES: CCOC(OCC)CCC#N
• InChI: InChI=1S/C8H15NO2/c1-3-10-8(11-4-2)6-5-7-9/h8H,3-6H2,1-2H3
• InChIKey: DRZCPHGVEATLFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-diethoxybutanenitrile
• IUPAC Traditional name: butanenitrile, 4,4-diethoxy-
• Synonyms: 3-Cyanopropionaldehyde diethyl acetal; 4,4-Diethoxybutanenitrile; Succinaldehydonitrile Diethyl Acetal; 3-Cyanopropionaldehyde Diethyl Acetal; 3-Cyanopropionaldehyde Diethyl Acetal; 3-氰基丙醛二乙基缩醛

Database IDs

• CAS Number: 18381-45-8
• EC Number: 242-263-6
• MDL Number: MFCD00001965
• PubChem SID: 162245615; 24850128
• PubChem CID: 87616

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.94997257
• LogD (pH = 7.4): 0.94997257
• Log P: 0.94997257
• Molar Refractivity: 42.9195 cm^3
• Polarizability: 16.705967 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Colorless Oil
• Boiling Point: 104-106 °C/10 mmHg(lit.)
• Flash Point: 195.8 °F; 91 °C
• Density: 0.937 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.419(lit.)

Safety Information

• Storage Condition: -20°C Freezer, Under inert atmosphere
• 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(OC2H5)2

DETAILS

Sigma Aldrich - 165174

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - C987630

Used in the preparation of indole cPLA2α inhibitors.

REFERENCES

• McKew, J. et al.; J. Med. Chem. 51, 3388 (2008)