3,3-diethoxypropanenitrile

• ChemBase ID: 91060
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: O(C(CC#N)OCC)CC
• Canonical SMILES: CCOC(CC#N)OCC
• InChI: InChI=1S/C7H13NO2/c1-3-9-7(5-6-8)10-4-2/h7H,3-5H2,1-2H3
• InChIKey: WBOXEOCWOCJQNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-diethoxypropanenitrile
• IUPAC Traditional name: 3,3-diethoxypropanenitrile
• Synonyms: Cyanoacetaldehyde diethyl acetal; 3,3-Diethoxypropanenitrile; 3,3-Diethoxypropionitrile; 1,1-Diethoxy-2-cyanoethane; 氰基乙醛缩二乙醇; 1,1-二乙氧基-2-氰基乙烷

Database IDs

• CAS Number: 2032-34-0
• EC Number: 217-988-6
• MDL Number: MFCD00040558
• PubChem SID: 162077764; 24863564
• PubChem CID: 74851

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8900128
• LogD (pH = 7.4): 0.8900128
• Log P: 0.8900128
• Molar Refractivity: 38.0541 cm^3
• Polarizability: 14.872867 Å^3
• Polar Surface Area: 42.25 Å^2

PROPERTIES

Physical Property

• Melting Point: 82-84°C
• Boiling Point: 63°C/10mm; 91-93 °C/11 mmHg(lit.); 91-93°C/11mm
• Flash Point: 183.2 °F; 84 °C; 84°C
• Density: 0.954; 0.954 g/mL at 25 °C(lit.)
• Refractive Index: 1.4150; 1.4589; n20/D 1.415(lit.)
• Hydrophobicity(logP): 0.119

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H227; H315-H319-H335
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 98%
• Linear Formula: (C2H5O)2CHCH2CN

DETAILS

Sigma Aldrich - 378615

Packaging
25 mL in glass bottle