tetramethylbutanedinitrile

• ChemBase ID: 112552
• Molecular Formular: C8H12N2
• Molecular Mass: 136.19428
• Monoisotopic Mass: 136.10004839
• SMILES: CC(C)(C#N)C(C)(C)C#N
• Canonical SMILES: N#CC(C(C#N)(C)C)(C)C
• InChI: InChI=1S/C8H12N2/c1-7(2,5-9)8(3,4)6-10/h1-4H3
• InChIKey: ZVQXQPNJHRNGID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetramethylbutanedinitrile
• IUPAC Traditional name: tetramethylsuccinonitrile
• Synonyms: TETRAMETHYL SUCCINONITRILE; Tetramethyl butanedinitrile; Tetramethylsuccinonitrile

Database IDs

• CAS Number: 3333-52-6
• PubChem SID: 162097498
• PubChem CID: 18745
• Chemspider ID: 17700
• MeSH Name: tetramethylsuccinonitrile
• Unique Ingredient Identifier: 116XMU2GHK
• Wikipedia Title: Tetramethylsuccinonitrile

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9154159
• LogD (pH = 7.4): 1.9154159
• Log P: 1.9154159
• Molar Refractivity: 39.6466 cm^3
• Polarizability: 15.147438 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colourless crystals
• Melting Point: 169.05°C (442.2K)
• Density: 1.07 g mL^-1
• Std enthalpy of combustion: -4.8767–-4.8793 MJ mol^-1
• Std enthalpy of formation: 13.6–16.2 kJ mol^-1

Safety Information

• RTECS: WN4025000
• European Hazard Symbols: Toxic (T)
• Risk Statements: R:25
• Safety Statements: S:28-29-36/37/39-45