methyl 2-cyano-2,2-dimethylacetate

• ChemBase ID: 43440
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: CC(C)(C(=O)OC)C#N
• Canonical SMILES: COC(=O)C(C#N)(C)C
• InChI: InChI=1S/C6H9NO2/c1-6(2,4-7)5(8)9-3/h1-3H3
• InChIKey: TZPHOIMASXVLQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-cyano-2,2-dimethylacetate
• IUPAC Traditional name: methyl 2-cyano-2,2-dimethylacetate
• Synonyms: TRIMETHYL NITRILO PROPIONATE; methyl 2-cyano-2,2-dimethylacetate; Methyl 2-cyano-2-methylpropanoate

Database IDs

• CAS Number: 72291-30-6
• MDL Number: MFCD03428328
• PubChem SID: 162048203
• PubChem CID: 10964510

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.97172624
• LogD (pH = 7.4): 0.97172624
• Log P: 0.97172624
• Molar Refractivity: 31.8117 cm^3
• Polarizability: 12.435976 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Hydrophobicity(logP): 0.493

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%

DETAILS

MP Biomedicals - 05225783

MP Biomedicals Rare Chemical collection