2-methylprop-2-en-1-yl acetate

• ChemBase ID: 59424
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: C(=O)(OCC(=C)C)C
• Canonical SMILES: CC(=O)OCC(=C)C
• InChI: InChI=1S/C6H10O2/c1-5(2)4-8-6(3)7/h1,4H2,2-3H3
• InChIKey: IVKYUXHYUAMPMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylprop-2-en-1-yl acetate
• IUPAC Traditional name: 2-methylprop-2-en-1-yl acetate
• Synonyms: METHALLYL ACETATE; 2-Methylprop-2-en-1-yl acetate

Database IDs

• CAS Number: 820-71-3
• MDL Number: MFCD00048215
• PubChem SID: 162064187
• PubChem CID: 69962

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.89715946
• LogD (pH = 7.4): 0.89715946
• Log P: 0.89715946
• Molar Refractivity: 30.8575 cm^3
• Polarizability: 12.307829 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

MP Biomedicals - 05223002

MP Biomedicals Rare Chemical collection