1-(acetyloxy)-2-methylprop-2-en-1-yl acetate

• ChemBase ID: 128294
• Molecular Formular: C8H12O4
• Molecular Mass: 172.17848
• Monoisotopic Mass: 172.07355886
• SMILES: O=C(OC(OC(=O)C)C(=C)C)C
• Canonical SMILES: CC(=C)C(OC(=O)C)OC(=O)C
• InChI: InChI=1S/C8H12O4/c1-5(2)8(11-6(3)9)12-7(4)10/h8H,1H2,2-4H3
• InChIKey: QFXJBPCTHSTOPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(acetyloxy)-2-methylprop-2-en-1-yl acetate
• IUPAC Traditional name: 1-(acetyloxy)-2-methylprop-2-en-1-yl acetate
• Synonyms: 2-Methyl-2-propene-1,1-diol diacetate; 2-Methylallylidene diacetate; 3,3-Diacetoxy-2-methyl-1-propene; Methacrolein diacetate

Database IDs

• CAS Number: 10476-95-6
• PubChem SID: 162222602
• PubChem CID: 25305
• Chemspider ID: 23638
• Wikipedia Title: Methacrolein_diacetate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9740609
• LogD (pH = 7.4): 0.9740609
• Log P: 0.9740609
• Molar Refractivity: 41.0389 cm^3
• Polarizability: 16.818705 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true