1-hydroxy-2-methylpropan-2-yl acetate

• ChemBase ID: 159041
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: C(=O)(OC(CO)(C)C)C
• Canonical SMILES: OCC(OC(=O)C)(C)C
• InChI: InChI=1S/C6H12O3/c1-5(8)9-6(2,3)4-7/h7H,4H2,1-3H3
• InChIKey: GWOKHTMCBUZSOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-2-methylpropan-2-yl acetate
• IUPAC Traditional name: 1-hydroxy-2-methylpropan-2-yl acetate
• Synonyms: 2-Methyl-1,2-propanediol 2-Acetate; 2-Acetoxy-2-methyl-1-propanol

Database IDs

• CAS Number: 947252-23-5; 412353-54-9
• PubChem SID: 162253176
• PubChem CID: 29970583

CALCULATED PROPERTIES

• Acid pKa: 14.361084
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.07040198
• LogD (pH = 7.4): -0.070402026
• Log P: -0.070401974
• Molar Refractivity: 32.7621 cm^3
• Polarizability: 13.213227 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Light-Brownish Oil

Product Information

• Purity: 98%