methyl 3-hydroxy-2-methylpropanoate

• ChemBase ID: 104865
• Molecular Formular: C5H10O3
• Molecular Mass: 118.1311
• Monoisotopic Mass: 118.06299418
• SMILES: COC(=O)C(C)CO
• Canonical SMILES: CC(C(=O)OC)CO
• InChI: InChI=1S/C5H10O3/c1-4(3-6)5(7)8-2/h4,6H,3H2,1-2H3
• InChIKey: ATCCIZURPPEVIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxy-2-methylpropanoate
• IUPAC Traditional name: methyl 3-hydroxy-2-methylpropanoate
• Synonyms: [R]-[-]-Methyl 3-hydroxy-2-methylpropionate; (R)-(-)-3-HYDROXY-2-METHYLPROPIONIC ACID METHYL ESTER; methyl 3-hydroxy-2-methylpropanoate

Database IDs

• CAS Number: 72657-23-9
• MDL Number: MFCD12194512
• PubChem SID: 162093299
• PubChem CID: 521128

CALCULATED PROPERTIES

• Acid pKa: 15.242007
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.11470069
• LogD (pH = 7.4): -0.1147007
• Log P: -0.11470069
• Molar Refractivity: 28.3889 cm^3
• Polarizability: 11.390625 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Density: 1.07 g/ml
• Hydrophobicity(logP): 0.056

Safety Information

• Storage Condition: Room Temperature (15-30°C)

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 02157470

Chiral building block
1 ml = approx. 1.07 g