2-methylpropyl 2-hydroxypropanoate

• ChemBase ID: 104221
• Molecular Formular: C7H14O3
• Molecular Mass: 146.18426
• Monoisotopic Mass: 146.09429431
• SMILES: CC(C)COC(=O)C(C)O
• Canonical SMILES: CC(COC(=O)C(O)C)C
• InChI: InChI=1S/C7H14O3/c1-5(2)4-10-7(9)6(3)8/h5-6,8H,4H2,1-3H3
• InChIKey: WBPAQKQBUKYCJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 2-hydroxypropanoate
• IUPAC Traditional name: 2-methylpropyl 2-hydroxypropanoate
• Synonyms: (R)-(+)-LACTIC ACID ISOBUTYL ESTER

Database IDs

• CAS Number: 61597-96-4
• PubChem SID: 162091582
• PubChem CID: 92814

CALCULATED PROPERTIES

• Acid pKa: 12.999354
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9183677
• LogD (pH = 7.4): 0.9183666
• Log P: 0.91836774
• Molar Refractivity: 37.3531 cm^3
• Polarizability: 15.040717 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >95%

DETAILS

MP Biomedicals - 02155163

Purity: >95%