tert-butyl 3-hydroxypent-4-enoate

• ChemBase ID: 291713
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: C=CC(O)CC(=O)OC(C)(C)C
• Canonical SMILES: C=CC(CC(=O)OC(C)(C)C)O
• InChI: InChI=1S/C9H16O3/c1-5-7(10)6-8(11)12-9(2,3)4/h5,7,10H,1,6H2,2-4H3
• InChIKey: OBFPCKWYDQCBHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-hydroxypent-4-enoate
• IUPAC Traditional name: tert-butyl 3-hydroxypent-4-enoate
• Synonyms: tert-Butyl 3-hydroxypent-4-enoate

Database IDs

• CAS Number: 122763-67-1
• MDL Number: MFCD18207180
• PubChem SID: 180677244
• PubChem CID: 11769016

CALCULATED PROPERTIES

• Acid pKa: 14.655034
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1872896
• LogD (pH = 7.4): 1.1872896
• Log P: 1.1872896
• Molar Refractivity: 46.4529 cm^3
• Polarizability: 18.459812 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%