propan-2-yl prop-2-enoate

• ChemBase ID: 109817
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: CC(C)OC(=O)C=C
• Canonical SMILES: C=CC(=O)OC(C)C
• InChI: InChI=1S/C6H10O2/c1-4-6(7)8-5(2)3/h4-5H,1H2,2-3H3
• InChIKey: LYBIZMNPXTXVMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl prop-2-enoate
• IUPAC Traditional name: isopropyl prop-2-enoate
• Synonyms: ISOPROPYL ACRYLATE

Database IDs

• CAS Number: 689-12-3
• PubChem SID: 162095284
• PubChem CID: 12716

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6855576
• LogD (pH = 7.4): 1.6855576
• Log P: 1.6855576
• Molar Refractivity: 31.2279 cm^3
• Polarizability: 12.307829 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212704

MP Biomedicals Rare Chemical collection