furan-2-yl 2,2-dimethylpropanoate

• ChemBase ID: 117158
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: C(=O)(Oc1occc1)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Oc1ccco1
• InChI: InChI=1S/C9H12O3/c1-9(2,3)8(10)12-7-5-4-6-11-7/h4-6H,1-3H3
• InChIKey: OAHLKGAYIMZHDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: furan-2-yl 2,2-dimethylpropanoate
• IUPAC Traditional name: furan-2-yl 2,2-dimethylpropanoate
• Synonyms: 2-furyl pivalate

Database IDs

• MDL Number: MFCD00052377
• PubChem SID: 162102398
• PubChem CID: 11030222

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6095798
• LogD (pH = 7.4): 2.6095798
• Log P: 2.6095798
• Molar Refractivity: 42.6595 cm^3
• Polarizability: 17.173923 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.738

Product Information

• Purity: 95+%