sodium 3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate

• ChemBase ID: 113942
• Molecular Formular: C12H13NaO4
• Molecular Mass: 244.21899
• Monoisotopic Mass: 244.07115318
• SMILES: c12c(c(oc1CC(CC2=O)(C)C)C(=O)[O-])C.[Na+]
• Canonical SMILES: O=C1CC(C)(C)Cc2c1c(C)c(o2)C(=O)[O-].[Na+]
• InChI: InChI=1S/C12H14O4.Na/c1-6-9-7(13)4-12(2,3)5-8(9)16-10(6)11(14)15;/h4-5H2,1-3H3,(H,14,15);/q;+1/p-1
• InChIKey: ORLIFCQCRHQEAQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate
• IUPAC Traditional name: sodium 3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxylate
• Synonyms: Sodium 3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate

Database IDs

• MDL Number: MFCD06771087
• PubChem SID: 162099276
• PubChem CID: 23713692

CALCULATED PROPERTIES

• Acid pKa: 2.9356747
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6572929
• LogD (pH = 7.4): -1.6182116
• Log P: 1.8635355
• Molar Refractivity: 68.9073 cm^3
• Polarizability: 21.641857 Å^3
• Polar Surface Area: 70.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.32

Product Information

• Purity: 95+%
• Salt Data: Na+