4-hydroxy-3,6,6-trimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid

• ChemBase ID: 31057
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: c12c(c(oc1CC(CC2O)(C)C)C(=O)O)C
• Canonical SMILES: OC1CC(C)(C)Cc2c1c(C)c(o2)C(=O)O
• InChI: InChI=1S/C12H16O4/c1-6-9-7(13)4-12(2,3)5-8(9)16-10(6)11(14)15/h7,13H,4-5H2,1-3H3,(H,14,15)
• InChIKey: LSTANEOPKBKSDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3,6,6-trimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxylic acid
• Synonyms: 4-Hydroxy-3,6,6-trimethyl-4,5,6,7-tetrahydro-benzofuran-2-carboxylic acid; 4-Hydroxy-3,6,6-trimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD04030521
• PubChem SID: 160994364
• PubChem CID: 663241

CALCULATED PROPERTIES

• Acid pKa: 2.9873137
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.69702506
• LogD (pH = 7.4): -1.6989789
• Log P: 1.7770997
• Molar Refractivity: 58.7992 cm^3
• Polarizability: 22.214502 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.381

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%