5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

• ChemBase ID: 101147
• Molecular Formular: C15H20O2
• Molecular Mass: 232.3181
• Monoisotopic Mass: 232.14632988
• SMILES: c12c(C(CCC2(C)C)(C)C)ccc(c1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C15H20O2/c1-14(2)7-8-15(3,4)12-9-10(13(16)17)5-6-11(12)14/h5-6,9H,7-8H2,1-4H3,(H,16,17)
• InChIKey: KSEZYZSBKCPEKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
• IUPAC Traditional name: 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylic acid
• Synonyms: 5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalenecarboxylic acid; 5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

Database IDs

• CAS Number: 103031-30-7
• MDL Number: MFCD04115382
• PubChem SID: 162087035
• PubChem CID: 227638

CALCULATED PROPERTIES

• Acid pKa: 4.202387
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9407885
• LogD (pH = 7.4): 1.2253842
• Log P: 4.2572155
• Molar Refractivity: 68.8438 cm^3
• Polarizability: 26.495337 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 5.533

Product Information

• Purity: 95%; 97%