1,3-diethyl 2-hydroxy-5,6,7,8-tetrahydronaphthalene-1,3-dicarboxylate

• ChemBase ID: 118900
• Molecular Formular: C16H20O5
• Molecular Mass: 292.327
• Monoisotopic Mass: 292.13107374
• SMILES: c1(c(c(cc2c1CCCC2)C(=O)OCC)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2CCCCc2c(c1O)C(=O)OCC
• InChI: InChI=1S/C16H20O5/c1-3-20-15(18)12-9-10-7-5-6-8-11(10)13(14(12)17)16(19)21-4-2/h9,17H,3-8H2,1-2H3
• InChIKey: ALYLLGAXSVEOGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-hydroxy-5,6,7,8-tetrahydronaphthalene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-diethyl 2-hydroxy-5,6,7,8-tetrahydronaphthalene-1,3-dicarboxylate
• Synonyms: diethyl 2-hydroxy-5,6,7,8-tetrahydronaphthalene-1,3-dicarboxylate; Diethyl 2-hydroxy-5,6,7,8-tetrahydronaphthalene-1,3-dicarboxylate; 2-羟基-5,6,7,8-四氢化萘-1,3-二羧酸二乙酯

Database IDs

• CAS Number: 23373-85-5
• MDL Number: MFCD09258895
• PubChem SID: 162098537
• PubChem CID: 46741373

CALCULATED PROPERTIES

• Acid pKa: 8.438847
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4920096
• LogD (pH = 7.4): 4.45488
• Log P: 4.4925046
• Molar Refractivity: 79.0689 cm^3
• Polarizability: 29.979103 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-47°C
• Partition Coefficient: 3.243

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95+%; 98%