1,2,3,4-tetrahydronaphthalene-1-carbaldehyde

• ChemBase ID: 271731
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: c12c(CCCC1C=O)cccc2
• Canonical SMILES: O=CC1CCCc2c1cccc2
• InChI: InChI=1S/C11H12O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-2,4,7-8,10H,3,5-6H2
• InChIKey: ZXDOJLXKYNWBMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydronaphthalene-1-carbaldehyde
• IUPAC Traditional name: 1,2,3,4-tetrahydronaphthalene-1-carbaldehyde
• Synonyms: 1,2,3,4-tetrahydronaphthalene-1-carbaldehyde; 1,2,3,4-Tetrahydro-naphthalene-1-carbaldehyde

Database IDs

• CAS Number: 18278-24-5
• MDL Number: MFCD09842496
• PubChem SID: 164327641
• PubChem CID: 366956

CALCULATED PROPERTIES

• Acid pKa: 15.861915
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4896283
• LogD (pH = 7.4): 2.4896283
• Log P: 2.4896283
• Molar Refractivity: 48.8547 cm^3
• Polarizability: 18.811049 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.757

Product Information

• Purity: 95%; 97%