4-ethoxy-5,6,7,8-tetrahydronaphthalene-1-carbaldehyde

• ChemBase ID: 15430
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: c12c(c(ccc1C=O)OCC)CCCC2
• Canonical SMILES: CCOc1ccc(c2c1CCCC2)C=O
• InChI: InChI=1S/C13H16O2/c1-2-15-13-8-7-10(9-14)11-5-3-4-6-12(11)13/h7-9H,2-6H2,1H3
• InChIKey: BONUTBXJGDBKSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-5,6,7,8-tetrahydronaphthalene-1-carbaldehyde
• IUPAC Traditional name: 4-ethoxy-5,6,7,8-tetrahydronaphthalene-1-carbaldehyde
• Synonyms: 4-Ethoxy-5,6,7,8-tetrahydro-1-naphthalene-carbaldehyde

Database IDs

• MDL Number: MFCD06247414
• PubChem SID: 160978737
• PubChem CID: 28305718

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3371391
• LogD (pH = 7.4): 3.3371391
• Log P: 3.3371391
• Molar Refractivity: 61.336 cm^3
• Polarizability: 23.062225 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false