2-propoxynaphthalene-1-carbaldehyde

• ChemBase ID: 232330
• Molecular Formular: C14H14O2
• Molecular Mass: 214.25976
• Monoisotopic Mass: 214.09937969
• SMILES: c1(c2c(ccc1OCCC)cccc2)C=O
• Canonical SMILES: CCCOc1ccc2c(c1C=O)cccc2
• InChI: InChI=1S/C14H14O2/c1-2-9-16-14-8-7-11-5-3-4-6-12(11)13(14)10-15/h3-8,10H,2,9H2,1H3
• InChIKey: VQEKSPXFVANRGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propoxynaphthalene-1-carbaldehyde
• IUPAC Traditional name: 2-propoxynaphthalene-1-carbaldehyde
• Synonyms: 2-propoxy-1-naphthaldehyde; 2-Propoxy-naphthalene-1-carbaldehyde

Database IDs

• CAS Number: 885-26-7
• MDL Number: MFCD04084430
• PubChem SID: 164288240
• PubChem CID: 2060568

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.396884
• LogD (pH = 7.4): 3.396884
• Log P: 3.396884
• Molar Refractivity: 64.828 cm^3
• Polarizability: 25.984493 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 68°C
• Hydrophobicity(logP): 4.011

Product Information

• Purity: 95%