3-ethoxy-4-(prop-2-yn-1-yloxy)benzaldehyde

• ChemBase ID: 12962
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: c1c(c(cc(c1)C=O)OCC)OCC#C
• Canonical SMILES: C#CCOc1ccc(cc1OCC)C=O
• InChI: InChI=1S/C12H12O3/c1-3-7-15-11-6-5-10(9-13)8-12(11)14-4-2/h1,5-6,8-9H,4,7H2,2H3
• InChIKey: PODDLMWNBNRQJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-(prop-2-yn-1-yloxy)benzaldehyde
• IUPAC Traditional name: 3-ethoxy-4-(prop-2-yn-1-yloxy)benzaldehyde
• Synonyms: 3-ethoxy-4-(prop-2-ynyloxy)benzaldehyde; 3-Ethoxy-4-prop-2-ynyloxy-benzaldehyde

Database IDs

• CAS Number: 428847-37-4
• MDL Number: MFCD02380174
• PubChem SID: 160976269
• PubChem CID: 2068120

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9552966
• LogD (pH = 7.4): 1.9552966
• Log P: 1.9552966
• Molar Refractivity: 57.8972 cm^3
• Polarizability: 21.686844 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.579

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%