5-ethyl-2-hydroxybenzaldehyde

• ChemBase ID: 43047
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: c1(c(ccc(c1)CC)O)C=O
• Canonical SMILES: CCc1ccc(c(c1)C=O)O
• InChI: InChI=1S/C9H10O2/c1-2-7-3-4-9(11)8(5-7)6-10/h3-6,11H,2H2,1H3
• InChIKey: XSTCLZHMZASDDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-2-hydroxybenzaldehyde
• IUPAC Traditional name: 5-ethyl-2-hydroxybenzaldehyde
• Synonyms: 4-Ethyl-2-formylphenol; 5-Ethylsalicylaldehyde; 5-Ethyl-2-hydroxybenzaldehyde; 5-Ethyl-2-hydroxybenzenecarbaldehyde

Database IDs

• CAS Number: 52411-35-5
• MDL Number: MFCD06739514
• PubChem SID: 162047810
• PubChem CID: 6429811

CALCULATED PROPERTIES

• Acid pKa: 8.716304
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9899108
• LogD (pH = 7.4): 2.9698412
• Log P: 2.9901729
• Molar Refractivity: 44.2651 cm^3
• Polarizability: 16.42986 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%