4-(3-methylbutoxy)benzaldehyde

• ChemBase ID: 45278
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: O=Cc1ccc(cc1)OCCC(C)C
• Canonical SMILES: O=Cc1ccc(cc1)OCCC(C)C
• InChI: InChI=1S/C12H16O2/c1-10(2)7-8-14-12-5-3-11(9-13)4-6-12/h3-6,9-10H,7-8H2,1-2H3
• InChIKey: WWBHAIFPHGGVCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylbutoxy)benzaldehyde
• IUPAC Traditional name: 4-(3-methylbutoxy)benzaldehyde
• Synonyms: 4-(3-Methylbutoxy)benzaldehyde; 4-(3-Methyl-butoxy)-benzaldehyde

Database IDs

• CAS Number: 18986-09-9
• MDL Number: MFCD02254125
• PubChem SID: 162050041
• PubChem CID: 250101

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.138995
• LogD (pH = 7.4): 3.138995
• Log P: 3.138995
• Molar Refractivity: 57.5274 cm^3
• Polarizability: 22.106817 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40°C
• Hydrophobicity(logP): 3.765

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%