3-tert-butyl-4-(cyclopropylmethoxy)benzaldehyde

• ChemBase ID: 50089
• Molecular Formular: C15H20O2
• Molecular Mass: 232.3181
• Monoisotopic Mass: 232.14632988
• SMILES: c1(C(C)(C)C)c(OCC2CC2)ccc(c1)C=O
• Canonical SMILES: O=Cc1ccc(c(c1)C(C)(C)C)OCC1CC1
• InChI: InChI=1S/C15H20O2/c1-15(2,3)13-8-12(9-16)6-7-14(13)17-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3
• InChIKey: JAWTZSFFWSETGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-4-(cyclopropylmethoxy)benzaldehyde
• IUPAC Traditional name: 3-tert-butyl-4-(cyclopropylmethoxy)benzaldehyde
• Synonyms: 3-(tert-Butyl)-4-(cyclopropylmethoxy)benzaldehyde

Database IDs

• MDL Number: MFCD06246072
• PubChem SID: 162054852
• PubChem CID: 53409370

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8537104
• LogD (pH = 7.4): 3.8537104
• Log P: 3.8537104
• Molar Refractivity: 69.7131 cm^3
• Polarizability: 26.826138 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false