3-tert-butylbenzaldehyde

• ChemBase ID: 287982
• Molecular Formular: C11H14O
• Molecular Mass: 162.22826
• Monoisotopic Mass: 162.10446507
• SMILES: O=Cc1cccc(C(C)(C)C)c1
• Canonical SMILES: O=Cc1cccc(c1)C(C)(C)C
• InChI: InChI=1S/C11H14O/c1-11(2,3)10-6-4-5-9(7-10)8-12/h4-8H,1-3H3
• InChIKey: HKEQMVXZDQLSDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butylbenzaldehyde
• IUPAC Traditional name: 3-tert-butylbenzaldehyde
• Synonyms: 3-tert-Butylbenzaldehyde

Database IDs

• CAS Number: 23039-28-3
• PubChem SID: 180673513
• PubChem CID: 10192588

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2308044
• LogD (pH = 7.4): 3.2308044
• Log P: 3.2308044
• Molar Refractivity: 51.3079 cm^3
• Polarizability: 19.529913 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%