3-(3-methylbutoxy)benzaldehyde

• ChemBase ID: 45303
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: O=Cc1cc(OCCC(C)C)ccc1
• Canonical SMILES: O=Cc1cccc(c1)OCCC(C)C
• InChI: InChI=1S/C12H16O2/c1-10(2)6-7-14-12-5-3-4-11(8-12)9-13/h3-5,8-10H,6-7H2,1-2H3
• InChIKey: BTNXPSPSJDQCEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylbutoxy)benzaldehyde
• IUPAC Traditional name: 3-(3-methylbutoxy)benzaldehyde
• Synonyms: 3-(3-Methylbutoxy)benzaldehyde

Database IDs

• CAS Number: 77422-25-4
• MDL Number: MFCD09864622
• PubChem SID: 162050066
• PubChem CID: 28065613

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: 22.10744 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