5-chloro-2-(3-methylbutoxy)benzaldehyde

• ChemBase ID: 26011
• Molecular Formular: C12H15ClO2
• Molecular Mass: 226.6993
• Monoisotopic Mass: 226.0760574
• SMILES: c1(c(ccc(c1)Cl)OCCC(C)C)C=O
• Canonical SMILES: O=Cc1cc(Cl)ccc1OCCC(C)C
• InChI: InChI=1S/C12H15ClO2/c1-9(2)5-6-15-12-4-3-11(13)7-10(12)8-14/h3-4,7-9H,5-6H2,1-2H3
• InChIKey: UEQAKLJVVSXIMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(3-methylbutoxy)benzaldehyde
• IUPAC Traditional name: 5-chloro-2-(3-methylbutoxy)benzaldehyde
• Synonyms: 5-Chloro-2-(3-methylbutoxy)benzaldehyde

Database IDs

• CAS Number: 81995-29-1
• MDL Number: MFCD03422444
• PubChem SID: 160989318
• PubChem CID: 3772370

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7430396
• LogD (pH = 7.4): 3.7430396
• Log P: 3.7430396
• Molar Refractivity: 62.3322 cm^3
• Polarizability: 23.970146 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