4-(benzyloxy)-3,5-dimethylbenzaldehyde

• ChemBase ID: 80210
• Molecular Formular: C16H16O2
• Molecular Mass: 240.29704
• Monoisotopic Mass: 240.11502975
• SMILES: O(c1c(cc(cc1C)C=O)C)Cc1ccccc1
• Canonical SMILES: O=Cc1cc(C)c(c(c1)C)OCc1ccccc1
• InChI: InChI=1S/C16H16O2/c1-12-8-15(10-17)9-13(2)16(12)18-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
• InChIKey: GSYUTKRSEZMBNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-3,5-dimethylbenzaldehyde
• IUPAC Traditional name: 4-(benzyloxy)-3,5-dimethylbenzaldehyde
• Synonyms: 4-(benzyloxy)-3,5-dimethylbenzaldehyde; 3,5-Dimethyl-4-benzyloxybenzaldehyde; 4-Benzyloxy-3,5-dimethylbenzaldehyde; 4-苯甲氧基-3,5-二甲基苯甲醛; 4-苄氧-3,5-二甲基苯甲醛

Database IDs

• CAS Number: 144896-51-5
• EC Number: 000-000-0
• MDL Number: MFCD00800683
• PubChem SID: 162067330; 24872866
• PubChem CID: 563557

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2793927
• LogD (pH = 7.4): 4.2793927
• Log P: 4.2793927
• Molar Refractivity: 73.8002 cm^3
• Polarizability: 27.875906 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 162-163°C/1mm
• Flash Point: >110°C(230°F)
• Density: 1.1 g/mL at 25 °C(lit.); 1.10
• Refractive Index: 1.5860; n20/D 1.587(lit.)

Safety Information

• Storage Warning: Air Sensitive
• German water hazard class: 3
• TSCA Listed: 否

Product Information

• Purity: 95%; 97%
• Linear Formula: C6H5CH2OC6H2(CH3)2CHO

DETAILS

Sigma Aldrich - 493872

Packaging
1 g in glass bottle