4-(benzyloxy)-3-methoxybenzaldehyde

• ChemBase ID: 28204
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: c1(c(OCc2ccccc2)ccc(c1)C=O)OC
• Canonical SMILES: COc1cc(C=O)ccc1OCc1ccccc1
• InChI: InChI=1S/C15H14O3/c1-17-15-9-13(10-16)7-8-14(15)18-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
• InChIKey: JSHLOPGSDZTEGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-3-methoxybenzaldehyde
• IUPAC Traditional name: 4-(benzyloxy)-3-methoxybenzaldehyde
• Synonyms: O-Benzylvanillin; Vanillin benzyl ether; 4-Benzyloxy-3-methoxybenzaldehyde; 4-Benzyloxy-3-methoxybenzaldehyde; 4-(Benzyloxy)-3-methoxy-benzaldehyde; 4-(Benzyloxy)-3-methoxybenzaldehyde; 4-O-Benzylvanillin; Benzylvanillin; NSC 208757; NSC 22599; NSC 44876; 4-(Benzyloxy)-3-methoxybenzaldehyde; O-苄基香草醛; 香草醛苄醚; 4-苄氧基-3-甲氧基苯甲醛

Database IDs

• CAS Number: 2426-87-1
• EC Number: 219-379-0
• MDL Number: MFCD00003365
• Beilstein Number: 1464258
• PubChem SID: 24849755; 160991511
• PubChem CID: 75506

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0948787
• LogD (pH = 7.4): 3.0948787
• Log P: 3.0948787
• Molar Refractivity: 70.181 cm^3
• Polarizability: 26.847246 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 57-59°C; 61-65°C; 62-64 °C(lit.); 62-64°C; 63 - 65°C
• Boiling Point: 213-215°C/3.5mm
• Hydrophobicity(logP): 3.218

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: C6H5CH2OC6H3(OCH3)CHO

DETAILS

Sigma Aldrich - 163619

Packaging
25, 100 g in poly bottle