4-formyl-2,6-dimethoxyphenyl acetate

• ChemBase ID: 119942
• Molecular Formular: C11H12O5
• Molecular Mass: 224.20998
• Monoisotopic Mass: 224.06847348
• SMILES: c1(c(cc(cc1OC)C=O)OC)OC(=O)C
• Canonical SMILES: COc1cc(C=O)cc(c1OC(=O)C)OC
• InChI: InChI=1S/C11H12O5/c1-7(13)16-11-9(14-2)4-8(6-12)5-10(11)15-3/h4-6H,1-3H3
• InChIKey: CSWKYHGBYCNZAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-2,6-dimethoxyphenyl acetate
• IUPAC Traditional name: 4-formyl-2,6-dimethoxyphenyl acetate
• Synonyms: 4-formyl-2,6-dimethoxyphenyl acetate; 4-Acetoxy-3,5-dimethoxybenzaldehyde; 4-乙酰氧基-3,5-二甲氧基苯甲醛

Database IDs

• CAS Number: 53669-33-3
• MDL Number: MFCD00016604
• PubChem SID: 162108209; 24864186
• PubChem CID: 688189

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9776666
• LogD (pH = 7.4): 0.9776666
• Log P: 0.9776666
• Molar Refractivity: 56.7008 cm^3
• Polarizability: 21.759165 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C; 115-117 °C(lit.)
• Hydrophobicity(logP): 0.48

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Linear Formula: CH3CO2C6H2(OCH3)2CHO

DETAILS

Sigma Aldrich - 387746

Packaging
10 g in glass bottle