methyl 4-(dimethoxymethyl)benzoate

• ChemBase ID: 15029
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: c1c(ccc(c1)C(=O)OC)C(OC)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)C(OC)OC
• InChI: InChI=1S/C11H14O4/c1-13-10(12)8-4-6-9(7-5-8)11(14-2)15-3/h4-7,11H,1-3H3
• InChIKey: YUTFBICAYRWLGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(dimethoxymethyl)benzoate
• IUPAC Traditional name: methyl 4-(dimethoxymethyl)benzoate
• Synonyms: Methyl-4-formylbenzoate dimethylacetal; Methyl 4-(dimethoxymethyl)benzoate; 4-(Methoxycarbonyl)benzaldehyde dimethyl acetal

Database IDs

• CAS Number: 42228-16-0
• MDL Number: MFCD00027368
• PubChem SID: 160978336
• PubChem CID: 170620

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.131402
• LogD (pH = 7.4): 2.131402
• Log P: 2.131402
• Molar Refractivity: 55.4315 cm^3
• Polarizability: 21.667206 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 144°C/2.25mm; 144°C/3mm

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%