1,3-dimethyl 2-[(4-methoxyphenyl)methyl]propanedioate

• ChemBase ID: 296175
• Molecular Formular: C13H16O5
• Molecular Mass: 252.26314
• Monoisotopic Mass: 252.09977361
• SMILES: COc1ccc(cc1)CC(C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)C(C(=O)OC)Cc1ccc(cc1)OC
• InChI: InChI=1S/C13H16O5/c1-16-10-6-4-9(5-7-10)8-11(12(14)17-2)13(15)18-3/h4-7,11H,8H2,1-3H3
• InChIKey: GXDFOJRQIDXKIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-[(4-methoxyphenyl)methyl]propanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-[(4-methoxyphenyl)methyl]propanedioate
• Synonyms: (4-Methoxybenzyl)malonic acid dimethyl ester; Dimethyl (4-methoxybenzyl)malonate; 4-甲氧基苄基丙二酸二甲酯

Database IDs

• CAS Number: 15378-09-3
• EC Number: None
• MDL Number: MFCD08436113
• PubChem SID: 180681706
• PubChem CID: 12567675

CALCULATED PROPERTIES

• Acid pKa: 16.62129
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9243585
• LogD (pH = 7.4): 1.9243585
• Log P: 1.9243585
• Molar Refractivity: 64.2597 cm^3
• Polarizability: 25.467657 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 95%