1-benzyl 3-methyl propanedioate

• ChemBase ID: 145022
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: COC(=O)CC(=O)OCc1ccccc1
• Canonical SMILES: COC(=O)CC(=O)OCc1ccccc1
• InChI: InChI=1S/C11H12O4/c1-14-10(12)7-11(13)15-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
• InChIKey: IAUZDBFOEWAQFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 3-methyl propanedioate
• IUPAC Traditional name: 1-benzyl 3-methyl propanedioate
• Synonyms: Methyl benzyl malonate; Benzyl methyl malonate; Benzyl methyl malonate; 甲基苄基丙二酸; 苄基丙二酸二甲酯

Database IDs

• CAS Number: 52267-39-7
• MDL Number: MFCD00008461
• Beilstein Number: 2529986
• PubChem SID: 162239232; 24858439
• PubChem CID: 572135

CALCULATED PROPERTIES

• Acid pKa: 12.998913
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.685144
• LogD (pH = 7.4): 1.6851429
• Log P: 1.685144
• Molar Refractivity: 53.1386 cm^3
• Polarizability: 21.089293 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125 °C/0.5 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.15 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.502(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 90%; 95+%
• Impurities: <10% dimethyl malonate
• Linear Formula: C6H5CH2OCOCH2COOCH3

DETAILS

Sigma Aldrich - 305537

Packaging
25 g in glass bottle