1,3-dimethyl 2-(2-methoxyphenoxy)propanedioate

• ChemBase ID: 69191
• Molecular Formular: C12H14O6
• Molecular Mass: 254.23596
• Monoisotopic Mass: 254.07903817
• SMILES: C(=O)(C(C(=O)OC)Oc1c(cccc1)OC)OC
• Canonical SMILES: COC(=O)C(C(=O)OC)Oc1ccccc1OC
• InChI: InChI=1S/C12H14O6/c1-15-8-6-4-5-7-9(8)18-10(11(13)16-2)12(14)17-3/h4-7,10H,1-3H3
• InChIKey: SBUXKADXTZOBJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-(2-methoxyphenoxy)propanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-(2-methoxyphenoxy)propanedioate
• Synonyms: Dimethyl 2-(2-methoxyphenoxy)malonate

Database IDs

• CAS Number: 150726-89-9
• MDL Number: MFCD06797652
• PubChem SID: 162034920
• PubChem CID: 12967085

CALCULATED PROPERTIES

• Acid pKa: 16.178421
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4219928
• LogD (pH = 7.4): 1.4219928
• Log P: 1.4219928
• Molar Refractivity: 60.5873 cm^3
• Polarizability: 24.364815 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%