methyl 3-methoxy-2-(2-methoxy-2-oxoethoxy)benzoate

• ChemBase ID: 148021
• Molecular Formular: C12H14O6
• Molecular Mass: 254.23596
• Monoisotopic Mass: 254.07903817
• SMILES: COc1cccc(c1OCC(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)COc1c(OC)cccc1C(=O)OC
• InChI: InChI=1S/C12H14O6/c1-15-9-6-4-5-8(12(14)17-3)11(9)18-7-10(13)16-2/h4-6H,7H2,1-3H3
• InChIKey: VLQBVKZFMXBOKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methoxy-2-(2-methoxy-2-oxoethoxy)benzoate
• IUPAC Traditional name: methyl 3-methoxy-2-(2-methoxy-2-oxoethoxy)benzoate
• Synonyms: Methyl 3-methoxy-2-(2-methoxy-2-oxoethoxy)benzoate; 3-甲氧基-2-(2-甲氧基-2-氧乙氧基)苯甲酸甲酯

Database IDs

• CAS Number: 104796-24-9
• MDL Number: MFCD00274295
• PubChem SID: 162242201; 24868572
• PubChem CID: 4141042

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2852576
• LogD (pH = 7.4): 1.2852576
• Log P: 1.2852576
• Molar Refractivity: 61.8634 cm^3
• Polarizability: 24.339802 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-74 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: CH3OC6H3(OCH2CO2CH3)CO2CH3

DETAILS

Sigma Aldrich - 454346

Packaging
5 g in glass bottle