methyl 2-(3,4,5-trimethoxyphenyl)acetate

• ChemBase ID: 53656
• Molecular Formular: C12H16O5
• Molecular Mass: 240.25244
• Monoisotopic Mass: 240.09977361
• SMILES: c1(c(cc(cc1OC)CC(=O)OC)OC)OC
• Canonical SMILES: COC(=O)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C12H16O5/c1-14-9-5-8(7-11(13)16-3)6-10(15-2)12(9)17-4/h5-6H,7H2,1-4H3
• InChIKey: IGXAJUPIDFDTTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3,4,5-trimethoxyphenyl)acetate
• IUPAC Traditional name: methyl 2-(3,4,5-trimethoxyphenyl)acetate
• Synonyms: Methyl 2-(3,4,5-trimethoxyphenyl)acetate

Database IDs

• CAS Number: 2989-06-2
• MDL Number: MFCD00017207
• PubChem SID: 162058419
• PubChem CID: 11107458

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2838744
• LogD (pH = 7.4): 1.2838744
• Log P: 1.2838744
• Molar Refractivity: 61.5243 cm^3
• Polarizability: 24.217281 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%