methyl 3,4,5-trimethoxybenzoate

• ChemBase ID: 76439
• Molecular Formular: C11H14O5
• Molecular Mass: 226.22586
• Monoisotopic Mass: 226.08412355
• SMILES: O(C(=O)c1cc(c(c(c1)OC)OC)OC)C
• Canonical SMILES: COC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C11H14O5/c1-13-8-5-7(11(12)16-4)6-9(14-2)10(8)15-3/h5-6H,1-4H3
• InChIKey: KACHFMOHOPLTNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: methyl 3,4,5-trimethoxybenzoate
• Synonyms: Methyl 3,4,5-trimethoxybenzoate; methyl 3,4,5-trimethoxybenzoate; Methyl 3,4,5-trimethoxybenzoate 98%; METHYL-3,4,5-TRIMETHOXY BENZOATE; 3,4,5-Trimethoxybenzoic Acid Methyl Ester; Methyl Eudesmate; Methyl Gallate Trimethyl Ether; Methyl Tri-O-methylgallate; NSC 16955; Trimethylgallic Acid Methyl Ester; 3,4,5-三甲氧基苯甲酸甲酯

Database IDs

• CAS Number: 1916-07-0
• EC Number: 217-629-3
• MDL Number: MFCD00008431
• Beilstein Number: 2218156
• PubChem SID: 162041343; 24897274
• PubChem CID: 15956

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.503709
• LogD (pH = 7.4): 1.503709
• Log P: 1.503709
• Molar Refractivity: 57.4729 cm^3
• Polarizability: 22.36368 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 81-85°C; 82-84 °C(lit.); 82-84°C
• Boiling Point: 274-275 °C(lit.); 274-275°C; 274-275°C

Safety Information

• Storage Warning: Irritant
• RTECS: DI0820000
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 98+%
• Linear Formula: (CH3O)3C6H2CO2CH3

DETAILS

MP Biomedicals - 05216767

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M86006

Packaging
100 g in poly bottle

Toronto Research Chemicals - M331060

Trimebutine (T795605) impurity standard.

REFERENCES

• Wang, J., et al.: Br. J. Pharmacol., 113, 945 (1994)
• Chen, D., et al.: Bioorg. Med. Chem., 5, 1715 (1994)
• Min, H., et al.: Bioorg. Med. Chem. Lett., 18, 523 (1994)