methyl 2,6-dimethoxybenzoate

• ChemBase ID: 88720
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: O(c1c(c(ccc1)OC)C(=O)OC)C
• Canonical SMILES: COC(=O)c1c(OC)cccc1OC
• InChI: InChI=1S/C10H12O4/c1-12-7-5-4-6-8(13-2)9(7)10(11)14-3/h4-6H,1-3H3
• InChIKey: XLXVNKPXOIYLLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,6-dimethoxybenzoate
• IUPAC Traditional name: methyl 2,6-dimethoxybenzoate
• Synonyms: Methyl 2,6-dimethoxybenzoate; Methyl 2,6-dimethoxybenzoate; 2,6-二甲氧基苯甲酸甲酯

Database IDs

• CAS Number: 2065-27-2
• MDL Number: MFCD00075861
• PubChem SID: 162075639; 24870671
• PubChem CID: 137419

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6613803
• LogD (pH = 7.4): 1.6613803
• Log P: 1.6613803
• Molar Refractivity: 51.0097 cm^3
• Polarizability: 19.81822 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-90 °C(lit.); 87-90°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3

Product Information

• Purity: 98%
• Linear Formula: (CH3O)2C6H3CO2CH3

DETAILS

Sigma Aldrich - 470694

Packaging
1, 10 g in glass bottle