methyl 3,5-dimethoxybenzoate

• ChemBase ID: 70067
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: C(=O)(c1cc(cc(c1)OC)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)OC
• InChI: InChI=1S/C10H12O4/c1-12-8-4-7(10(11)14-3)5-9(6-8)13-2/h4-6H,1-3H3
• InChIKey: YXUIOVUOFQKWDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,5-dimethoxybenzoate
• IUPAC Traditional name: methyl 3,5-dimethoxybenzoate
• Synonyms: 3,5-Dimethoxybenzoic acid methyl ester; Methyl 3,5-dimethoxybenzoate; Methyl 3,5-dimethoxybenzoate; 3,5-二甲氧基苯甲酸甲酯

Database IDs

• CAS Number: 2150-37-0
• EC Number: 218-423-6
• MDL Number: MFCD00008432
• Beilstein Number: 2693126
• PubChem SID: 24850255; 162035792
• PubChem CID: 75074

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: 19.813969 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-43°C; 42-43 °C(lit.)
• Boiling Point: 298 °C(lit.); 298°C
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%; 98%; 99%
• Linear Formula: (CH3O)2C6H3CO2CH3

DETAILS

Sigma Aldrich - 168793

Packaging
25 g in glass bottle