methyl 2-methylfuran-3-carboxylate

• ChemBase ID: 85697
• Molecular Formular: C7H8O3
• Molecular Mass: 140.13662
• Monoisotopic Mass: 140.04734412
• SMILES: o1ccc(c1C)C(=O)OC
• Canonical SMILES: COC(=O)c1ccoc1C
• InChI: InChI=1S/C7H8O3/c1-5-6(3-4-10-5)7(8)9-2/h3-4H,1-2H3
• InChIKey: UVRRIABXNIGUJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methylfuran-3-carboxylate
• IUPAC Traditional name: methyl 2-methylfuran-3-carboxylate
• Synonyms: Methyl 2-methyl-3-furancarboxylate; methyl 2-methylfuran-3-carboxylate; Methyl 2-methylfuran-3-carboxylate; Methyl 2-methyl-3-furoate; 2-Methylfuran-3-carboxylic acid methyl ester; 2-Methyl-3-furoic acid methyl ester; Methyl 2-methyl-3-furoate; 甲基 2-甲基呋喃甲酯; 2-甲基-3-糠酸甲酯

Database IDs

• CAS Number: 6141-58-8
• EC Number: 228-132-6
• MDL Number: MFCD00003249
• Beilstein Number: 1342040
• PubChem SID: 24853470; 162072813
• PubChem CID: 80237

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3165296
• LogD (pH = 7.4): 1.3165296
• Log P: 1.3165296
• Molar Refractivity: 35.7464 cm^3
• Polarizability: 13.440749 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 71-72°C/20mm; 75 °C/20 mmHg(lit.); 75°C/20mm
• Flash Point: 149 °F; 63°C(145°F); 65 °C; 65°C
• Density: 1.114; 1.116; 1.116 g/mL at 25 °C(lit.)
• Refractive Index: 1.473; 1.4745; n20/D 1.473(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%; 99%
• Empirical Formula (Hill Notation): C7H8O3

DETAILS

Sigma Aldrich - 224995

Packaging
25 g in glass bottle