methyl 3-methylfuran-2-carboxylate

• ChemBase ID: 76121
• Molecular Formular: C7H8O3
• Molecular Mass: 140.13662
• Monoisotopic Mass: 140.04734412
• SMILES: o1ccc(c1C(=O)OC)C
• Canonical SMILES: COC(=O)c1occc1C
• InChI: InChI=1S/C7H8O3/c1-5-3-4-10-6(5)7(8)9-2/h3-4H,1-2H3
• InChIKey: AQQYRDKMXXSIMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methylfuran-2-carboxylate
• IUPAC Traditional name: methyl 3-methylfuran-2-carboxylate
• Synonyms: 3-Methyl-2-furancarboxylic Acid Methyl Ester; 3-Methyl-2-furoic Acid Methyl Ester; Methyl 3-Methyl-2-furancarboxylate; Methyl 3-Methyl-2-furoate; NSC 508754; Methyl 3-Methylfuroate; methyl 3-methylfuran-2-carboxylate; Methyl 3-methyl-2-furoate; 3-Methylfuran-2-carboxylic acid methyl ester; Methyl 3-methyl-2-furoate; 3-methylfuran-2-carboxylic acid methyl ester 3-methyl-2-furoic acid,methyl ester methyl 3-methyl-2-furoate methyl 3-methyl-2-furancarboxylate methyl 3-methylfuran-2-carboxylate; 3-甲基-2-呋喃甲酸甲酯; 3-甲基-2-糠酸甲酯

Database IDs

• CAS Number: 6141-57-7
• EC Number: 228-131-0
• MDL Number: MFCD00014110
• Beilstein Number: 116835
• PubChem SID: 162041036; 24884951
• PubChem CID: 350231

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5503908
• LogD (pH = 7.4): 1.5503908
• Log P: 1.5503908
• Molar Refractivity: 35.5154 cm^3
• Polarizability: 13.441086 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-37°C; 34-38 °C; 36 - 38°C
• Boiling Point: 60°C/1mm
• Flash Point: 179.6 °F; 82 °C; 82°C(180°F)
• Hydrophobicity(logP): 1.786

Safety Information

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

Product Information

• Purity: 95%; 96%; 98%
• Empirical Formula (Hill Notation): C7H8O3

DETAILS

Sigma Aldrich - 667986

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - M322650

Methyl 3-Methylfuroate is a volatile substance in the unfermented apple pomace.

REFERENCES

• Peralta, R.R., et al.: J. Agric. Food Chem., 44, 3606 (1996)