Methyl pyromucate - ≥99% , CAS No.611-13-2

CAS: 611-13-2 Cat. No.: M103048 Molecular Weight: 126.11 Beilstein Registry Number: 111110 EC Number: 210-254-6

GRADE & PURITY ≥99%

Synonyms

FEMA 2703 | AKOS000120062 | FEMA No. 2703 | 2-furan carboxylic acid methyl ester | 2-Furancarboxylic Acid Methyl Ester | AI3-23585 | 2-Furoic acid methyl ester | Furoic acid, methyl ester | Methyl 2-furoate | Furan-.alpha.-carboxylic acid methyl ester | M

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Overview

Methyl 2-furoate has been identified as one of the volatile flavor compounds in tequila, okra, berrycactus and black currant juice.

Specifications

Synonyms

FEMA 2703 | AKOS000120062 | FEMA No. 2703 | 2-furan carboxylic acid methyl ester | 2-Furancarboxylic Acid Methyl Ester | AI3-23585 | 2-Furoic acid methyl ester | Furoic acid, methyl ester | Methyl 2-furoate | Furan-.alpha.-carboxylic acid methyl ester | M

Specifications & Purity

≥99%

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC=CO1
• IUPAC Name: methyl furan-2-carboxylate
• InChIKey: HDJLSECJEQSPKW-UHFFFAOYSA-N
• INCHI: 1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3
• Isomeric SMILES: COC(=O)C1=CC=CO1
• WGK Germany: 3
• RTECS: LV1950000
• UN Number: 2810
• Molecular Weight: 126.11
• Beilstein: 111110
• Reaxy-Rn: 111110
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=111110&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furans
      • Subclass Furoic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furans
• Subclass: Furoic acid and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Furoic acid esters
• Alternative Parents: Methyl esters Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Furoic acid ester - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Light & air sensitive.
• Refractive Index: 1.487
• Flash Point(°F): 163.4 °F
• Flash Point(°C): 73 °C
• Boil Point(°C): 181°C
• Molecular Weight: 126.110 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 126.032 Da
• Monoisotopic Mass: 126.032 Da
• Topological Polar Surface Area: 39.400 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 111.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Xin Yu, Xiaoyi Huang, Wenlong Jia, Jiahong Chen, Shibo Yang, Lincai Peng, Yong Sun, Xing Tang, Xianhai Zeng, Shuliang Yang, Zheng Li, Feng Xu, Lu Lin.  (2023)  Insight into the catalytic mechanism of N-doped carbon nanotubes supported CoNi bimetallic catalyst boosts the base-free oxidative esterification of furfural.  Molecular Catalysis,      [PMID:] [10.1016/j.mcat.2023.113197]

2. Ke Xing, Si Yang, Jing Tao, Sun-Yan Liang, Su-Yun Kong, Sheng Qin.  (2025)  Volatile organic compounds of the solid fumigant prepared by strain Streptomyces setonii WY228 control gray mold disease in postharvest strawberries.  POSTHARVEST BIOLOGY AND TECHNOLOGY,      [PMID:] [10.1016/j.postharvbio.2025.113715]