Methyl 5-(hydroxymethyl)-2-furoate - ≥96% , CAS No.36802-01-4

CAS: 36802-01-4 Cat. No.: M335385 Molecular Weight: 156.14 EC Number: 832-093-6

GRADE & PURITY ≥96%

Synonyms

EN300-37275 | STK503210 | AT17170 | LS-01700 | SCHEMBL2031143 | methyl-5-hydroxymethylfuran-2-carboxylate | Methyl 5-(hydroxymethyl)-furan-2-carboxylate | methyl 5-(hydroxymethyl)furan-2-carboxylate | methyl 5-(hydroxymethyl)-2-furoate | SB61574 | methyl

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Applicationsmethyl 5-(hydroxymethyl)furan-2-carboxylate (cas# 36802-01-4) is a useful research chemical.

Specifications

Synonyms

EN300-37275 | STK503210 | AT17170 | LS-01700 | SCHEMBL2031143 | methyl-5-hydroxymethylfuran-2-carboxylate | Methyl 5-(hydroxymethyl)-furan-2-carboxylate | methyl 5-(hydroxymethyl)furan-2-carboxylate | methyl 5-(hydroxymethyl)-2-furoate | SB61574 | methyl

Specifications & Purity

≥96%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504767223
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767223
• Canonical Smiles: COC(=O)C1=CC=C(O1)CO
• IUPAC Name: methyl 5-(hydroxymethyl)furan-2-carboxylate
• InChIKey: GCVVHNKBMLQFCY-UHFFFAOYSA-N
• INCHI: 1S/C7H8O4/c1-10-7(9)6-3-2-5(4-8)11-6/h2-3,8H,4H2,1H3
• Isomeric SMILES: COC(=O)C1=CC=C(O1)CO
• Molecular Weight: 156.14
• Reaxy-Rn: 128773
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=128773&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 Primary alcohols Organic oxides Hydrocarbon derivatives Aromatic alcohols
• 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 - Aromatic alcohol - Primary alcohol - Organooxygen compound - Alcohol - 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

• Molecular Weight: 156.140 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 156.042 Da
• Monoisotopic Mass: 156.042 Da
• Topological Polar Surface Area: 59.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 145.000
• 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 Zhao, Ruiqi Fang, Zirong Shen, Fengliang Wang, Yingwei Li.  (2023)  Atomic decoration of Pt on Co nanoparticles for enhanced oxidative esterification performances.  AICHE JOURNAL,      [PMID:] [10.1002/aic.18340]

2. Weizhen Xie, Binglin Chen, Wenlong Jia, Huai Liu, Zheng Li, Shuliang Yang, Xing Tang, Xianhai Zeng, Yong Sun, Xixian Ke, Tianyuan Li, Huayu Fang, Lu Lin.  (2022)  Base-free oxidative esterification of 5-hydroxymethylfurfural to furan-2,5-dimethylcarboxylate over n-doped carbon-supported Co/Fe bimetallic catalyst under batch-operation or continuous-flow conditions.  Journal of Energy Chemistry,      [PMID:] [10.1016/j.jechem.2022.07.018]