Methyl hydrogen malonate - ≥96% , CAS No.16695-14-0

CAS: 16695-14-0 Cat. No.: M132669 Molecular Weight: 118.09 EC Number: 681-348-6

GRADE & PURITY ≥96%

Synonyms

DTXSID401347001 | MFCD00667796 | Methylhydrogenmalonate | SY046546 | AS-19122 | EN300-20668 | Monomethyl malonate | SCHEMBL180823 | CHEBI:184595 | FT-0692202 | Methyl hydrogen malonate | CIS-3-HEXENYLCAPRYLATE | 3-Methoxy-3-oxopropanoic acid # | Monomethy

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

DTXSID401347001 | MFCD00667796 | Methylhydrogenmalonate | SY046546 | AS-19122 | EN300-20668 | Monomethyl malonate | SCHEMBL180823 | CHEBI:184595 | FT-0692202 | Methyl hydrogen malonate | CIS-3-HEXENYLCAPRYLATE | 3-Methoxy-3-oxopropanoic acid # | Monomethy

Specifications & Purity

≥96%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥96%

Names and Identifiers

• Canonical Smiles: COC(=O)CC(=O)O
• IUPAC Name: 3-methoxy-3-oxopropanoic acid
• InChIKey: PBVZQAXFSQKDKK-UHFFFAOYSA-N
• INCHI: 1S/C4H6O4/c1-8-4(7)2-3(5)6/h2H2,1H3,(H,5,6)
• Isomeric SMILES: COC(=O)CC(=O)O
• Molecular Weight: 118.09
• Reaxy-Rn: 1753811
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1753811&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: 1,3-dicarbonyl compounds Methyl esters Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 1,3-dicarbonyl compound - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
• 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: Moisture sensitive
• Refractive Index: 1.4295
• Flash Point(°C): 104 °C
• Boil Point(°C): 232.1 °C
• Molecular Weight: 118.090 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 118.027 Da
• Monoisotopic Mass: 118.027 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 107.000
• 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. Yan-Peng Liang, Qian Gao, Hong Chen, Rui Ma, Xiao-Bo Zhao, Xiao-Jie Jin, Jian Zhang, Yan-Ping Shi, Wei Ha.  (2025)  Multi-target directed ligands design of 1-O-Acetylbritannilactone derivatives: Dual anti-neuroinflammatory and acetylcholinesterase inhibitory activities.  Phytochemistry Letters,      [PMID:] [10.1016/j.phytol.2025.103011]