Monoethyl Malonate - ≥98%(T) , CAS No.1071-46-1

CAS: 1071-46-1 Cat. No.: M158864 Molecular Weight: 132.12 EC Number: 213-992-7

GRADE & PURITY ≥98%(T)

Synonyms

SCHEMBL15376 | Chir 258 | J-001717 | A801594 | DBV hydrochloride | hydrogen ethyl malonate | AKOS005206705 | BIX-02189(Random Configuration) | 2-(ethoxycarbonyl)acetic acid | malonic acid monoethylester | (Ethoxycarbonyl)acetic acid | STK802450 | FT-06261

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

SCHEMBL15376 | Chir 258 | J-001717 | A801594 | DBV hydrochloride | hydrogen ethyl malonate | AKOS005206705 | BIX-02189(Random Configuration) | 2-(ethoxycarbonyl)acetic acid | malonic acid monoethylester | (Ethoxycarbonyl)acetic acid | STK802450 | FT-06261

Specifications & Purity

≥98%(T)

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

≥98%(T)

Names and Identifiers

• Pubchem Sid: 504754548
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754548
• Canonical Smiles: CCOC(=O)CC(=O)O
• IUPAC Name: 3-ethoxy-3-oxopropanoic acid
• InChIKey: HGINADPHJQTSKN-UHFFFAOYSA-N
• INCHI: 1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)
• Isomeric SMILES: CCOC(=O)CC(=O)O
• WGK Germany: 3
• Molecular Weight: 132.12
• Reaxy-Rn: 1758845
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1758845&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 Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 1,3-dicarbonyl compound - Dicarboxylic acid or derivatives - 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: aromatic carboxylic acid - pyridinemonocarboxylic acid

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

• Solubility: Miscible with water, chloroform and other solvents.
• Sensitivity: Moisture sensitive;Heat sensitive
• Refractive Index: 1.435
• Flash Point(°F): 230°F
• Flash Point(°C): >110℃
• Boil Point(°C): 106.5 °C/3 mmHg
• Melt Point(°C): -13 °C
• Molecular Weight: 132.110 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 132.042 Da
• Monoisotopic Mass: 132.042 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 118.000
• 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