Ethyl trimethylsilyl malonate - ≥97% , CAS No.18457-03-9

CAS: 18457-03-9 Cat. No.: E468876 Molecular Weight: 204.30 EC Number: 242-340-4

GRADE & PURITY ≥97%

Synonyms

J-011824 | mono-Ethyl malonate, TMS derivative | FT-0695003 | Mono-ethylmalonate, trimethylsilyl ester | Propanedioic acid,1-ethyl 3-(trimethylsilyl)ester | Ethyl (trimethylsilyl) malonate | SCHEMBL453324 | AKOS015912750 | DTXSID20171589 | EINECS 242-340-

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Overview

Description

Ethyl trimethylsilyl malonate is an ester.

Specifications

Synonyms

J-011824 | mono-Ethyl malonate, TMS derivative | FT-0695003 | Mono-ethylmalonate, trimethylsilyl ester | Propanedioic acid, 1-ethyl 3-(trimethylsilyl)ester | Ethyl (trimethylsilyl) malonate | SCHEMBL453324 | AKOS015912750 | DTXSID20171589 | EINECS 242-340-

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)CC(=O)O[Si](C)(C)C
• IUPAC Name: 1-O-ethyl 3-O-trimethylsilyl propanedioate
• InChIKey: PVXMKQLVICGFSI-UHFFFAOYSA-N
• INCHI: 1S/C8H16O4Si/c1-5-11-7(9)6-8(10)12-13(2,3)4/h5-6H2,1-4H3
• Isomeric SMILES: CCOC(=O)CC(=O)O[Si](C)(C)C
• WGK Germany: 3
• Molecular Weight: 204.30
• Reaxy-Rn: 3082383
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3082383&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organometallic compounds
    • Class Organometalloid compounds
      • Subclass Organosilicon compounds

• Kingdom: Organic compounds
• Superclass: Organometallic compounds
• Class: Organometalloid compounds
• Subclass: Organosilicon compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Trimethylsilyl esters
• Alternative Parents: Dicarboxylic acids and derivatives 1,3-dicarbonyl compounds Trialkylheterosilanes Carboxylic acid salts Carboxylic acid esters Organic metalloid salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Trimethylsilyl ester - Dicarboxylic acid or derivatives - 1,3-dicarbonyl compound - Trialkylheterosilane - Carboxylic acid ester - Carboxylic acid salt - Carboxylic acid derivative - Organoheterosilane - Organic metalloid salt - Organooxygen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as trimethylsilyl esters. These are organoheterosilanes, bearing a silicon atom that is linked to three methyl groups and is O-esterified.
• 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
• Specific Rotation[α]: 1.416 (lit.)
• Flash Point(°F): 122 °F
• Flash Point(°C): 50 °C
• Boil Point(°C): 75 °C/0.5 mmHg (lit.)
• Molecular Weight: 204.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 204.082 Da
• Monoisotopic Mass: 204.082 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 195.000
• 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

XLogP3