Methyl methacrylate-d₅ - ≥98 atom% D,≥99%, stabilized with hydroquinone , CAS No.55935-46-1

CAS: 55935-46-1 Cat. No.: M464706 Molecular Weight: 105.15 EC Number: 685-785-3

GRADE & PURITY ≥98 atom% D,≥99%, stabilized with hydroquinone

Synonyms

Methyl 2-(~2~H_3_)methyl(~2~H_2_)prop-2-enoate | methyl 3,3-dideuterio-2-(trideuteriomethyl)prop-2-enoate | SCHEMBL1332425 | D99594 | Methyl methacrylate-d5 | Methyl methacrylate-d5, >=98 atom % D, >=99% (CP), contains hydroquinone as stabilizer | methyl

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Methyl 2-(~2~H_3_)methyl(~2~H_2_)prop-2-enoate | methyl 3, 3-dideuterio-2-(trideuteriomethyl)prop-2-enoate | SCHEMBL1332425 | D99594 | Methyl methacrylate-d5 | Methyl methacrylate-d5, >=98 atom % D, >=99% (CP), contains hydroquinone as stabilizer | methyl

Specifications & Purity

≥98 atom% D, ≥99%, stabilized with hydroquinone

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98 atom% D, ≥99%

Names and Identifiers

• Canonical Smiles: CC(=C)C(=O)OC
• IUPAC Name: methyl 3,3-dideuterio-2-(trideuteriomethyl)prop-2-enoate
• InChIKey: VVQNEPGJFQJSBK-KPAILUHGSA-N
• INCHI: 1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3/i1D2,2D3
• Isomeric SMILES: [2H]C(=C(C(=O)OC)C([2H])([2H])[2H])[2H]
• UN Number: 1247
• Molecular Weight: 105.15
• Reaxy-Rn: 605459
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=605459&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid esters
          • Level6 Alpha,beta-unsaturated carboxylic esters
            • Level7 Enoate esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid esters - Alpha,beta-unsaturated carboxylic esters
• Direct Parent: Enoate esters
• Alternative Parents: Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Enoate ester - Methyl ester - Monocarboxylic acid or derivatives - 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 enoate esters. These are an alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position.
• 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

• Refractive Index: n20/D 1.413 (lit.)
• Flash Point(°F): 50.0 °F - closed cup
• Flash Point(°C): 10 °C - closed cup
• Boil Point(°C): 100℃ (lit.)
• Melt Point(°C): −48℃ (lit.)
• Molecular Weight: 105.150 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 105.084 Da
• Monoisotopic Mass: 105.084 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 94.300
• Isotope Atom Count: 5
• 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