3-Ethoxycarbonyl-5,6-dihydro-2-methyl-4H-pyran - ≥95%(GC) , CAS No.10226-28-5

CAS: 10226-28-5 Cat. No.: E156324 Molecular Weight: 170.21 EC Number: 233-543-9

GRADE & PURITY ≥95%(GC)

Synonyms

F12642 | FT-0671619 | 2H-Pyran-5-carboxylic acid, 3,4-dihydro-6-methyl-, ethyl ester | F2147-5237 | Ethyl 6-methyl-3,4-dihydro-2H-pyran-5-carboxylate # | J-000661 | Ethyl 6-methyl-3,4-dihydro-2H-pyran-5-carboxylate | AKOS003604262 | G88MLX4ZEH | 2-methyl-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

F12642 | FT-0671619 | 2H-Pyran-5-carboxylic acid, 3, 4-dihydro-6-methyl-, ethyl ester | F2147-5237 | Ethyl 6-methyl-3, 4-dihydro-2H-pyran-5-carboxylate # | J-000661 | Ethyl 6-methyl-3, 4-dihydro-2H-pyran-5-carboxylate | AKOS003604262 | G88MLX4ZEH | 2-methyl-

Specifications & Purity

≥95%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 488186099
• Canonical Smiles: CCOC(=O)C1=C(OCCC1)C
• IUPAC Name: ethyl 6-methyl-3,4-dihydro-2H-pyran-5-carboxylate
• InChIKey: BWVSWJMSYLYIJA-UHFFFAOYSA-N
• INCHI: 1S/C9H14O3/c1-3-11-9(10)8-5-4-6-12-7(8)2/h3-6H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1=C(OCCC1)C
• Molecular Weight: 170.21
• Reaxy-Rn: 117963
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=117963&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Vinylogous esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Vinylogous esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Vinylogous esters
• Alternative Parents: Enoate esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Vinylogous ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as vinylogous esters. These are organic compounds containing an ester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety.
• 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: 170.210 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 170.094 Da
• Monoisotopic Mass: 170.094 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 206.000
• 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