Ethyl Chroman-2-Carboxylate - ≥95% , CAS No.24698-77-9

CAS: 24698-77-9 Cat. No.: E690984 Formula: C₁₂H₁₄O₃ Molecular Weight: 206.24 PubChem CID: 12909094

GRADE & PURITY ≥95%

Synonyms

2-Chromancarboxylic acid ethyl ester | 2-Ethoxycarbonylchroman | Ethyl 2-chromancarboxylate | ethyl 3,4-dihydro-2H-1-benzopyran-2-carboxylate

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

2-Chromancarboxylic acid ethyl ester | 2-Ethoxycarbonylchroman | Ethyl 2-chromancarboxylate | ethyl 3,4-dihydro-2H-1-benzopyran-2-carboxylate

Specifications & Purity

≥95%

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

≥95%

Product Properties

ALogP

2.6

Names and Identifiers

Canonical Smiles

CCOC(=O)C1CCC2=CC=CC=C2O1

IUPAC Name

ethyl 3,4-dihydro-2H-chromene-2-carboxylate

InChIKey

PSOZUQKKUGXCEN-UHFFFAOYSA-N

INCHI

1S/C12H14O3/c1-2-14-12(13)11-8-7-9-5-3-4-6-10(9)15-11/h3-6,11H,2,7-8H2,1H3

Isomeric SMILES

CCOC(=O)C1CCC2=CC=CC=C2O1

PubChem CID

12909094

Molecular Weight

206.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzopyrans
• Alternative Parents: Alkyl aryl ethers Benzenoids Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzopyran - Alkyl aryl ether - Benzenoid - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-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

• Molecular Weight: 206.240 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 206.094 Da
• Monoisotopic Mass: 206.094 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 227.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1