3-Methoxy-2-cyclopenten-1-one - ≥97% , CAS No.4683-50-5

CAS: 4683-50-5 Cat. No.: M170478 Molecular Weight: 112.13 EC Number: 960-614-8

GRADE & PURITY ≥97%

Synonyms

DTWCFCILAJVNPE-UHFFFAOYSA-N | 3-Methoxy-2-cyclopenten-1-one, 99% | 3-methoxycyclopentenone | AS-38016 | 3-methoxy-2-cyclopentenone | 3-methoxycyclopent-2-en-1-one | 3-methoxy-cyclopent-2-enone | 3-Methoxycyclopent-2-enone | EN300-57099 | DTXSID90349192 |

Storage

Protected from light,Room temperature

Shipped In

Normal

Overview

3-Methoxy-2-cyclopenten-1-one (3-methoxycyclopent-2-enone) is a 3-methoxycycloalk-2- enone.

Specifications

Synonyms

DTWCFCILAJVNPE-UHFFFAOYSA-N | 3-Methoxy-2-cyclopenten-1-one, 99% | 3-methoxycyclopentenone | AS-38016 | 3-methoxy-2-cyclopentenone | 3-methoxycyclopent-2-en-1-one | 3-methoxy-cyclopent-2-enone | 3-Methoxycyclopent-2-enone | EN300-57099 | DTXSID90349192 |

Specifications & Purity

≥97%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504759744
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759744
• Canonical Smiles: COC1=CC(=O)CC1
• IUPAC Name: 3-methoxycyclopent-2-en-1-one
• InChIKey: DTWCFCILAJVNPE-UHFFFAOYSA-N
• INCHI: 1S/C6H8O2/c1-8-6-3-2-5(7)4-6/h4H,2-3H2,1H3
• Isomeric SMILES: COC1=CC(=O)CC1
• WGK Germany: 3
• Molecular Weight: 112.13
• Reaxy-Rn: 1927733
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1927733&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: Cyclic ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Vinylogous ester - Cyclic ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic 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

• Sensitivity: Light sensitive
• Melt Point(°C): 49-53 °C
• Molecular Weight: 112.130 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 112.052 Da
• Monoisotopic Mass: 112.052 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 135.000
• 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