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2-Methyl-5-oxo-1-cyclopentenyl Propionate - >98.0%(GC), high purity , CAS No.87-55-8
Basic Description
Synonyms
2FBU83W2QL | FEMA NO. 4511 | A842261 | propanoic acid (2-methyl-5-oxo-1-cyclopentenyl) ester | Cyclotene propionate | F16522 | 2-Methyl-5-oxocyclopent-1-en-1-ylpropionate | UNII-2FBU83W2QL | DTXSID60236040 | M2487 | 2-Cyclopenten-1-one, 2-hydroxy-3-methyl
Specifications & Purity
≥98%(GC)
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Subclass
Carboxylic acid derivatives
Intermediate Tree Nodes
Carboxylic acid esters
Direct Parent
Enol esters
Alternative Parents
Cyclic ketones Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
Molecular Framework
Aliphatic homomonocyclic compounds
Substituents
Enol ester - Cyclic ketone - Ketone - Monocarboxylic acid or derivatives - 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 enol esters. These are ester derivatives of enols. They have the general formula RC=COC(=O)R' where R, R' = H or organyl group.
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.
Names and Identifiers
Pubchem Sid
488183816
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488183816
IUPAC Name
(2-methyl-5-oxocyclopenten-1-yl) propanoate
INCHI
InChI=1S/C9H12O3/c1-3-8(11)12-9-6(2)4-5-7(9)10/h3-5H2,1-2H3
InChIKey
NKRMCRMCMGRKHS-UHFFFAOYSA-N
Smiles
CCC(=O)OC1=C(CCC1=O)C
Isomeric SMILES
CCC(=O)OC1=C(CCC1=O)C
Molecular Weight
168.19
Reaxy-Rn
34311885
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=34311885&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Air Sensitive
Flash Point(°C)
128 °C
Melt Point(°C)
36 °C
Molecular Weight
168.190 g/mol
XLogP3
0.900
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
168.079 Da
Monoisotopic Mass
168.079 Da
Topological Polar Surface Area
43.400 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
250.000
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
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C1816029