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Ethyl (1-hydroxy-4-oxocyclohexa-2，5-dien-1-yl)acetate - ≥95%, high purity , CAS No.60263-06-1
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic oxygen compounds
Class
Organooxygen compounds
Subclass
Alcohols and polyols
Intermediate Tree Nodes
Not available
Direct Parent
Tertiary alcohols
Alternative Parents
Cyclic ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
Molecular Framework
Aliphatic homomonocyclic compounds
Substituents
Tertiary alcohol - Cyclic ketone - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aliphatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
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.
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
ethyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
INCHI
InChI=1S/C10H12O4/c1-2-14-9(12)7-10(13)5-3-8(11)4-6-10/h3-6,13H,2,7H2,1H3
InChIKey
PCTPJULDTWCNKF-UHFFFAOYSA-N
Smiles
CCOC(=O)CC1(C=CC(=O)C=C1)O
Isomeric SMILES
CCOC(=O)CC1(C=CC(=O)C=C1)O
Alternate CAS
60263-06-1
PubChem CID
100323
NSC Number
289072
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
196.200 g/mol
XLogP3
0.600
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
4
Exact Mass
196.074 Da
Monoisotopic Mass
196.074 Da
Topological Polar Surface Area
63.600 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
285.000
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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