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3-oxocyclobutyl acetate - 97%, high purity , CAS No.63930-59-6
Discover 3-oxocyclobutyl acetate by Aladdin Scientific in 97% for only $144.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
3-OXOCYCLOBUTYL ACETATE | 63930-59-6 | (3-oxocyclobutyl) Acetate | MFCD11976057 | 3-Acetoxycyclobutanone | 3-OXOCYCLOBUTYLACETATE | SCHEMBL1795613 | DTXSID70472598 | FWHLIVHQAGFBOA-UHFFFAOYSA-N | AKOS016000412 | DS-5418 | PB31624 | SY025795 | CS-0045537 | FT-0686174 | A867986
Specifications & Purity
≥97%
Storage Temp
Room temperature
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
Not available
Direct Parent
Carboxylic acid esters
Alternative Parents
Cyclic ketones Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
Molecular Framework
Aliphatic homomonocyclic compounds
Substituents
Cyclic ketone - Ketone - Carboxylic acid ester - 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 carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester 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
IUPAC Name
(3-oxocyclobutyl) acetate
INCHI
InChI=1S/C6H8O3/c1-4(7)9-6-2-5(8)3-6/h6H,2-3H2,1H3
InChIKey
FWHLIVHQAGFBOA-UHFFFAOYSA-N
Smiles
CC(=O)OC1CC(=O)C1
Isomeric SMILES
CC(=O)OC1CC(=O)C1
Molecular Weight
128.127
Reaxy-Rn
2515602
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2515602&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
128.130 g/mol
XLogP3
-0.400
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
128.047 Da
Monoisotopic Mass
128.047 Da
Topological Polar Surface Area
43.400 Ų
Heavy Atom Count
9
Formal Charge
0
Complexity
142.000
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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