(S)-3-Phenylcyclohexanone (Cas No 57344-86-2) ≥98% high purity and research grade

Pubchem Sid	504766032
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504766032
Sonrisas canónicas	C1CC(CC(=O)C1)C2=CC=CC=C2
IUPAC Name	(3S)-3-phenylcyclohexan-1-one
InChIKey	CJAUDSQXFVZPTO-NSHDSACASA-N
INCHI	1S/C12H14O/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2/t11-/m0/s1
Isómeros SMILES	C1C[C@@H](CC(=O)C1)C2=CC=CC=C2
PubChem CID	11116555
Peso molecular	174.2

Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Benzenoids
Clase	Benzene and substituted derivatives
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzene and substituted derivatives
Alternative Parents	Cyclic ketones Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Monocyclic benzene moiety - Cyclic ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
Descripción	This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
External Descriptors	Not available
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

Estructura 3D

Certificados (CoA, COO, BSE/TSE y tabla de análisis)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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2 results found

Lot Number	Certificate Type	Fecha	Articulo
C2331691	Certificate of Analysis	Jan 12, 2023	P337741
C2331693	Certificate of Analysis	Jan 12, 2023	P337741

Propiedades químicas y físicas

Sensibilidad	Heat sensitive
Peso molecular	174.240 g/mol
XLogP3	2.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	174.104 Da
Monoisotopic Mass	174.104 Da
Topological Polar Surface Area	17.100 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	180.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
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

Calculadoras de soluciones

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Reseñas

(S)-3-Phenylcyclohexanone - ≥98% , CAS No.57344-86-2