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2,2-Dimethyl-1-m-tolylpropan-1-one - 95%, high purity , CAS No.50390-49-3
Discover 2,2-Dimethyl-1-m-tolylpropan-1-one by Aladdin Scientific in 95% for only $166.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
3',2,2-TRIMETHYLPROPIOPHENONE | 50390-49-3 | 2,2-dimethyl-1-(3-methylphenyl)propan-1-one | 2,2-Dimethyl-1-m-tolylpropan-1-one | MFCD03841163 | SCHEMBL855152 | DTXSID60557989 | AKOS010014821 | 2,2-Dimethyl-1-m-tolyl-propan-1-one | AS-59757 | CS-0153234 | EN300-99150 | N12514 | Z513
Specifications & Purity
≥95%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic oxygen compounds
Class
Organooxygen compounds
Subclass
Carbonyl compounds
Intermediate Tree Nodes
Ketones - Aryl ketones - Phenylketones
Direct Parent
Alkyl-phenylketones
Alternative Parents
Phenylpropanes Benzoyl derivatives Aryl alkyl ketones Toluenes Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Alkyl-phenylketone - Phenylpropane - Aryl alkyl ketone - Benzoyl - Toluene - Benzenoid - Monocyclic benzene moiety - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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
2,2-dimethyl-1-(3-methylphenyl)propan-1-one
INCHI
InChI=1S/C12H16O/c1-9-6-5-7-10(8-9)11(13)12(2,3)4/h5-8H,1-4H3
InChIKey
FIRWPECOXVVSRF-UHFFFAOYSA-N
Smiles
CC1=CC(=CC=C1)C(=O)C(C)(C)C
Isomeric SMILES
CC1=CC(=CC=C1)C(=O)C(C)(C)C
Molecular Weight
176.3
Reaxy-Rn
2246360
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2246360&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
176.250 g/mol
XLogP3
3.400
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
2
Exact Mass
176.12 Da
Monoisotopic Mass
176.12 Da
Topological Polar Surface Area
17.100 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
188.000
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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