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3',5'-Dimethylacetophenone , CAS No.5379-16-8

COA

Cas Number: 5379-16-8
Molecular Weight: 148.21
MDL number: MFCD01075693
PubChem CID: 14921

In stock

Item Number

D399453

Grouped product items
SKU	Size	Availability	Price	Qty
D399453-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$141.90
D399453-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$518.90

Basic Description

Synonyms	1-(3,5-dimethylphenyl)ethanone \| 5379-16-8 \| 3,5-Dimethylacetophenone \| 3',5'-Dimethylacetophenone \| 1-(3,5-dimethylphenyl)ethan-1-one \| ETHANONE, 1-(3,5-DIMETHYLPHENYL)- \| 1-(Dimethylphenyl)ethan-1-one \| 1335-42-8 \| Ethanone, 1-(dimethylphenyl)- \| MFCD01075693 \| EINECS 215-
Storage Temp	Room temperature
Shipped In	Normal
Product Description	It is an acetophenone compound substituted with two methyl groups on the aryl ring. 3',5'-Dimethylacetophenone is a potentially useful fragment in synthesis, and may be particularly useful in studies concerning the biological handling of 2',4'-dihydroxy-3',5'-dimethylacetophenone (known as clavatol). A useful acetophenone compound.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic oxygen compounds
  - Class Organooxygen compounds
    - Subclass Carbonyl compounds
      - Level5 Ketones
        Level6 Aryl ketones
        Level7 Phenylketones
        Level8 Alkyl-phenylketones

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	Acetophenones m-Xylenes Benzoyl derivatives Aryl alkyl ketones Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Alkyl-phenylketone - Acetophenone - M-xylene - Xylene - Aryl alkyl ketone - Benzoyl - 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
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

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	1-(3,5-dimethylphenyl)ethanone
INCHI	InChI=1S/C10H12O/c1-7-4-8(2)6-10(5-7)9(3)11/h4-6H,1-3H3
InChIKey	BKIHFZLJJUNKMZ-UHFFFAOYSA-N
Smiles	CC1=CC(=CC(=C1)C(=O)C)C
Isomeric SMILES	CC1=CC(=CC(=C1)C(=O)C)C
Molecular Weight	148.21
Reaxy-Rn	2240987
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2240987&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

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

Analytical Chart:

Chemical and Physical Properties

Solubility	Not miscible or difficult to mix in water.
Refractive Index	1.5280
Flash Point(°F)	199°F
Flash Point(°C)	93°C
Boil Point(°C)	98-100ºC 8mm
Melt Point(°C)	20ºC
Molecular Weight	148.200 g/mol
XLogP3	2.400
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	148.089 Da
Monoisotopic Mass	148.089 Da
Topological Polar Surface Area	17.100 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	141.000
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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