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4-Isopropylacetophenone - 98%, high purity , CAS No.645-13-6

3 Citations

COA

Grade & Purity:

≥98%

Cas Number: 645-13-6
Molecular Weight: 162.23
Beilstein Registry Number: 2205694
EC Number: 211-433-1
MDL number: MFCD00048297
PubChem CID: 12578
PubChem SID: 488181705

In stock

Item Number

I121833

Grouped product items
SKU	Size	Availability	Price
I121833-5g	5g	3	$33.90
I121833-25g	25g	3	$109.90
I121833-100g	100g	1	$393.90

View related series

Carbonyl compound (2335) ketone (798)

Basic Description

Synonyms	A834794 \| DTXSID0052330 \| F0001-1746 \| 1-(4-(1-Methylethyl)phenyl)ethan-1-one \| SR-01000944848 \| 4'-Isopropylacetophenone, AldrichCPR \| 742ZKZ2A6D \| FEMA 2927 \| Methyl p-isopropylphenyl ketone \| PS-4575 \| Methyl p-cumyl ketone \| Z56963407 \| 1-(4-propan-2-
Specifications & Purity	≥98%
Shipped In	Normal

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	Monocyclic monoterpenoids Aromatic monoterpenoids Phenylpropanes Cumenes Acetophenones Benzoyl derivatives Aryl alkyl ketones Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Alkyl-phenylketone - Monoterpenoid - Monocyclic monoterpenoid - Aromatic monoterpenoid - P-cymene - Phenylpropane - Cumene - Acetophenone - 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

Names and Identifiers

Pubchem Sid	488181705
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488181705
IUPAC Name	1-(4-propan-2-ylphenyl)ethanone
INCHI	InChI=1S/C11H14O/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-8H,1-3H3
InChIKey	PDLCCNYKIIUWHA-UHFFFAOYSA-N
Smiles	CC(C)C1=CC=C(C=C1)C(=O)C
Isomeric SMILES	CC(C)C1=CC=C(C=C1)C(=O)C
Molecular Weight	162.23
Beilstein	2205694
Reaxy-Rn	2205694
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2205694&ln=

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

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

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

9 results found

Lot Number	Certificate Type	Date	Item
E2113212	Certificate of Analysis	Feb 07, 2025	I121833
E2113213	Certificate of Analysis	Feb 07, 2025	I121833
H2331663	Certificate of Analysis	Sep 08, 2023	I121833
H2331664	Certificate of Analysis	Sep 08, 2023	I121833
H2331641	Certificate of Analysis	Sep 08, 2023	I121833
H2331642	Certificate of Analysis	Sep 08, 2023	I121833
H2331643	Certificate of Analysis	Sep 08, 2023	I121833
H2331662	Certificate of Analysis	Sep 08, 2023	I121833
J1825031	Certificate of Analysis	Aug 12, 2022	I121833

Chemical and Physical Properties

Solubility	Soluble in alcohol. Insoluble in water.
Refractive Index	1.523
Flash Point(°C)	102 °C
Boil Point(°C)	238°C
Molecular Weight	162.230 g/mol
XLogP3	3.000
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	162.104 Da
Monoisotopic Mass	162.104 Da
Topological Polar Surface Area	17.100 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	152.000
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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