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Basic Description
| Synonyms | BENZYLACETONE | 4-Phenylbutan-2-one | 2550-26-7 | 4-Phenyl-2-butanone | 2-Butanone, 4-phenyl- | 4-Penylbutan-2-one | 1-Phenyl-3-butanone | Methyl phenethyl ketone | Phenethyl methyl ketone | Methyl 2-phenylethyl ketone | Benzyl acetone | 4-Phenyl-butan-2-one | Methyl phenylethyl |
|---|---|
| Specifications & Purity | 10mM in DMSO |
| Storage Temp | Store at -80°C |
| Shipped In |
Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available. |
| Product Description |
Application： |
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
- Superclass Benzenoids
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzene and substituted derivatives |
| Alternative Parents | Ketones Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Monocyclic benzene moiety - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound |
| Description | 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 |
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Associated Targets(Human)
ALDH1A1
Tchem
Aldehyde dehydrogenase 1A1 (77053 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Raji (5516 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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TDP1
Tchem
Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Cruzipain (33337 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Plasmodium falciparum (966862 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Corticium (78 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Pythium (470 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Names and Identifiers
| IUPAC Name | 4-phenylbutan-2-one |
|---|---|
| INCHI | InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3 |
| InChIKey | AKGGYBADQZYZPD-UHFFFAOYSA-N |
| Smiles | CC(=O)CCC1=CC=CC=C1 |
| Isomeric SMILES | CC(=O)CCC1=CC=CC=C1 |
| WGK Germany | 1 |
| RTECS | EL9600000 |
| Molecular Weight | 148.2 |
| Beilstein | 1907123 |
| Reaxy-Rn | 1907123 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1907123&ln= |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Refractive Index | 1.512 |
|---|---|
| Flash Point(°F) | 221 °F |
| Flash Point(°C) | 105℃ |
| Boil Point(°C) | 235°C |
| Molecular Weight | 148.200 g/mol |
| XLogP3 | 1.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Exact Mass | 148.089 Da |
| Monoisotopic Mass | 148.089 Da |
| Topological Polar Surface Area | 17.100 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 123.000 |
| 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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