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Acetophenone

CAT: 0804-HY-Y0989-02Size: 10 mM - 1 mLDry Ice: NoHazardous: No
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CAT#:0804-HY-Y0989-02Size:10 mM - 1 mL
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Description
Acetophenone (1-Phenylethan-1-One) is an organic compound with simple structure. Acetophenone can be bioreduced to phenylethanol (PEA) [1][2].
CAS Number
98-86-2
Product Name Alternative
1-Phenylethan-1-One
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Drug Intermediate; Fungal
Type
Natural Products
Related Pathways
Anti-infection; Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/acetophenone.html
Concentration
10mM
Purity
99.95
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
CC(C1=CC=CC=C1)=O
Molecular Formula
C8H8O
Molecular Weight
120.15
Precautions
H302, H315, H319, H335
References & Citations
[1]Żymańczyk-Duda E, et al. Reductive capabilities of different cyanobacterial strains towards acetophenone as a model substrate - Prospect of applications for chiral building blocks synthesis. Bioorg Chem. 2019 Feb 25. pii: S0045-2068 (18) 31467-6.|[2]Rogers R S, et al. Acetophenone tolerance, chemical adaptation, and residual bioreductive capacity of non-fermenting baker’s yeast (Saccharomyces cerevisiae) during sequential reactor cycles. Journal of Industrial Microbiology and Biotechnology, 1999, 22 (2) : 108-114.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Acetophenone

Acetophenone is a methyl ketone that is acetone in which one of the methyl groups has been replaced by a phenyl group. It has a role as a xenobiotic, a photosensitizing agent and an animal metabolite.

CAS Number98-86-2
PubChem CID7410
IUPAC Name1-phenylethanone
Molecular FormulaC8H8O
Molecular Weight120.15
XLogP1.6
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count9
Formal Charge0
Complexity101
SMILES
CC(=O)C1=CC=CC=C1
InChI
InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey
KWOLFJPFCHCOCG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Acetophenone
CAS: 98-86-2
CID: 7410
Formula: C8H8O
MW: 120.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight120.15
XLogP31.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass120.057514874
Monoisotopic Mass120.057514874
Topological Polar Surface Area17.1 Ų
Heavy Atom Count9
Formal Charge0
Complexity101
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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