Acetophenone

CAT: 0931-T7446-01Size: 1 mL - 10 mM (in DMSO)Dry Ice: NoHazardous: No

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CAT#:0931-T7446-01Size:1 mL - 10 mM (in DMSO)

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CAS Number

98-86-2

Target

Others, Antifungal

Related Pathways

Others, Microbiology/Virology

Purity

0.9953

Bioactivity

Acetophenone (Phenylethanone) is used in chemical synthesis and as a fragrance.

Smiles

CC(=O)c1ccccc1

Molecular Formula

C8H8O

Molecular Weight

120.15

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

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Acetophenone is a methyl ketone that is acetone in which one of the methyl groups has been replaced by a phenyl group.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 Number	98-86-2
PubChem CID	7410
IUPAC Name	1-phenylethanone
Molecular Formula	C8H8O
Molecular Weight	120.15
XLogP	1.6
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Heavy Atom Count	9
Formal Charge	0
Complexity	101

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

CAS: 98-86-2

CID: 7410

Formula: C8H8O

MW: 120.15

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	120.15
XLogP3	1.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	120.057514874
Monoisotopic Mass	120.057514874
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	101
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
C6969-500	Acetophenone

Acetophenone

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