Benzoylacetone

CAT: 0127-OR12814-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR12814-01Size:5 g

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CAS Number

93-91-4

Synonyms

1-Phenylbutane-1,3-dione

MDL Number

MFCD00008786

Purity

97%

Smiles

CC(=O)CC(=O)c1ccccc1

Chemical Information

Benzoylacetone

CAS Number	93-91-4
PubChem CID	7166
IUPAC Name	1-phenylbutane-1,3-dione
Molecular Formula	C10H10O2
Molecular Weight	162.18
XLogP	1.6
Topological Polar Surface Area	34.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	12
Formal Charge	0
Complexity	178

SMILES

CC(=O)CC(=O)C1=CC=CC=C1

InChI

InChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3

InChIKey

CVBUKMMMRLOKQR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 93-91-4

CID: 7166

Formula: C10H10O2

MW: 162.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	162.18
XLogP3	1.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	162.068079557
Monoisotopic Mass	162.068079557
Topological Polar Surface Area	34.1 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	178
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

Catalog	Name
OR1012372	Benzylacetone
PC2418-01	Methyl 2- (trifluoromethyl) benzoylacetate