Methyl 4-acetylbenzoate

CAT: 0024-sc-235765Size: 5 gDry Ice: NoHazardous: No

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CAT#:0024-sc-235765Size:5 g

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CAS Number

3609-53-8

Chemical Information

Methyl 4-acetylbenzoate

Methyl 4-acetylbenzoate is an aromatic ketone.

CAS Number	3609-53-8
PubChem CID	137990
IUPAC Name	methyl 4-acetylbenzoate
Molecular Formula	C10H10O3
Molecular Weight	178.18
XLogP	1.9
Topological Polar Surface Area	43.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	202

SMILES

CC(=O)C1=CC=C(C=C1)C(=O)OC

InChI

InChI=1S/C10H10O3/c1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-6H,1-2H3

InChIKey

QNTSFZXGLAHYLC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 3609-53-8

CID: 137990

Formula: C10H10O3

MW: 178.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	178.18
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	178.062994177
Monoisotopic Mass	178.062994177
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	202
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
sc-234993	Ethyl 4-acetylbenzoate
sc-263165	Ethyl 2-acetylbenzoate
sc-263165A	Ethyl 2-acetylbenzoate
sc-228548	Methyl 4-methyl-4-nitropentanoate
sc-269503	Methyl 4-[ (4-formylphenoxy) methyl]benzoate
sc-315190	4-[ (3-Methyl-4-nitrophenoxy) methyl]piperidine
sc-232344	4-[ (4-Methyl-1-piperazinyl) methyl]benzylamine
sc-486079	4-Methyl-4-heptanol
sc-277507	4-Methyl-4-octanol
sc-486287	4-Methyl-4-nitrovaleraldehyde

Catalog	Name
TRC-M294020-1G	Methyl 4-Acetylbenzoate
OR40606-01	Methyl 3-acetylbenzoate
OR74411-01	Methyl 2-acetylbenzoate
RG-M010500-01	Methyl 2-Acetoxy-5-Acetylbenzoate
OR940897-01	Methyl 4-methyl-4-nitropentanoate
OR1013824-01	Methyl 4- ((4-Formylphenoxy) Methyl) Benzoate
GRA47062-01	Methyl 4-[ (4-bromophenoxy) methyl]benzoate
XPD10566-01	4-Methyl-4-[ (methylsulfanyl) methyl]piperidine
PC1021811-01	Methyl 4- ((4-fluorophenoxy) methyl) benzoate
ZMA54487-01	Methyl 4-[ (4-nitrophenoxy) methyl]benzoate