Methyl 4-Propionylbenzoate

CAT: 0127-OR1051902-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1051902-01Size:250 mg

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CAS Number

17745-40-3

MDL Number

MFCD13192729

Purity

95%

Smiles

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

Chemical Information

Methyl 4-propanoylbenzoate

CAS Number	17745-40-3
PubChem CID	15666905
IUPAC Name	methyl 4-propanoylbenzoate
Molecular Formula	C11H12O3
Molecular Weight	192.21
XLogP	2.4
Topological Polar Surface Area	43.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	14
Formal Charge	0
Complexity	215

SMILES

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

InChI

InChI=1S/C11H12O3/c1-3-10(12)8-4-6-9(7-5-8)11(13)14-2/h4-7H,3H2,1-2H3

InChIKey

HJFQWZCJVDZOOO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 17745-40-3

CID: 15666905

Formula: C11H12O3

MW: 192.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	192.21
XLogP3	2.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	192.078644241
Monoisotopic Mass	192.078644241
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	215
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
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Catalog	Name
455568-01	Methyl 4-Propionylbenzoate
AR-M03449-01	Methyl 2-hydroxy-3-propionylbenzoate
sc-228548	Methyl 4-methyl-4-nitropentanoate
ZMA54487-01	Methyl 4-[ (4-nitrophenoxy) methyl]benzoate
GRA47062-01	Methyl 4-[ (4-bromophenoxy) methyl]benzoate
XPD10566-01	4-Methyl-4-[ (methylsulfanyl) methyl]piperidine
sc-269503	Methyl 4-[ (4-formylphenoxy) methyl]benzoate
016395	4-[ (4-Methoxyphenyl) methyl]-4-methyl-2-phenyl-
MBS6046722-01	4-[(4-Methoxyphenyl)methyl]-4-methyl-2-phenyl-
DXC58253-01	Methyl 4-[ (4-fluorophenyl) methyl]oxane-4-carboxylate