Ethyl 3-ethylbenzoate

CAT: 0127-OR1096806Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1096806Size:250 mg

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CAS Number

136569-05-6

MDL Number

MFCD09997032

Purity

97%

Smiles

C1 (cccc (c1) C (=O) OCC) CC

Chemical Information

Ethyl 3-ethylbenzoate

CAS Number	136569-05-6
PubChem CID	15112139
IUPAC Name	ethyl 3-ethylbenzoate
Molecular Formula	C11H14O2
Molecular Weight	178.23
XLogP	2.9
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	13
Formal Charge	0
Complexity	165

SMILES

CCC1=CC(=CC=C1)C(=O)OCC

InChI

InChI=1S/C11H14O2/c1-3-9-6-5-7-10(8-9)11(12)13-4-2/h5-8H,3-4H2,1-2H3

InChIKey

KRBVDDXLFALXDC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 136569-05-6

CID: 15112139

Formula: C11H14O2

MW: 178.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	178.23
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	178.099379685
Monoisotopic Mass	178.099379685
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	165
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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