Ethyl 3- (1-hydroxypropyl) benzoate

CAT: 0127-OR1093404-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1093404-01Size:250 mg

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CAS Number

673458-08-7

Purity

97%

Smiles

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

Chemical Information

Ethyl 3-(1-hydroxypropyl)benzoate

CAS Number	673458-08-7
PubChem CID	85952051
IUPAC Name	ethyl 3-(1-hydroxypropyl)benzoate
Molecular Formula	C12H16O3
Molecular Weight	208.25
XLogP	2.2
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	15
Formal Charge	0
Complexity	203

SMILES

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

InChI

InChI=1S/C12H16O3/c1-3-11(13)9-6-5-7-10(8-9)12(14)15-4-2/h5-8,11,13H,3-4H2,1-2H3

InChIKey

GOXAHALSEGMVDJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 673458-08-7

CID: 85952051

Formula: C12H16O3

MW: 208.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	208.25
XLogP3	2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	208.109944368
Monoisotopic Mass	208.109944368
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	203
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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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