Ethyl 3-phenylbutanoate

CAT: 0127-OR1062645-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1062645-01Size:250 mg

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CAS Number

62690-29-3

MDL Number

MFCD06204644

Purity

98%

Smiles

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

Chemical Information

Ethyl 3-phenylbutyrate

structure in first source

CAS Number	62690-29-3
PubChem CID	570672
IUPAC Name	ethyl 3-phenylbutanoate
Molecular Formula	C12H16O2
Molecular Weight	192.25
XLogP	2.9
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Heavy Atom Count	14
Formal Charge	0
Complexity	171

SMILES

CCOC(=O)CC(C)C1=CC=CC=C1

InChI

InChI=1S/C12H16O2/c1-3-14-12(13)9-10(2)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3

InChIKey

SJPWEMZQXWYDSY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 62690-29-3

CID: 570672

Formula: C12H16O2

MW: 192.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	192.25
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	192.115029749
Monoisotopic Mass	192.115029749
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	171
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
OR1097613-01	Ethyl 3-hydroxy-3-phenylbutanoate
OR79428-01	Ethyl 4-phenylbutanoate
OR90296-01	Ethyl 2-phenylbutanoate
OR89843-01	Ethyl 3-oxo-4-phenylbutanoate
OR89321-01	Ethyl 4-amino-3-phenylbutanoate hydrochloride
OR1003687-01	Ethyl 4-Oxo-4-phenylbutanoate
OR79594-01	(S) -Ethyl 2-hydroxy-4-phenylbutanoate
PC1002669-01	Ethyl 4,4,4-trifluoro-3-oxo-2-phenylbutanoate
OR95469-01	Ethyl (S) -2-amino-4-phenylbutanoate hydrochloride
OR1058888-01	(S) -Ethyl 4- ((tert-butoxycarbonyl) amino) -4-phenylbutanoate

Catalog	Name
BEC38487-01	Ethyl 3-amino-3-phenylbutanoate
CAA29360-01	Ethyl 3-hydroxy-3-phenylbutanoate
sc-483490	Ethyl 3-oxo-4-phenylbutanoate
ZFA19377-01	Ethyl 3-amino-4-phenylbutanoate
CGA12358-01	Ethyl 2,2-difluoro-3-hydroxy-3-phenylbutanoate
SLA85805-01	Ethyl 3-bromo-2-oxo-4-phenylbutanoate
PAA00764-01	2- (Diethylamino) ethyl 2-phenylbutanoate
LEA63613-01	Ethyl 4-hydroxy-4-phenylbutanoate
CBA35699-01	Ethyl 2-chloro-4-phenylbutanoate
HY-W014608S-01	Ethyl 2-oxo-4-phenylbutanoate-d5