Ethyl 3-hexenoate

CAT: 0127-OR6031-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR6031-01Size:5 g

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CAS Number

2396-83-0

MDL Number

MFCD00036524

Purity

97%

Smiles

CCOC(=O)C\C=C\CC

Chemical Information

Ethyl 3-hexenoate

Ethyl 3-hexenoate is a fatty acid ethyl ester of 3-hexenoic acid. It has a role as a metabolite. It is functionally related to a 3-hexenoic acid.

CAS Number	2396-83-0
PubChem CID	5362622
IUPAC Name	ethyl (E)-hex-3-enoate
Molecular Formula	C8H14O2
Molecular Weight	142.20
XLogP	1.9
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Heavy Atom Count	10
Formal Charge	0
Complexity	116

SMILES

CC/C=C/CC(=O)OCC

InChI

InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h5-6H,3-4,7H2,1-2H3/b6-5+

InChIKey

VTSFIPHRNAESED-AATRIKPKSA-N

Chemical Structure

2D Structure

CAS: 2396-83-0

CID: 5362622

Formula: C8H14O2

MW: 142.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	142.20
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	142.099379685
Monoisotopic Mass	142.099379685
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	116
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
T83992-01	Ethyl 3-hexenoate
sc-235074	Ethyl trans-3-hexenoate
E10506	Ethyl 2-hexenoate
sc-269185	Ethyl trans-2-hexenoate
HY-W017567-01	Ethyl (E) -2-hexenoate
TRC-E824495-5G	Ethyl 5-Methyl-5-hexenoate
TRC-E344420-500MG	Ethyl 2-Methyl-5-hexenoate
TRC-E868520-250MG	Ethyl 2-Cyano-5-methyl-2-hexenoate
AR-G01390-01	Ethyl 3-cyano-2-ethyl-3-hydroxybutanoate
SAA19027-01	3-Ethyl-3-hydroxypentanenitrile