Ethyl trans-3-hexenoate - CAS 2396-83-0

Catalog:	BB018269
Product Name:	Ethyl trans-3-hexenoate
CAS:	2396-83-0
Synonyms:	ethyl (E)-hex-3-enoate

Technical Data

Safety and Hazards

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Computed Properties

IUPAC Name:	ethyl (E)-hex-3-enoate
Description:	Ethyl trans-3-hexenoate (CAS# 2396-83-0 ) is a useful research chemical.
Molecular Weight:	142.20
Molecular Formula:	C8H14O2
Canonical SMILES:	CCC=CCC(=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+
InChI Key:	VTSFIPHRNAESED-AATRIKPKSA-N
Boiling Point:	166.50 °C (EPI 4.0)
Purity:	97.0 %
Density:	0.896 g/cm³
Solubility:	Insoluble in water; soluble in alcohol.
Appearance:	Colorless liquid
Storage:	Store tightly sealed under inert gas in a cool, well-ventilated area.
MDL:	MFCD00036524
LogP:	1.90580
Refractive Index:	1.421 : 1.428 at 20 deg C

Publication Number	Title	Priority Date
US-11033516-B1	Combination therapies with disulfiram	20200918
CN-111217769-A	Method for synthesizing epoxy compound by catalyzing olefin epoxidation through nano aluminum oxide	20200229
WO-2020252334-A1	Sake replicas produced from individual components	20190613
WO-2020130059-A1	Flavor composition	20181221
JP-2020100802-A	Fragrance composition	20181221

PMID	Publication Date	Title	Journal
21694674	20110620	Characteristic aroma compounds from different pineapple parts	Molecules (Basel, Switzerland)

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[1383427-98-2]
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[70199-62-1]
(4-Pyridyl)acetone Hydrochloride
[35153-16-3]
(Z)-10-Tetradecenyl Acetate
[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[253429-30-0]
1-Bromo-2-(2,2-diethoxyethoxy)-4-fluorobenzene

GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501
Signal Word:	Warning

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