Ethyl sorbate - CAS 2396-84-1

Catalog:	BB018270
Product Name:	Ethyl sorbate
CAS:	2396-84-1
Synonyms:	ethyl (2E,4E)-hexa-2,4-dienoate

Technical Data

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Computed Properties

IUPAC Name:	ethyl (2E,4E)-hexa-2,4-dienoate
Description:	Ethyl sorbate (CAS# 2396-84-1) is a volatile component of some tropical fruit and it contains antifungal activity.
Molecular Weight:	140.18
Molecular Formula:	C8H12O2
Canonical SMILES:	CCOC(=O)C=CC=CC
InChI:	InChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3/b5-3+,7-6+
InChI Key:	OZZYKXXGCOLLLO-TWTPFVCWSA-N
Boiling Point:	196 °C
Melting Point:	0 °C
Purity:	95 %
Density:	0.933 g/cm³
Solubility:	Slightly soluble in water; miscible in oils
Appearance:	Clear colorless to yellowish liquid
MDL:	MFCD00009296
LogP:	1.68180

Publication Number	Title	Priority Date
EP-3786257-A1	Quantum dot composition, light-emitting device and method of manufacturing light-emitting device	20190826
US-2021066632-A1	Quantum dot composition, light-emitting device and method of manufacturing light-emitting device	20190826
WO-2020220022-A1	Pest control including combined mating disruption and trapping	20190426
WO-2020058193-A1	Fabric softener compositions	20180919
WO-2019165323-A1	Alcoholic beverages produced from individual components	20180223

PMID	Publication Date	Title	Journal
22438014	20120401	Isolation and identification of host cues from mango, Mangifera indica, that attract gravid female oriental fruit fly, Bactrocera dorsalis	Journal of chemical ecology
19830306	20091107	The acyl nitroso Diels-Alder (ANDA) reaction of sorbate derivatives: an X-ray and 15N NMR study with an application to amino-acid synthesis	Organic & biomolecular chemistry
19719089	20091001	Synthesis of the fully glycosylated cyclohexenone core of lomaiviticin A	Organic letters
19571426	20090701	Crystallographic evidence for cyclopropane ring formation in isotwistenes obtained by thermal cascade reactions of cyclopentadienone with acyclic conjugated dienes	Chemical & pharmaceutical bulletin
17869511	20071101	Quantitative structure-activity relationship studies for prediction of antimicrobial activity of synthesized 2,4-hexadienoic acid derivatives	Bioorganic & medicinal chemistry letters

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Complexity:	145
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	2
Exact Mass:	140.083729621
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	140.083729621
Rotatable Bond Count:	4
Topological Polar Surface Area:	26.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9