Ethoxy ethene (YMDB01335)

Identification

YMDB ID

YMDB01335

Name

Ethoxy ethene

Species

Saccharomyces cerevisiae

Strain

Brewer's yeast

Description

Ethoxy ethene belongs to the class of organic compounds known as organooxygen compounds. These are organic compounds containing a bond between a carbon atom and an oxygen atom. Ethoxy ethene is an extremely weak basic (essentially neutral) compound (based on its pKa). Ethoxy ethene may be a unique S. cerevisiae (yeast) metabolite.

Structure

MOL SDF PDB SMILES InChI

Synonyms

1-Ethoxyethene
1-Ethoxyethylene
Ethene, ethoxy
Ether, ethyl vinyl
Ether, vinyl ethyl
Ethoxyethene
Ethoxyethylene
Ethyl ethenyl ether
Ethyl vinyl ether
Ethylene
Ethyloxyethene
EVE
Vinamar
Vinyl Ethyl ether
Vinyl ethyl ether, inhibited
Ethoxy-ethene

CAS number

109-92-2

Weight

Average: 72.1057
Monoisotopic: 72.057514878

InChI Key

FJKIXWOMBXYWOQ-UHFFFAOYSA-N

InChI

InChI=1S/C4H8O/c1-3-5-4-2/h3H,1,4H2,2H3

IUPAC Name

ethoxyethene

Traditional IUPAC Name

ethyl vinyl ether

Chemical Formula

C₄H₈O

SMILES

CCOC=C

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organooxygen compounds. These are organic compounds containing a bond between a carbon atom and an oxygen atom.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Not Available

Direct Parent

Organooxygen compounds

Alternative Parents

Hydrocarbon derivatives

Substituents

Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Liquid

Charge

Melting point

-115.8 °C

Experimental Properties

Property	Value	Reference
Water Solubility	10 mg/mL at 37 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]	PhysProp
LogP	1.04 [HANSCH,C ET AL. (1995)]	PhysProp

Predicted Properties

Property	Value	Source
Water Solubility	12.4 g/L	ALOGPS
logP	1.19	ALOGPS
logP	0.99	ChemAxon
logS	-0.76	ALOGPS
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	21.45 m³·mol⁻¹	ChemAxon
Polarizability	8.43 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations

extracellular

Organoleptic Properties

Not Available

SMPDB Pathways

Not Available

KEGG Pathways

Cysteine and methionine metabolism

ec00270

SMPDB Reactions

Not Available

KEGG Reactions

Not Available

Concentrations

Intracellular Concentrations

Not Available

Extracellular Concentrations

Not Available

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00b9-9000000000-a2b1ef1f9b29cceeac76	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9000000000-f076e002f48bd847fe40	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-933d034330b6a1242763	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004j-9000000000-07036ddd79ed1f8d6cc4	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-98b7b4caf43d17522512	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-5653a0fc4149e68d803e	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-abf2b5737bb590e60a05	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer

References

References:

Tsakiris, A., Koutinas, A. A., Psarianos, C., Kourkoutas, Y., Bekatorou, A. (2010). "A new process for wine production by penetration of yeast in uncrushed frozen grapes." Appl Biochem Biotechnol 162:1109-1121.20151225

Synthesis Reference:

Not Available

External Links:

Resource	Link
CHEBI ID	18153
HMDB ID	Not Available
Pubchem Compound ID	8023
Kegg ID	C06547
ChemSpider ID	7732
FOODB ID	Not Available
Wikipedia ID	Not Available
BioCyc ID	Not Available

Structure for #<Compound:0xa4ca1724>