Showing Compound Polyvinyl acetate (FDB010112)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:58 UTC

Update date

2018-05-28 23:26:56 UTC

Primary ID

FDB010112

Secondary Accession Numbers

FDB003232

Chemical Information

FooDB Name

Polyvinyl acetate

Description

Ethenyl acetate, also known as 1-acetoxyethylene or vinyl ethanoate, belongs to the class of organic compounds known as enol esters. These are ester derivatives of enols. They have the general formula RC=COC(=O)R' where R, R' = H or organyl group. Ethenyl acetate is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Based on a literature review very few articles have been published on Ethenyl acetate.

CAS Number

108-05-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Search:

Synonym	Source
1-Acetoxyethylene	ChEBI
Acetate ethenyl ester	Generator
Acetate vinyl ester	Generator
Acetic acid ethenyl ester	ChEBI
Acetic acid vinyl ester	ChEBI
Acetoxyethene	ChEBI
CH3CO2CH=ch2	HMDB
Essigsaeurevinylester	ChEBI
Ethenyl acetate	biospider
Ethenyl acetate, 9ci	HMDB

Showing 1 to 10 of 28 entries

Predicted Properties

Property	Value	Source
Water Solubility	65.3 g/L	ALOGPS
logP	0.83	ALOGPS
logP	0.43	ChemAxon
logS	-0.12	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	21.1 m³·mol⁻¹	ChemAxon
Polarizability	8.57 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C4H6O2

IUPAC name

ethenyl acetate

InChI Identifier

InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3

InChI Key

XTXRWKRVRITETP-UHFFFAOYSA-N

Isomeric SMILES

CC(=O)OC=C

Average Molecular Weight

86.0892

Monoisotopic Molecular Weight

86.036779436

Classification

Description

Belongs to the class of organic compounds known as enol esters. These are ester derivatives of enols. They have the general formula RC=COC(=O)R' where R, R' = H or organyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Enol esters

Alternative Parents

Substituents

Enol ester
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

acetate ester (CHEBI:46916 )

Ontology

Ingestion

Source:

Environmental:

Tobacco smoke

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Environmental role:

Industrial application:

Food and nutrition

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0006-9000000000-56392ad33ca543d33d88	2014-09-20	View Spectrum
GC-MS	Ethenyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-822a98d017022e0d3838	Spectrum
GC-MS	Ethenyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-822a98d017022e0d3838	Spectrum
Predicted GC-MS	Ethenyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004l-9000000000-efacbe718d07a50f11e2	Spectrum
Predicted GC-MS	Ethenyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9000000000-d776c53a3326ee70036f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000j-9000000000-4f9f09bebb037ead2596	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-4857aaa8b1d954975761	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-78aa34f58b412b0f8a68	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000l-9000000000-319f0beb68805dd151ce	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-3f182f981ecef4fccacd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052u-9000000000-55c887457fca16fe9537	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-8dffcb2ec574f759bccc	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0007-9000000000-9db6245185c535efb6f9	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-65cd2a9c556e657f8c10	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-98a0bebf5c7f9fa794e2	2021-09-25	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

32028

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31209

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

3099

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Polyvinyl acetate (FDB010112)

Structure for FDB010112 (Polyvinyl acetate)