ContaminantDB: ETHYL CELLULOSE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:03:50 UTC

Update Date

2016-11-09 01:09:34 UTC

Accession Number

CHEM005569

Identification

Common Name

ETHYL CELLULOSE

Class

Small Molecule

Description

Ethyl cellulose is a stabiliser and thickener for foods. Diluent in food marking inks. Indirect additive arising by migration from paper/paperboard packaging Ethyl cellulose is a derivative of cellulose in which some of the hydroxyl groups on the repeating glucose units are converted into ethyl ether groups. The number of ethyl groups can vary depending on the manufacture.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ampacet e/c	HMDB
Aquacoat	HMDB, MeSH
Aquacoat ecd 30	HMDB
Aquacoat ecd 30FMC	HMDB
Cellulose ethyl	HMDB
Cellulose ethyl ether	HMDB
Cellulose ethylate	HMDB
Cellulose, ethyl ester	HMDB
Cellulose, ethyl ether	HMDB
Cellulose, triethyl ether	HMDB
ET 100 (cellulose derivative)	HMDB
Ethocel	HMDB
Ethocel 150	HMDB
Ethocel 890	HMDB
Ethocel e50	HMDB
Ethocel e7	HMDB
Ethocel med	HMDB
Ethocel N10	HMDB
Ethocel N200	HMDB
Ethocel N7	HMDB
Ethocel STD	HMDB
Ethylcellulose	HMDB
ETS	HMDB
Ets (polysaccharide)	HMDB
g 200 (Polysaccharide)	HMDB
g 50 (Polysaccharide)	HMDB
Nixon e/c	HMDB
SPT 50 CPS	HMDB
SPT 50CPS	HMDB
Surelease	HMDB, MeSH
T 100 (Polysaccharide)	HMDB
Triethyl cellulose	HMDB
Ethocel 7cp	MeSH
Ethyl cellulose	MeSH
Ethyl-cellulose	MeSH
Ethylcelluloses	MeSH

Chemical Formula

C₂₀H₃₈O₁₁

Average Molecular Mass

454.509 g/mol

Monoisotopic Mass

454.241 g/mol

CAS Registry Number

9004-57-3

IUPAC Name

2-{[4,5-diethoxy-2-(ethoxymethyl)-6-methoxyoxan-3-yl]oxy}-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol

Traditional Name

2-{[4,5-diethoxy-2-(ethoxymethyl)-6-methoxyoxan-3-yl]oxy}-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol

SMILES

CCOCC1OC(OC)C(OCC)C(OCC)C1OC1OC(CO)C(OC)C(O)C1O

InChI Identifier

InChI=1S/C20H38O11/c1-6-26-10-12-16(17(27-7-2)18(28-8-3)20(25-5)30-12)31-19-14(23)13(22)15(24-4)11(9-21)29-19/h11-23H,6-10H2,1-5H3

InChI Key

ZZSNKZQZMQGXPY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Disaccharide
Oxane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	17.8 g/L	ALOGPS
logP	0.16	ALOGPS
logP	-0.42	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	12.27	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	134.53 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	106.34 m³·mol⁻¹	ChemAxon
Polarizability	48.29 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-5203900000-1640b2022a61d8638d93	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-056r-1310009000-fb1783ecfe053a1f108e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-0090700000-ab88173b6401f35479ab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fb9-1190000000-1493c6c33ae0209e3989	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-003s-2290000000-5b3f55bc2849ac20b7e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ufr-1341900000-2ddef2dd62dad101199e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-057j-5890400000-11aba1de048058babaed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0005-9780000000-bb010c354aaa0b90d444	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0010900000-966076506245a7c2ff2c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-1353900000-0b038cc483a0426d1bf7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-9213000000-770457cab83ba694b74e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000900000-48fdcaddfc629c922442	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zfr-4205900000-aff1c9869b349a755bba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a5a-8962100000-3f760232d0d28b443187	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0033370

FooDB ID

FDB011399

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

ETHYL CELLULOSE (CHEM005569)

Structure for CHEM005569: ETHYL CELLULOSE