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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:05:11 UTC
Update Date2021-09-14 15:45:58 UTC
HMDB IDHMDB0033370
Secondary Accession Numbers
  • HMDB33370
Metabolite Identification
Common NameEthyl cellulose
DescriptionEthyl 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.
Structure
Data?1563862395
Synonyms
ValueSource
Ampacet e/cHMDB
AquacoatHMDB, MeSH
Aquacoat ecd 30HMDB
Aquacoat ecd 30FMCHMDB
Cellulose ethylHMDB
Cellulose ethyl etherHMDB
Cellulose ethylateHMDB
Cellulose, ethyl esterHMDB
Cellulose, ethyl etherHMDB
Cellulose, triethyl etherHMDB
ET 100 (cellulose derivative)HMDB
EthocelHMDB
Ethocel 150HMDB
Ethocel 890HMDB
Ethocel e50HMDB
Ethocel e7HMDB
Ethocel medHMDB
Ethocel N10HMDB
Ethocel N200HMDB
Ethocel N7HMDB
Ethocel STDHMDB
EthylcelluloseHMDB
ETSHMDB
Ets (polysaccharide)HMDB
g 200 (Polysaccharide)HMDB
g 50 (Polysaccharide)HMDB
Nixon e/cHMDB
SPT 50 CPSHMDB
SPT 50CPSHMDB
SureleaseHMDB, MeSH
T 100 (Polysaccharide)HMDB
Triethyl celluloseHMDB
Ethocel 7cpMeSH
Ethyl celluloseMeSH
Ethyl-celluloseMeSH
EthylcellulosesMeSH
Chemical FormulaC20H38O11
Average Molecular Weight454.5091
Monoisotopic Molecular Weight454.241412058
IUPAC Name2-{[4,5-diethoxy-2-(ethoxymethyl)-6-methoxyoxan-3-yl]oxy}-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
Traditional Name2-{[4,5-diethoxy-2-(ethoxymethyl)-6-methoxyoxan-3-yl]oxy}-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
CAS Registry Number9004-57-3
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 KeyZZSNKZQZMQGXPY-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-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 FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point151 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility5.9e-07 mg/mL at 25 °CNot Available
LogP5.50Not Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility17.8 g/LALOGPS
logP10(0.16) g/LALOGPS
logP10(-0.42) g/LChemAxon
logS10(-1.4) g/LALOGPS
pKa (Strongest Acidic)12.27ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area134.53 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity106.34 m³·mol⁻¹ChemAxon
Polarizability48.29 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+206.1831661259
DarkChem[M-H]-195.37131661259

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ethyl cellulose,1TMS,#1CCOCC1OC(OC)C(OCC)C(OCC)C1OC1OC(CO[Si](C)(C)C)C(OC)C(O)C1O2817.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Ethyl cellulose,1TMS,#2CCOCC1OC(OC)C(OCC)C(OCC)C1OC1OC(CO)C(OC)C(O[Si](C)(C)C)C1O2796.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
Ethyl cellulose,1TMS,#3CCOCC1OC(OC)C(OCC)C(OCC)C1OC1OC(CO)C(OC)C(O)C1O[Si](C)(C)C2792.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Ethyl cellulose,2TMS,#1CCOCC1OC(OC)C(OCC)C(OCC)C1OC1OC(CO[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C1O2716.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
Ethyl cellulose,2TMS,#2CCOCC1OC(OC)C(OCC)C(OCC)C1OC1OC(CO[Si](C)(C)C)C(OC)C(O)C1O[Si](C)(C)C2695.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
Ethyl cellulose,2TMS,#3CCOCC1OC(OC)C(OCC)C(OCC)C1OC1OC(CO)C(OC)C(O[Si](C)(C)C)C1O[Si](C)(C)C2703.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
Ethyl cellulose,3TMS,#1CCOCC1OC(OC)C(OCC)C(OCC)C1OC1OC(CO[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C1O[Si](C)(C)C2629.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
Ethyl cellulose,1TBDMS,#1CCOCC1OC(OC)C(OCC)C(OCC)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(OC)C(O)C1O3060.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
Ethyl cellulose,1TBDMS,#2CCOCC1OC(OC)C(OCC)C(OCC)C1OC1OC(CO)C(OC)C(O[Si](C)(C)C(C)(C)C)C1O3044.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
Ethyl cellulose,1TBDMS,#3CCOCC1OC(OC)C(OCC)C(OCC)C1OC1OC(CO)C(OC)C(O)C1O[Si](C)(C)C(C)(C)C3046.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
Ethyl cellulose,2TBDMS,#1CCOCC1OC(OC)C(OCC)C(OCC)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(OC)C(O[Si](C)(C)C(C)(C)C)C1O3203.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Ethyl cellulose,2TBDMS,#2CCOCC1OC(OC)C(OCC)C(OCC)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(OC)C(O)C1O[Si](C)(C)C(C)(C)C3193.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
Ethyl cellulose,2TBDMS,#3CCOCC1OC(OC)C(OCC)C(OCC)C1OC1OC(CO)C(OC)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3211.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
Ethyl cellulose,3TBDMS,#1CCOCC1OC(OC)C(OCC)C(OCC)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(OC)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3375.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011399
KNApSAcK IDNot Available
Chemspider ID21242876
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthyl cellulose
METLIN IDNot Available
PubChem Compound24832091
PDB IDNot Available
ChEBI ID168398
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1022431
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (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.. .