Record Information
Version1.0
Creation date2010-04-08 22:09:37 UTC
Update date2015-07-20 22:40:03 UTC
Primary IDFDB011399
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl cellulose
DescriptionEthyl cellulose 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. Based on a literature review very few articles have been published on Ethyl cellulose.
CAS Number9004-57-3
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility17.8 g/LALOGPS
logP0.16ALOGPS
logP-0.42ChemAxon
logS-1.4ALOGPS
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
Chemical FormulaC20H38O11
IUPAC name2-{[4,5-diethoxy-2-(ethoxymethyl)-6-methoxyoxan-3-yl]oxy}-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
InChI IdentifierInChI=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
Isomeric SMILESCCOCC1OC(OC)C(OCC)C(OCC)C1OC1OC(CO)C(OC)C(O)C1O
Average Molecular Weight454.5091
Monoisotopic Molecular Weight454.241412058
Classification
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

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSEthyl cellulose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ab9-5203900000-1640b2022a61d8638d93Spectrum
Predicted GC-MSEthyl cellulose, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-056r-1310009000-fb1783ecfe053a1f108eSpectrum
Predicted GC-MSEthyl cellulose, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0090700000-ab88173b6401f35479ab2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fb9-1190000000-1493c6c33ae0209e39892016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-003s-2290000000-5b3f55bc2849ac20b7e32016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ufr-1341900000-2ddef2dd62dad101199e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-057j-5890400000-11aba1de048058babaed2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-9780000000-bb010c354aaa0b90d4442016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0010900000-966076506245a7c2ff2c2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-1353900000-0b038cc483a0426d1bf72021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9213000000-770457cab83ba694b74e2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-48fdcaddfc629c9224422021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-4205900000-aff1c9869b349a755bba2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5a-8962100000-3f760232d0d28b4431872021-09-25View Spectrum
NMRNot Available
ChemSpider ID21242876
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID24832091
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33370
CRC / DFC (Dictionary of Food Compounds) IDBVM46-Z:GNY50-D
EAFUS ID1161
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDEthyl_cellulose
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference