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Showing Compound Methyl cellulose (FDB001184)

Record Information
Version1.0
Creation date2010-04-08 22:04:52 UTC
Update date2015-07-20 21:38:33 UTC
Primary IDFDB001184
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl cellulose
DescriptionStabiliser, thickener and emulsifier for foodstuffs Different kinds of methyl cellulose can be prepared depending on the number of hydroxyl groups substituted. Cellulose is a polymer consisting of numerous linked glucose molecules, each of which exposes three hydroxyl groups. The Degree of Substitution (DS) of a given form of methyl cellulose is defined as the average number of substituted hydroxyl groups per glucose. The theoretical maximum is thus a DS of 3.0, however more typical values are 1.3?2.6.; Methyl cellulose (or methylcellulose) is a chemical compound derived from cellulose. It is a hydrophilic white powder in pure form and dissolves in cold (but not in hot) water, forming a clear viscous solution or gel. It is sold under a variety of trade names and is used as a thickener and emulsifier in various food and cosmetic products, and also as a treatment of constipation. Like cellulose, it is not digestible, not toxic, and not allergenic.
CAS Number9004-67-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility3.03 g/LALOGPS
logP0.15ALOGPS
logP0.44ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area101.53 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity106.35 m³·mol⁻¹ChemAxon
Polarizability47.76 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H38O11
IUPAC name(6S)-3,4,5-trimethoxy-2-(methoxymethyl)-6-{[(3R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxy}oxane
InChI IdentifierInChI=1S/C20H38O11/c1-21-9-11-13(23-3)15(24-4)18(27-7)20(30-11)31-14-12(10-22-2)29-19(28-8)17(26-6)16(14)25-5/h11-20H,9-10H2,1-8H3/t11?,12?,13?,14-,15?,16?,17?,18?,19?,20+/m1/s1
InChI KeyYLGXILFCIXHCMC-JHGZEJCSSA-N
Isomeric SMILESCOCC1O[C@@H](O[C@@H]2C(COC)OC(OC)C(OC)C2OC)C(OC)C(OC)C1OC
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
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Acetal
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSMethyl cellulose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-1614900000-0286c2f0fa8dbf8bce21Spectrum
Predicted GC-MSMethyl cellulose, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-059i-0090600000-f8780a8e532e35c16f5d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-1190100000-307c6f2763eef187dd122017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-059b-5690000000-a0f998789de3da13094d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uki-0150900000-e72794ccda3591b7333b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-1292200000-b200364e52accea083542017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-6981100000-3dba7080973c81b4e64b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1008900000-ce4647e7b2353d218ee52021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0kmi-5253900000-5c8aae5520986f864f912021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9643100000-f4e26fa1750d619731f22021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000900000-7f82eb4547f4c9c3946f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-059i-2294700000-85f764d74340ab7a3a3e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kr-7946000000-eda15ba9fe6a25fc13b12021-09-24View Spectrum
NMRNot Available
ChemSpider ID21241561
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID51063134
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29925
CRC / DFC (Dictionary of Food Compounds) IDBVM46-Z:BVM51-X
EAFUS ID588
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1032661
SuperScent IDNot Available
Wikipedia IDMethyl_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
Flavours
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference