Record Information
Version1.0
Creation date2010-04-08 22:04:50 UTC
Update date2015-07-20 21:37:58 UTC
Primary IDFDB001127
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameStarch acetate
DescriptionStarch acetate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Based on a literature review a significant number of articles have been published on Starch acetate.
CAS Number9045-28-7
Structure
Thumb
Synonyms
SynonymSource
Starch acetic acidGenerator
[4,5-Bis(acetyloxy)-3,6-dihydroxyoxan-2-yl]methyl acetic acidGenerator
Starch acetatemanual
Starch, food, modified: starch acetatemanual
Predicted Properties
PropertyValueSource
Water Solubility89.1 g/LALOGPS
logP-0.75ALOGPS
logP-1.6ChemAxon
logS-0.54ALOGPS
pKa (Strongest Acidic)11.31ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area128.59 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity63.38 m³·mol⁻¹ChemAxon
Polarizability28.78 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H18O9
IUPAC name[4,5-bis(acetyloxy)-3,6-dihydroxyoxan-2-yl]methyl acetate
InChI IdentifierInChI=1S/C12H18O9/c1-5(13)18-4-8-9(16)10(19-6(2)14)11(12(17)21-8)20-7(3)15/h8-12,16-17H,4H2,1-3H3
InChI KeyLFSNZQYOCQSGEL-UHFFFAOYSA-N
Isomeric SMILESCC(=O)OCC1OC(O)C(OC(C)=O)C(OC(C)=O)C1O
Average Molecular Weight306.2659
Monoisotopic Molecular Weight306.095082174
Classification
Description Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTricarboxylic acids and derivatives
Direct ParentTricarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
  • Oxane
  • Monosaccharide
  • Secondary alcohol
  • Hemiacetal
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D +175 (CHCl3)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSStarch acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-3290000000-638d910cdfc2557ce567Spectrum
Predicted GC-MSStarch acetate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000f-9028200000-f321ddc04fda08f6b6f0Spectrum
Predicted GC-MSStarch acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05mk-1092000000-e2cc7a564ed82b9feef42017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052k-1190000000-962081eeee30e2aa606a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06sc-9580000000-b600be4a8b0c4b6929c02017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-8193000000-9ba852f395b077e870632017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9030000000-c84d3966e5d6568893742017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-42baaebd6c6f2b2292ba2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0098000000-9923ab36e44c406cec9a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05mt-0492000000-5a97da471de5d0d946152021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9810000000-7360dd6d2dc397308aba2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0pb9-1296000000-b6e57f8e641db8c82ca02021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9480000000-8f4a118cb4d76ae745482021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9010000000-79fcdfcef4ab15bcd76a2021-09-24View Spectrum
NMRNot Available
ChemSpider ID14078302
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID24832118
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29891
CRC / DFC (Dictionary of Food Compounds) IDBTN99-I:BTN96-F
EAFUS ID3533
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 IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
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