Record Information
Version1.0
Creation date2010-04-08 22:04:51 UTC
Update date2015-07-20 21:38:03 UTC
Primary IDFDB001132
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSucrose octaacetate
DescriptionFlavouring ingredient, alcohol denaturant
CAS Number126-14-7
Structure
Thumb
Synonyms
SynonymSource
[3,4-Bis(acetyloxy)-5-[(acetyloxy)methyl]-5-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl acetic acidGenerator
D-(+)-Sucrose octaacetateHMDB
FEMA 3038HMDB
Octaacetyl sucroseHMDB
OctaacetylsucroseHMDB
Saccharose octaacetateHMDB
SOAHMDB
Sucrose, octaacetateHMDB
Sucrose octa acetateMeSH
Sucrose octaacetateMeSH
Sucrose octaacetate, ((alpha-D)-fructofuranosyl)-isomerMeSH
Predicted Properties
PropertyValueSource
Water Solubility0.28 g/LALOGPS
logP1.06ALOGPS
logP-1ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area238.09 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity141.99 m³·mol⁻¹ChemAxon
Polarizability63.42 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC28H38O19
IUPAC name[3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]-2-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl acetate
InChI IdentifierInChI=1S/C28H38O19/c1-12(29)37-9-20-22(40-15(4)32)24(42-17(6)34)25(43-18(7)35)27(45-20)47-28(11-39-14(3)31)26(44-19(8)36)23(41-16(5)33)21(46-28)10-38-13(2)30/h20-27H,9-11H2,1-8H3
InChI KeyZIJKGAXBCRWEOL-UHFFFAOYSA-N
Isomeric SMILESCC(=O)OCC1OC(COC(C)=O)(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O
Average Molecular Weight678.5899
Monoisotopic Molecular Weight678.200729034
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
  • C-glycosyl compound
  • Ketal
  • Oxane
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Acetal
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 49.56%; H 5.64%; O 44.80%DFC
Melting PointMp 84° (69°)DFC
Boiling PointNot Available
Experimental Water Solubility0.91 mg/mLMERCK INDEX (1996)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D +59.6 (CHCl3)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-0001009000-c4144ca7fc92e8fc5138View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000b-0049000000-450386eacd78bc238cf6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4s-0049000000-08a76318f1cd77011adfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052r-4079000000-eef17d0a50f051689354View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0571-5019004000-f89cf0adfb0f895ce9b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4s-8069201000-88d2fff078bf6e235a18View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9015000000-97cf1b3c501534cec0e9View in MoNA
ChemSpider ID190652
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID219904
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29893
CRC / DFC (Dictionary of Food Compounds) IDBTP29-X:BTP32-T
EAFUS ID3567
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1034761
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
Flavours
FlavorCitations
odorless
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter
  1. Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference