Record Information
Version1.0
Creation date2010-04-08 22:09:37 UTC
Update date2018-05-28 23:30:17 UTC
Primary IDFDB011405
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameOctyl gallate
DescriptionOctyl gallate, also known as octyl gallic acid, belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. Based on a literature review a significant number of articles have been published on Octyl gallate.
CAS Number1034-01-1
Structure
Thumb
Synonyms
SynonymSource
Gallic acid octyl esterChEBI
N-Octyl gallateChEBI
Gallate octyl esterGenerator
N-Octyl gallic acidGenerator
Octyl gallic acidGenerator
3,4,5-Trihydroxybenzoic acid octyl esterMeSH
Octyl gallate dihydrateMeSH
Benzoic acid, 3,4,5-trihydroxy-, octyl esterHMDB
e311HMDB
GA 8HMDB
Gallic acid, octyl esterHMDB
N-Octyl ester OF 3,4,5-trihydroxybenzoic acidHMDB
N-OctylgallateHMDB
Octyl 3,4,5-trihydroxybenzoateHMDB
OctylgallateHMDB
Oktylester kyseliny galloveHMDB
Progallin OHMDB
Stabilizer ga 8HMDB
E311db_source
GA 8 (VAN)biospider
n-Octyl ester of 3,4,5-trihydroxybenzoic acidbiospider
N-octyl gallatebiospider
N-octylgallatebiospider
Octyl gallatedb_source
Progallin obiospider
Stabilizer GA 8biospider
Predicted Properties
PropertyValueSource
Water Solubility0.26 g/LALOGPS
logP4.1ALOGPS
logP4.17ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)8.11ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity76.3 m³·mol⁻¹ChemAxon
Polarizability31.8 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H22O5
IUPAC nameoctyl 3,4,5-trihydroxybenzoate
InChI IdentifierInChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
InChI KeyNRPKURNSADTHLJ-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCOC(=O)C1=CC(O)=C(O)C(O)=C1
Average Molecular Weight282.3322
Monoisotopic Molecular Weight282.146723814
Classification
Description Belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentGalloyl esters
Alternative Parents
Substituents
  • Galloyl ester
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • Benzoate ester
  • Benzenetriol
  • Pyrogallol derivative
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Polyol
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 63.81%; H 7.85%; O 28.33%DFC
Melting PointMp 94-95°DFC
Boiling PointNot Available
Experimental Water Solubility0.036 mg/mL at 20 oCBEILSTEIN
Experimental logP3.66HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSOctyl gallate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udi-4900000000-878a0a7a4a67ed06c0ffSpectrum
Predicted GC-MSOctyl gallate, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01c0-5209400000-3d5229f775270bdd8868Spectrum
Predicted GC-MSOctyl gallate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSOctyl gallate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-019r-0920000000-dd0646e49d169d2d39a4Spectrum
MS/MSLC-MS/MS Spectrum - 90V, Negativesplash10-020c-2900000000-2dfd6a3290e77879474eSpectrum
MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-017i-0920000000-b750c5426d2367f6bfdaSpectrum
MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-001i-0190000000-eb4afbede645135b7663Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-004i-1900000000-34fdedc0e3ae08ef6c4cSpectrum
MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-004u-1900000000-41eaaa406b8a3f84606bSpectrum
MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-001i-0090000000-6eb2ef731eb900efa48aSpectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0a59-9500000000-25e3c2fbd78d072d820bSpectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-00di-1900000000-f97f06cdbe5ca99b4baeSpectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0pdi-3900000000-169a117fdd40fbb3f66bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0790000000-1a568cbe925ce46780bcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ik9-2910000000-32a6f3e83cb258626b0aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kbf-9600000000-c74166cded4e492c3e24Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0590000000-150fabd6eb0d5e81d0b9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-016r-0910000000-652ef7ed882c584e3879Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fvi-1900000000-0a04645a38fadbbab692Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0290000000-c333499f784512ab5549Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fw9-0930000000-d3463202c650e369f74dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00vi-5900000000-e9a5b02eb650d4f7a67cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0590000000-18e43656b88b6abb544eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-3950000000-cb1f00495f16a31abcb0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-8900000000-38f3d1a994ec952bab6aSpectrum
NMRNot Available
ChemSpider ID55194
ChEMBL IDCHEMBL277346
KEGG Compound IDNot Available
Pubchem Compound ID61253
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33375
CRC / DFC (Dictionary of Food Compounds) IDBFL35-I:GOC52-G
EAFUS ID2792
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 IDOctyl_gallate
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