Record Information
Version1.0
Creation date2010-04-08 22:13:31 UTC
Update date2018-05-29 01:35:03 UTC
Primary IDFDB018128
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDodecyl gallate
DescriptionDodecyl gallate 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. Dodecyl gallate is an odorless tasting compound. Based on a literature review a significant number of articles have been published on Dodecyl gallate.
CAS Number1166-52-5
Structure
Thumb
Synonyms
SynonymSource
Dodecyl gallic acidGenerator
e312ChEMBL, HMDB
N-DodecylgallateChEMBL, HMDB
Dodecyl 3ChEMBL, HMDB
45-TrihydroxybenzoateChEMBL, HMDB
N-Dodecylgallic acidGenerator, HMDB
45-Trihydroxybenzoic acidGenerator, HMDB
3,4,5-Trihydroxybenzoic acid, dodecyl esterHMDB
Antioxidant e 312HMDB, MeSH
Antioxidant e-312HMDB, MeSH
Benzoic acid, 3,4,5-trihydroxy-, dodecyl esterHMDB
Dodecyl 3,4,5-trihydroxybenzoateHMDB
Dodecyl-3,4,5-trihydroxybenzoateHMDB
Dodecylester kyseliny galloveHMDB
e 312 AntioxidantHMDB, MeSH
e-312 AntioxidantHMDB, MeSH
Gallic acid lauryl esterHMDB
Gallic acid, dodecyl esterHMDB
Gallic acid, dodecyl ester (8ci)HMDB
Gallic acid, lauryl esterHMDB
Lauryl 3,4,5-trihydroxybenzoateHMDB
Lauryl gallateHMDB, MeSH
N-Dodecyl gallateHMDB
Nipagallin laHMDB
Progallin laHMDB
Dodecyl 3,4,5-trihydroxybenzoic acidGenerator
Dodecyl gallateMeSH
5-Trihydroxybenzoic acidGenerator
antioxidant E 312biospider
antioxidant E-312biospider
E 312 antioxidantbiospider
E-312 antioxidantbiospider
E312db_source
Gallic acid, dodecyl ester (8CI)biospider
N-dodecyl gallatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.036 g/LALOGPS
logP5.75ALOGPS
logP5.95ChemAxon
logS-4ALOGPS
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 Count13ChemAxon
Refractivity94.71 m³·mol⁻¹ChemAxon
Polarizability40.34 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H30O5
IUPAC namedodecyl 3,4,5-trihydroxybenzoate
InChI IdentifierInChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3
InChI KeyRPWFJAMTCNSJKK-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCOC(=O)C1=CC(O)=C(O)C(O)=C1
Average Molecular Weight338.4385
Monoisotopic Molecular Weight338.20932407
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 DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 67.43%; H 8.93%; O 23.64%DFC
Melting PointMp 96-97°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
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
EI-MSMass Spectrum (Electron Ionization)splash10-00di-7900000000-0334d0ae657fe79685772014-09-20View Spectrum
Predicted GC-MSDodecyl gallate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udi-1900000000-9013bee22d2a1fdc9d3fSpectrum
Predicted GC-MSDodecyl gallate, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014i-3509030000-cb7cdef137b66db314a2Spectrum
Predicted GC-MSDodecyl gallate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - 90V, Negativesplash10-00bl-1900000000-c75b103603964ff92d162021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-00n0-0902000000-9eb3ea566e2af2d8f02e2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-000i-0109000000-1a8b29cb1a5b44dc668d2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-004i-1900000000-21a606b5cf7421bf55b42021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-004u-1900000000-8ddf1c337724ccbd2e8f2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-000i-0009000000-a8b8ed9c0d32ae5fc67d2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0kor-2900000000-0ad35223844ad4951a9b2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-00di-1900000000-d2726bca801f8d80a5bb2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-7900000000-0fbf82065c40043f0a762021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0809000000-a3a58dc1d8786e45ce7e2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gb9-2901000000-a342311eb37e141f86c32016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufu-6900000000-e12d41892d4cb94b7a6f2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0509000000-687996dac262778816892016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0901000000-bc406fe60c5bff1a949c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fvi-1900000000-05609974eb3171d1882e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0609000000-bf01634fdf350b9483612021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w2i-4943000000-736a1e240f148fe126302021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfu-9700000000-67a08a377c74810122f12021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0109000000-11f811352a9955dfb08a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0609000000-2a9cb72c4e25b2273e502021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-3900000000-f2a5f958df648a8596e22021-09-24View Spectrum
NMR
TypeDescriptionView
ChemSpider ID13777
ChEMBL IDCHEMBL16121
KEGG Compound IDNot Available
Pubchem Compound ID14425
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38720
CRC / DFC (Dictionary of Food Compounds) IDBFL35-I:LFZ78-V
EAFUS ID1080
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1254561
SuperScent IDNot Available
Wikipedia IDDodecyl_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
Flavours
FlavorCitations
odorless
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference