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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:03:29 UTC
Update Date2021-10-13 07:15:24 UTC
HMDB IDHMDB0038720
Secondary Accession Numbers
  • HMDB38720
Metabolite Identification
Common 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.
Structure
Data?1563863246
Synonyms
ValueSource
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
Chemical FormulaC19H30O5
Average Molecular Weight338.4385
Monoisotopic Molecular Weight338.20932407
IUPAC Namedodecyl 3,4,5-trihydroxybenzoate
Traditional Namedodecyl gallate
CAS Registry Number1166-52-5
SMILES
CCCCCCCCCCCCOC(=O)C1=CC(O)=C(O)C(O)=C1
InChI Identifier
InChI=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
Chemical Taxonomy
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

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point96 - 97 °CNot Available
Boiling Point521.00 to 522.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0.14 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.365 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.036 g/LALOGPS
logP10(5.75) g/LALOGPS
logP10(5.95) g/LChemAxon
logS10(-4) g/LALOGPS
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
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+184.82431661259
DarkChem[M-H]-184.28931661259

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dodecyl gallate,1TMS,#1CCCCCCCCCCCCOC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C12859.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
Dodecyl gallate,1TMS,#2CCCCCCCCCCCCOC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C12831.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
Dodecyl gallate,2TMS,#1CCCCCCCCCCCCOC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C12845.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Dodecyl gallate,2TMS,#2CCCCCCCCCCCCOC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C12811.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
Dodecyl gallate,3TMS,#1CCCCCCCCCCCCOC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C12847.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
Dodecyl gallate,1TBDMS,#1CCCCCCCCCCCCOC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C13127.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
Dodecyl gallate,1TBDMS,#2CCCCCCCCCCCCOC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C13099.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
Dodecyl gallate,2TBDMS,#1CCCCCCCCCCCCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C13360.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Dodecyl gallate,2TBDMS,#2CCCCCCCCCCCCOC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C13339.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
Dodecyl gallate,3TBDMS,#1CCCCCCCCCCCCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C13599.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dodecyl gallate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-1900000000-9013bee22d2a1fdc9d3f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dodecyl gallate GC-MS (3 TMS) - 70eV, Positivesplash10-014i-3509030000-cb7cdef137b66db314a22017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dodecyl gallate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-00di-7900000000-0334d0ae657fe79685772014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Dodecyl gallate 90V, Negative-QTOFsplash10-00bl-1900000000-c75b103603964ff92d162021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dodecyl gallate 45V, Negative-QTOFsplash10-00n0-0902000000-9eb3ea566e2af2d8f02e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dodecyl gallate 30V, Negative-QTOFsplash10-000i-0109000000-1a8b29cb1a5b44dc668d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dodecyl gallate 60V, Negative-QTOFsplash10-004i-1900000000-21a606b5cf7421bf55b42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dodecyl gallate 75V, Negative-QTOFsplash10-004u-1900000000-8ddf1c337724ccbd2e8f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dodecyl gallate 15V, Negative-QTOFsplash10-000i-0009000000-a8b8ed9c0d32ae5fc67d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dodecyl gallate 20V, Positive-QTOFsplash10-0kor-2900000000-0ad35223844ad4951a9b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dodecyl gallate 10V, Positive-QTOFsplash10-00di-1900000000-d2726bca801f8d80a5bb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dodecyl gallate 40V, Positive-QTOFsplash10-0a4i-7900000000-0fbf82065c40043f0a762021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl gallate 10V, Positive-QTOFsplash10-000i-0809000000-a3a58dc1d8786e45ce7e2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl gallate 20V, Positive-QTOFsplash10-0gb9-2901000000-a342311eb37e141f86c32016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl gallate 40V, Positive-QTOFsplash10-0ufu-6900000000-e12d41892d4cb94b7a6f2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl gallate 10V, Negative-QTOFsplash10-000i-0509000000-687996dac262778816892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl gallate 20V, Negative-QTOFsplash10-014i-0901000000-bc406fe60c5bff1a949c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl gallate 40V, Negative-QTOFsplash10-0fvi-1900000000-05609974eb3171d1882e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl gallate 10V, Positive-QTOFsplash10-000i-0609000000-bf01634fdf350b9483612021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl gallate 20V, Positive-QTOFsplash10-0w2i-4943000000-736a1e240f148fe126302021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl gallate 40V, Positive-QTOFsplash10-0zfu-9700000000-67a08a377c74810122f12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl gallate 10V, Negative-QTOFsplash10-000i-0109000000-11f811352a9955dfb08a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl gallate 20V, Negative-QTOFsplash10-000i-0609000000-2a9cb72c4e25b2273e502021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl gallate 40V, Negative-QTOFsplash10-004i-3900000000-f2a5f958df648a8596e22021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018128
KNApSAcK IDNot Available
Chemspider ID13777
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDodecyl gallate
METLIN IDNot Available
PubChem Compound14425
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1254561
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .