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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 23:55:44 UTC
Update Date2023-02-21 17:26:39 UTC
HMDB IDHMDB0038604
Secondary Accession Numbers
  • HMDB38604
Metabolite Identification
Common NameAmyl salicylate
DescriptionAmyl salicylate belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group. Amyl salicylate is a sweet, azalea, and chocolate tasting compound. Based on a literature review very few articles have been published on Amyl salicylate.
Structure
Data?1677000399
Synonyms
ValueSource
Amyl salicylic acidGenerator
2-Hydroxybenzoic acid, pentyl esterHMDB
Benzoic acid, 2-hydroxy-, pentyl esterHMDB
N-Amyl salicylateHMDB
Pentyl 2-hydroxybenzoateHMDB
Pentyl salicylateHMDB
Salicylic acid, amyl esterHMDB
Salicylic acid, pentyl esterHMDB
Pentyl 2-hydroxybenzoic acidGenerator
Chemical FormulaC12H16O3
Average Molecular Weight208.2536
Monoisotopic Molecular Weight208.109944378
IUPAC Namepentyl 2-hydroxybenzoate
Traditional Namepentyl 2-hydroxybenzoate
CAS Registry Number2050-08-0
SMILES
CCCCCOC(=O)C1=CC=CC=C1O
InChI Identifier
InChI=1S/C12H16O3/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h4-5,7-8,13H,2-3,6,9H2,1H3
InChI KeyRANVDUNFZBMTBK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct Parento-Hydroxybenzoic acid esters
Alternative Parents
Substituents
  • O-hydroxybenzoic acid ester
  • Salicylic acid or derivatives
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Vinylogous acid
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point268.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility5 mg/L @ 20 °C (exp)The Good Scents Company Information System
LogP4.561 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.21 g/LALOGPS
logP4.26ALOGPS
logP4.09ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)9.72ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity58.54 m³·mol⁻¹ChemAxon
Polarizability23.39 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+147.32131661259
DarkChem[M-H]-145.39231661259
DeepCCS[M+H]+152.47530932474
DeepCCS[M-H]-148.87430932474
DeepCCS[M-2H]-185.83430932474
DeepCCS[M+Na]+161.39230932474
AllCCS[M+H]+148.232859911
AllCCS[M+H-H2O]+144.432859911
AllCCS[M+NH4]+151.732859911
AllCCS[M+Na]+152.732859911
AllCCS[M-H]-150.632859911
AllCCS[M+Na-2H]-151.332859911
AllCCS[M+HCOO]-152.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Amyl salicylateCCCCCOC(=O)C1=CC=CC=C1O2287.4Standard polar33892256
Amyl salicylateCCCCCOC(=O)C1=CC=CC=C1O1605.8Standard non polar33892256
Amyl salicylateCCCCCOC(=O)C1=CC=CC=C1O1613.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Amyl salicylate,1TMS,isomer #1CCCCCOC(=O)C1=CC=CC=C1O[Si](C)(C)C1746.4Semi standard non polar33892256
Amyl salicylate,1TBDMS,isomer #1CCCCCOC(=O)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C1968.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Amyl salicylate EI-B (Non-derivatized)splash10-00di-3900000000-94088473a822420e5d552017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Amyl salicylate EI-B (Non-derivatized)splash10-00di-5900000000-88d42e919ce3ddaf593c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Amyl salicylate EI-B (Non-derivatized)splash10-00di-3900000000-94088473a822420e5d552018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Amyl salicylate EI-B (Non-derivatized)splash10-00di-5900000000-88d42e919ce3ddaf593c2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amyl salicylate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-5900000000-823a66674a48d253ed572017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amyl salicylate GC-MS (1 TMS) - 70eV, Positivesplash10-0006-5900000000-33d2b1896a365588ad222017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amyl salicylate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amyl salicylate 10V, Positive-QTOFsplash10-0ab9-3390000000-16a4501a287af6526fbb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amyl salicylate 20V, Positive-QTOFsplash10-00di-9410000000-b1ecc556cd46b1ae0d722017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amyl salicylate 40V, Positive-QTOFsplash10-0fkc-9100000000-c7dd515aa0b4b10f9b622017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amyl salicylate 10V, Negative-QTOFsplash10-0a4i-3390000000-3fc0d7bce7ea7261a8912017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amyl salicylate 20V, Negative-QTOFsplash10-000f-9830000000-2b5613ccbe75bc35cf832017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amyl salicylate 40V, Negative-QTOFsplash10-0006-9100000000-bccef46c0a6addb557912017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amyl salicylate 10V, Negative-QTOFsplash10-0a4i-1190000000-deb65283d2058895d14b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amyl salicylate 20V, Negative-QTOFsplash10-0006-9200000000-f836dfca9ffbcdaae82c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amyl salicylate 40V, Negative-QTOFsplash10-0006-9000000000-27721a39ab172e66a1bc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amyl salicylate 10V, Positive-QTOFsplash10-05fr-1940000000-28d9c0c19a6a92f6aed62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amyl salicylate 20V, Positive-QTOFsplash10-00di-4900000000-40a0455a04d377b4e0232021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amyl salicylate 40V, Positive-QTOFsplash10-00r6-9200000000-4746f1a71dde53191c872021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017995
KNApSAcK IDNot Available
Chemspider ID15465
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16299
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1012551
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.. .