Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:31:24 UTC
Update Date2023-02-21 17:25:21 UTC
HMDB IDHMDB0036386
Secondary Accession Numbers
  • HMDB36386
Metabolite Identification
Common Name1-Phenylpropyl butyrate
Description1-Phenylpropyl butyrate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. 1-Phenylpropyl butyrate is an apricot, floral, and fruity tasting compound. Based on a literature review very few articles have been published on 1-Phenylpropyl butyrate.
Structure
Data?1677000321
Synonyms
ValueSource
1-Phenylpropyl butyric acidGenerator
1-Phenyl-1-propyl butyrateHMDB
1-Phenylpropyl butanoateHMDB
a-Ethylbenzyl butyrateHMDB
alpha-Ethylbenzyl butyrateHMDB
alpha-Phenylpropyl butyrateHMDB
Butanoic acid, 1-phenylpropyl esterHMDB
Butyric acid, alpha-ethylbenzyl esterHMDB
Ethyl phenyl carbinyl butyrateHMDB
FEMA 2424HMDB
1-Phenylpropyl butanoic acidGenerator
Chemical FormulaC13H18O2
Average Molecular Weight206.2808
Monoisotopic Molecular Weight206.13067982
IUPAC Name1-phenylpropyl butanoate
Traditional Name1-phenylpropyl butanoate
CAS Registry Number10031-86-4
SMILES
CCCC(=O)OC(CC)C1=CC=CC=C1
InChI Identifier
InChI=1S/C13H18O2/c1-3-8-13(14)15-12(4-2)11-9-6-5-7-10-11/h5-7,9-10,12H,3-4,8H2,1-2H3
InChI KeySNUDRKNHOSAKGS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyloxycarbonyls
Direct ParentBenzyloxycarbonyls
Alternative Parents
Substituents
  • Benzyloxycarbonyl
  • Phenylpropane
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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 Point282.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility16.47 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.880 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.035 g/LALOGPS
logP3.81ALOGPS
logP3.73ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity60.2 m³·mol⁻¹ChemAxon
Polarizability23.91 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+149.1131661259
DarkChem[M-H]-146.2531661259
DeepCCS[M+H]+145.72930932474
DeepCCS[M-H]-143.21930932474
DeepCCS[M-2H]-178.85930932474
DeepCCS[M+Na]+154.39730932474
AllCCS[M+H]+149.932859911
AllCCS[M+H-H2O]+145.932859911
AllCCS[M+NH4]+153.532859911
AllCCS[M+Na]+154.632859911
AllCCS[M-H]-152.332859911
AllCCS[M+Na-2H]-153.132859911
AllCCS[M+HCOO]-154.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Phenylpropyl butyrateCCCC(=O)OC(CC)C1=CC=CC=C11917.0Standard polar33892256
1-Phenylpropyl butyrateCCCC(=O)OC(CC)C1=CC=CC=C11433.9Standard non polar33892256
1-Phenylpropyl butyrateCCCC(=O)OC(CC)C1=CC=CC=C11448.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Phenylpropyl butyrate GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-5900000000-006909d129813072084d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Phenylpropyl butyrate 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 - 1-Phenylpropyl butyrate 10V, Positive-QTOFsplash10-0a4i-6890000000-971a23bce0a1cf0bcdf62016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylpropyl butyrate 20V, Positive-QTOFsplash10-01bi-8910000000-f7d1f3803c1e489a0b0f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylpropyl butyrate 40V, Positive-QTOFsplash10-00mo-9400000000-4798ea2f6a83e01b6e892016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylpropyl butyrate 10V, Negative-QTOFsplash10-0a4i-2590000000-4ead074d4ad772213d612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylpropyl butyrate 20V, Negative-QTOFsplash10-052r-6920000000-a03581363f103b88c2652016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylpropyl butyrate 40V, Negative-QTOFsplash10-004i-9400000000-4086180eab6e5c7221bc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylpropyl butyrate 10V, Positive-QTOFsplash10-014i-1910000000-e9a69e1c321a7b4659c92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylpropyl butyrate 20V, Positive-QTOFsplash10-00kf-9600000000-47a79f253c54a3feb9502021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylpropyl butyrate 40V, Positive-QTOFsplash10-00kf-9300000000-156ce79e6d915330db722021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylpropyl butyrate 10V, Negative-QTOFsplash10-052r-9370000000-069be03720f50daa81002021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylpropyl butyrate 20V, Negative-QTOFsplash10-05n0-9200000000-d05011e4e7da3060ca662021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylpropyl butyrate 40V, Negative-QTOFsplash10-05mo-9000000000-874ad942b6883550c1f32021-09-24Wishart 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+Na]+)2023-02-04FELIX 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 IDFDB015264
KNApSAcK IDNot Available
Chemspider ID55371
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61447
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1022321
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.. .