Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:18:15 UTC
Update Date2023-02-21 17:28:53 UTC
HMDB IDHMDB0041612
Secondary Accession Numbers
  • HMDB41612
Metabolite Identification
Common NamePhenyl butyrate
DescriptionPhenyl butyrate belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. Phenyl butyrate is a sweet and floral tasting compound. Based on a literature review very few articles have been published on Phenyl butyrate.
Structure
Data?1677000533
Synonyms
ValueSource
Phenyl butyric acidGenerator
Butanoic acid, 9ciHMDB
PH EsterHMDB
Chemical FormulaC10H12O2
Average Molecular Weight164.204
Monoisotopic Molecular Weight164.083729626
IUPAC Namephenyl butanoate
Traditional Nameα-ethylphenylacetate
CAS Registry Number4346-18-3
SMILES
CCCC(=O)OC1=CC=CC=C1
InChI Identifier
InChI=1S/C10H12O2/c1-2-6-10(11)12-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
InChI KeyIGVPBCZDHMIOJH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol esters
Sub ClassNot Available
Direct ParentPhenol esters
Alternative Parents
Substituents
  • Phenol ester
  • Phenoxy compound
  • Fatty acid ester
  • Fatty acyl
  • Monocyclic benzene moiety
  • 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 Point225.00 to 226.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility416.4 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.672 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.25 g/LALOGPS
logP2.53ALOGPS
logP2.73ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity46.42 m³·mol⁻¹ChemAxon
Polarizability18.2 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]+136.69931661259
DarkChem[M-H]-135.56931661259
DeepCCS[M+H]+134.48430932474
DeepCCS[M-H]-130.65630932474
DeepCCS[M-2H]-168.24930932474
DeepCCS[M+Na]+143.78730932474
AllCCS[M+H]+136.632859911
AllCCS[M+H-H2O]+132.432859911
AllCCS[M+NH4]+140.632859911
AllCCS[M+Na]+141.832859911
AllCCS[M-H]-137.632859911
AllCCS[M+Na-2H]-138.732859911
AllCCS[M+HCOO]-140.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Phenyl butyrateCCCC(=O)OC1=CC=CC=C11843.6Standard polar33892256
Phenyl butyrateCCCC(=O)OC1=CC=CC=C11253.6Standard non polar33892256
Phenyl butyrateCCCC(=O)OC1=CC=CC=C11288.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Phenyl butyrate EI-B (Non-derivatized)splash10-0006-9000000000-1fad10cfe43dc1f09a352017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Phenyl butyrate EI-B (Non-derivatized)splash10-0006-9000000000-1fad10cfe43dc1f09a352018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phenyl butyrate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-4f8c7e1c0dcbddfffeec2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phenyl 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 - Phenyl butyrate 10V, Positive-QTOFsplash10-014i-7900000000-78aec81ddbe5f64c887c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl butyrate 20V, Positive-QTOFsplash10-006t-9100000000-901be2b861bbe95533c02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl butyrate 40V, Positive-QTOFsplash10-0udm-9000000000-d483adeaf1f40050e6142016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl butyrate 10V, Negative-QTOFsplash10-03di-5900000000-86ca90ba156ce398427b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl butyrate 20V, Negative-QTOFsplash10-0006-9300000000-e5f9cc696d683274bb702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl butyrate 40V, Negative-QTOFsplash10-0006-9000000000-966cde9d94bdea7cc72b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl butyrate 10V, Negative-QTOFsplash10-0006-9300000000-83deda1a3ec74ef649f82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl butyrate 20V, Negative-QTOFsplash10-0006-9000000000-08485aaf085c13d5129a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl butyrate 40V, Negative-QTOFsplash10-0006-9000000000-08485aaf085c13d5129a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl butyrate 10V, Positive-QTOFsplash10-00kb-9600000000-ea36b84a11464746317a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl butyrate 20V, Positive-QTOFsplash10-0002-9100000000-9f5622ae8bcc05bccc542021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl butyrate 40V, Positive-QTOFsplash10-002f-9000000000-42edafbfc8458177cf492021-09-24Wishart 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 IDFDB021767
KNApSAcK IDNot Available
Chemspider ID19172
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20354
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1460621
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.. .