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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:05:46 UTC
Update Date2023-02-21 17:23:18 UTC
HMDB IDHMDB0033380
Secondary Accession Numbers
  • HMDB33380
Metabolite Identification
Common Name3-Methylbutyl benzoate
Description3-Methylbutyl benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. 3-Methylbutyl benzoate is a sweet, balsamic, and green tasting compound. 3-Methylbutyl benzoate has been detected, but not quantified in, several different foods, such as alcoholic beverages, cocoa and cocoa products, cocoa beans (Theobroma cacao), fruits, and papayas (Carica papaya). This could make 3-methylbutyl benzoate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3-Methylbutyl benzoate.
Structure
Data?1677000198
Synonyms
ValueSource
3-Methylbutyl benzoic acidGenerator
1-(3-Methyl)butyl benzoateHMDB
1-Butanol, 3-methyl-, 1-benzoateHMDB
1-Butanol, 3-methyl-, benzoateHMDB
3-Methyl-1-butyl benzoateHMDB
Benzoic acid isoamyl esterHMDB
Benzoic acid, 1-(3-methyl)butyl esterHMDB
Benzoic acid, 3-methylbutyl esterHMDB
Benzoic acid, isopentyl esterHMDB
FEMA 2058HMDB
Isoamyl benzoateHMDB
Isopentyl alcohol, benzoateHMDB
Isopentyl alcohol, benzoate (6ci,8ci)HMDB
Isopentyl benzoateHMDB
so-Amyl benzoateHMDB
Chemical FormulaC12H16O2
Average Molecular Weight192.2542
Monoisotopic Molecular Weight192.115029756
IUPAC Name3-methylbutyl benzoate
Traditional Name1-butanol, 3-methyl-, benzoate
CAS Registry Number94-46-2
SMILES
CC(C)CCOC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChI KeyMLLAPOCBLWUFAP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Benzoate ester
  • Benzoyl
  • 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 Point261.00 to 262.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility13.68 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.15Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.04 g/LALOGPS
logP3.59ALOGPS
logP3.59ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity56.51 m³·mol⁻¹ChemAxon
Polarizability22.28 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]+144.13331661259
DarkChem[M-H]-140.43631661259
DeepCCS[M+H]+145.0130932474
DeepCCS[M-H]-142.37730932474
DeepCCS[M-2H]-178.60730932474
DeepCCS[M+Na]+154.14630932474
AllCCS[M+H]+143.032859911
AllCCS[M+H-H2O]+139.032859911
AllCCS[M+NH4]+146.832859911
AllCCS[M+Na]+147.832859911
AllCCS[M-H]-147.132859911
AllCCS[M+Na-2H]-148.032859911
AllCCS[M+HCOO]-149.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Methylbutyl benzoateCC(C)CCOC(=O)C1=CC=CC=C11974.8Standard polar33892256
3-Methylbutyl benzoateCC(C)CCOC(=O)C1=CC=CC=C11413.2Standard non polar33892256
3-Methylbutyl benzoateCC(C)CCOC(=O)C1=CC=CC=C11475.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl benzoate EI-B (Non-derivatized)splash10-00di-9100000000-b6811b5cb0cc56e878602017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl benzoate EI-B (Non-derivatized)splash10-05fr-9500000000-2effe379809884c4562d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl benzoate EI-B (Non-derivatized)splash10-00di-9500000000-4cc153d7dd8ad8fd9da22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl benzoate EI-B (Non-derivatized)splash10-0ab9-9400000000-441289ecb45dc03cf2452017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl benzoate EI-B (Non-derivatized)splash10-05fr-9600000000-af091f811227070173b42017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl benzoate EI-B (Non-derivatized)splash10-00di-9100000000-b6811b5cb0cc56e878602018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl benzoate EI-B (Non-derivatized)splash10-05fr-9500000000-2effe379809884c4562d2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl benzoate EI-B (Non-derivatized)splash10-00di-9500000000-4cc153d7dd8ad8fd9da22018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl benzoate EI-B (Non-derivatized)splash10-0ab9-9400000000-441289ecb45dc03cf2452018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylbutyl benzoate EI-B (Non-derivatized)splash10-05fr-9600000000-af091f811227070173b42018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylbutyl benzoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-7900000000-5353886bd91eac6282002017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylbutyl benzoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylbutyl benzoate 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 - 3-Methylbutyl benzoate 10V, Negative-QTOFsplash10-0006-1900000000-05f379dcd7e665eb02222016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl benzoate 20V, Negative-QTOFsplash10-00fr-3900000000-1cffca37c9bcca4ec0c02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl benzoate 40V, Negative-QTOFsplash10-004i-9400000000-ffed14393104899670532016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl benzoate 10V, Negative-QTOFsplash10-0006-0900000000-342358c6c213a37c1a102021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl benzoate 20V, Negative-QTOFsplash10-00b9-9700000000-85d746ca0135942d7c292021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl benzoate 40V, Negative-QTOFsplash10-004i-9000000000-fc58e0949de9ca4842ff2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl benzoate 10V, Positive-QTOFsplash10-0006-2900000000-8cf816f42707b1fa86932016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl benzoate 20V, Positive-QTOFsplash10-05fr-9600000000-d631b29593a13e2198d32016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl benzoate 40V, Positive-QTOFsplash10-0a4i-9400000000-0bcff37fb478b39248ed2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl benzoate 10V, Positive-QTOFsplash10-0596-1900000000-a5768a880f94715e46402021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl benzoate 20V, Positive-QTOFsplash10-0a4i-6900000000-ec8613f1235006fc7d512021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyl benzoate 40V, Positive-QTOFsplash10-0a6r-9200000000-c736ee50dc5b15048bc32021-09-23Wishart 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 IDFDB011410
KNApSAcK IDNot Available
Chemspider ID6925
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7193
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1021011
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.. .