Record Information
Version1.0
Creation date2010-04-08 22:10:11 UTC
Update date2019-11-26 03:06:48 UTC
Primary IDFDB012450
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Methylbutyl propanoate
Description3-Methylbutyl propanoate, also known as isopentyl propanoate or 3-methylbutyl propionic acid, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). 3-Methylbutyl propanoate is a sweet, banana, and bitter tasting compound. 3-Methylbutyl propanoate has been detected, but not quantified in, apples (Malus pumila) and roman camomiles (Chamaemelum nobile). This could make 3-methylbutyl propanoate a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 3-Methylbutyl propanoate.
CAS Number105-68-0
Structure
Thumb
Synonyms
SynonymSource
3-Methylbutyl propionateChEBI
Isopentyl propanoateChEBI
Isopentyl propionateChEBI
3-Methylbutyl propionic acidGenerator
Isopentyl propanoic acidGenerator
Isopentyl propionic acidGenerator
3-Methylbutyl propanoic acidGenerator
1-Butanol, 3-methyl-, 1-propanoateHMDB
1-Butanol, 3-methyl-, propanoateHMDB
3-Methyl-1-butyl propanoateHMDB
Dioleyl maleateHMDB
FEMA 2082HMDB
iso-Amyl N-propionateHMDB
iso-Pentyl propionateHMDB
Isoamyl propanoateHMDB
Isoamyl propionateHMDB
Isopentyl alcohol, propionateHMDB
Propionic acid, isopentyl esterHMDB
3-methyl-1-butyl propanoatebiospider
3-Methylbutyl propanoatedb_source
Iso-amyl n-propionatebiospider
Iso-pentyl propionatebiospider
Predicted PropertiesNot Available
Chemical FormulaC8H16O2
IUPAC name
InChI IdentifierInChI=1S/C8H16O2/c1-4-8(9)10-6-5-7(2)3/h7H,4-6H2,1-3H3
InChI KeyXAOGXQMKWQFZEM-UHFFFAOYSA-N
Isomeric SMILESCCC(=O)OCCC(C)C
Average Molecular Weight144.2114
Monoisotopic Molecular Weight144.115029756
Classification
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 66.63%; H 11.18%; O 22.19%DFC
Melting PointNot Available
Boiling PointBp 160-161°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 0.87DFC
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS3-Methylbutyl propanoate, non-derivatized, GC-MS Spectrumsplash10-0adi-9000000000-d33d7fd534a8c6063d88Spectrum
GC-MS3-Methylbutyl propanoate, non-derivatized, GC-MS Spectrumsplash10-0adi-9000000000-d33d7fd534a8c6063d88Spectrum
Predicted GC-MS3-Methylbutyl propanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-054o-9000000000-9f372b9db0d8d1159bc8Spectrum
Predicted GC-MS3-Methylbutyl propanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-7900000000-0b05bc06211abe3466db2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9100000000-4c74cc998be99116996b2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-fe83b40c7605f1868e492015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052f-9700000000-ae6e18986cce1b35a8422015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ab9-9100000000-89d9c9e23cf8147625862015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-beb3655c08cad2b4d3ce2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-1235af3014d360163db62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05i0-9000000000-7f1539e860209fb2edc82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0596-9000000000-b3f98f2ce86c4d0702a62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-a18665b48b96b6efae4c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-04816fda9d44dd17e57c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-62450bd0e995e6730a312021-09-23View Spectrum
NMRNot Available
ChemSpider ID7484
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID7772
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34164
CRC / DFC (Dictionary of Food Compounds) IDDCL40-H:HGY26-O
EAFUS ID1843
Dr. Duke IDISOAMYL-PROPIONATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1021091
SuperScent ID7772
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
tomato
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
banana
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ripe
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruit
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter
  1. Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).