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Showing Compound Butyl butyrate (FDB019248)

Record Information
Version1.0
Creation date2010-04-08 22:14:14 UTC
Update date2019-11-26 03:17:19 UTC
Primary IDFDB019248
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameButyl butyrate
DescriptionPresent in many fruits, e.g. banana, cherry, melon, plum, also present in gruyere de comte cheese, cider, soybean etc. It is used in fruit flavour compositions Butyl butyrate, or butyl butanoate, is an organic compound which is an ester formed by the condensation of butyric acid and butanol. It is a clear, colorless liquid that is insoluble in water, but miscible with ethanol and diethyl ether. Its refractive index is 1.406 at 20 °C. Butyl butyrate is found in many foods, some of which are milk and milk products, pulses, fruits, and alcoholic beverages.
CAS Number109-21-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
N-Butyl butanoateChEBI
N-Butyl butyrateChEBI
N-Butyric N-butyl esterChEBI
N-Butyl butanoic acidGenerator
N-Butyl butyric acidGenerator
Butyl butyric acidGenerator
1-Butyl butyrateHMDB
Butanoic acid, butyl esterHMDB
Butyl butanoateHMDB
Butyl butylateHMDB
Butyl ester OF butanoic acidHMDB
Butyl N-butyrateHMDB, MeSH
Butyric acid, butyl esterHMDB
FEMA 2186HMDB
N-Butyl N-butanoateHMDB, MeSH
N-Butyl N-butyrateHMDB, MeSH
N-Butyl-N-butyrateHMDB
N-Butyric acid N-butyl esterHMDB
Butryl butyric acidGenerator
Butyl butyrateMeSH
Butyl ester of butanoic acidbiospider
Butyl n-butyratebiospider
N-butyl butanoatebiospider
N-butyl butyratebiospider
N-butyl n-butanoatebiospider
N-butyl n-butyratebiospider
N-butyl-n-butyratebiospider
N-butyric acid n-butyl esterbiospider
Predicted Properties
PropertyValueSource
Water Solubility1.36 g/LALOGPS
logP2.82ALOGPS
logP2.39ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity40.51 m³·mol⁻¹ChemAxon
Polarizability17.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H16O2
IUPAC namebutyl butanoate
InChI IdentifierInChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3
InChI KeyXUPYJHCZDLZNFP-UHFFFAOYSA-N
Isomeric SMILESCCCCOC(=O)CCC
Average Molecular Weight144.2114
Monoisotopic Molecular Weight144.115029756
Classification
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • 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:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 66.63%; H 11.18%; O 22.19%DFC
Melting PointMp -91.5°DFC
Boiling PointBp11 56-57°DFC
Experimental Water Solubility0.5 mg/mL at 20 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.87DFC
Refractive Indexn20D 1.4075DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSButyl butyrate, non-derivatized, GC-MS Spectrumsplash10-0596-9000000000-d391cfb43ea3b2438e3dSpectrum
GC-MSButyl butyrate, non-derivatized, GC-MS Spectrumsplash10-05g3-9000000000-6475886c051aaeebd2f5Spectrum
GC-MSButyl butyrate, non-derivatized, GC-MS Spectrumsplash10-05g0-9000000000-909ad81987b43bcf251eSpectrum
GC-MSButyl butyrate, non-derivatized, GC-MS Spectrumsplash10-05bf-9000000000-0b6c3408eea71f00941fSpectrum
GC-MSButyl butyrate, non-derivatized, GC-MS Spectrumsplash10-0596-9000000000-d391cfb43ea3b2438e3dSpectrum
GC-MSButyl butyrate, non-derivatized, GC-MS Spectrumsplash10-05g3-9000000000-6475886c051aaeebd2f5Spectrum
GC-MSButyl butyrate, non-derivatized, GC-MS Spectrumsplash10-05g0-9000000000-909ad81987b43bcf251eSpectrum
GC-MSButyl butyrate, non-derivatized, GC-MS Spectrumsplash10-05bf-9000000000-0b6c3408eea71f00941fSpectrum
Predicted GC-MSButyl butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a6u-9100000000-f2ddcea30a5013f00c66Spectrum
Predicted GC-MSButyl butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSButyl butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-6900000000-81e862955ac61e8740672016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9100000000-fd89ba380bf05df525832016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-fba91f33e8df2b7a62c32016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kf-9700000000-9c206aaf53a92583d5c52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ku-9100000000-29b9b7fc42c82d1445f92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ko-9000000000-952de79adebdbf91db942016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-4900000000-c68f4541a7c513bfdfe12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-9000000000-3962f66d002cb36e47bb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9000000000-d5753ce4a1aea9e8f5b82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-c5b55e21e8f63d82657f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-cf9087ec4564e94f78972021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-2fde8ac0c28240eaba5e2021-09-22View Spectrum
NMRNot Available
ChemSpider ID7694
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID7983
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39620
CRC / DFC (Dictionary of Food Compounds) IDHCX15-D:LVV09-P
EAFUS ID401
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00035546
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1014091
SuperScent ID7983
Wikipedia IDButyl_butyrate
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
apple
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
banana
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
berry
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
peach
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
pear
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
pineapple
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. 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.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference