Record Information
Version1.0
Creation date2010-04-08 22:05:47 UTC
Update date2019-11-27 17:09:16 UTC
Primary IDFDB003386
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namen-Butyl acetate
DescriptionFlavouring ingredient used in apple flavours n-Butyl acetate, also known as butyl ethanoate, is an organic compound commonly used as a solvent in the production of lacquers and other products. It is also used as a synthetic fruit flavoring in foods such as candy, ice cream, cheeses, and baked goods. Butyl acetate is found in many types of fruit, where along with other chemicals it imparts characteristic flavors. Apples, especially of the Red Delicious variety, are flavored in part by this chemical. It is a colourless flammable liquid with a sweet smell of banana.
CAS Number123-86-4
Structure
Thumb
Synonyms
SynonymSource
1-AcetoxybutaneChEBI
1-Butyl acetateChEBI
Acetate de butyleChEBI
Acetic acid N-butyl esterChEBI
Acetic acid, butyl esterChEBI
Butyl ester OF acetic acidChEBI
Butyl ethanoateChEBI
ButylacetatChEBI
ButylazetatChEBI
CH3COO(CH2)3ch3ChEBI
Essigsaeure-N-butylesterChEBI
EssigsaeurebutylesterChEBI
N-Butyl ethanoateChEBI
1-Butyl acetic acidGenerator
Acetic acid de butyleGenerator
Acetate N-butyl esterGenerator
Acetate, butyl esterGenerator
Butyl ester OF acetateGenerator
Butyl ethanoic acidGenerator
N-Butyl ethanoic acidGenerator
N-Butyl acetic acidGenerator
Butyl acetic acidHMDB
1-Butanol, acetateHMDB
1-ButylacetateHMDB
N-ButylacetateHMDB
N-Butyl acetateChEBI
Acetic acid butyl esterMeSH
Acetic acid n-butyl esterbiospider
Butyl acetatedb_source
Butyl acetate, n-biospider
Butyl ester of acetic acidbiospider
CH3COO(CH2)3CH3ChEBI
n-Butyl acetatebiospider
n-Butyl ethanoatebiospider
n-Butylacetatebiospider
Predicted Properties
PropertyValueSource
logP1.25ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity31.29 m³·mol⁻¹ChemAxon
Polarizability13.42 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H12O2
IUPAC namebutyl acetate
InChI IdentifierInChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3
InChI KeyDKPFZGUDAPQIHT-UHFFFAOYSA-N
Isomeric SMILESCCCCOC(C)=O
Average Molecular Weight116.1583
Monoisotopic Molecular Weight116.083729628
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

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 62.04%; H 10.41%; O 27.55%DFC
Melting PointFp -77°DFC
Boiling PointBp 125-126°DFC
Experimental Water Solubility8.4 mg/mL at 25 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP1.78HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.88DFC
Refractive Indexn20D 1.3942DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-130fe9ba3fdc11b38c68View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-c634fb4c9ee577095a31View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-e7000014bd02a2fabf76View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-89d861b5ededa36a4456View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-9d38bab5a3e882cc47f3View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-39d2240c612740224374View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-130fe9ba3fdc11b38c68View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-c634fb4c9ee577095a31View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-e7000014bd02a2fabf76View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-89d861b5ededa36a4456View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-9d38bab5a3e882cc47f3View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-39d2240c612740224374View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-18f78fd162c16cf92c57View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-5900000000-03e01fb5394bc95b4d53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9100000000-35c26fb8796c3863a2faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-2525dbaa8637da66925eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-7900000000-bad2855f1fabb50b3f08View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9100000000-5d50582430d2d06c21bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-f35aa88dd6b01ed75f47View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-2c5a161b583d9746461eView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID29012
ChEMBL IDCHEMBL284391
KEGG Compound IDC12304
Pubchem Compound ID31272
Pubchem Substance IDNot Available
ChEBI ID31328
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31325
CRC / DFC (Dictionary of Food Compounds) IDHJK39-X:CXD38-E
EAFUS ID392
Dr. Duke IDN-BUTYLACETATE|BUTYL-ACETATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET ID8JZ
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID123-86-4
GoodScent IDrw1019351
SuperScent ID31272
Wikipedia IDButyl_acetate
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
pear
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
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.
ethereal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
solvent
  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.
Files
MSDSshow
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).