Record Information
Version1.0
Creation date2010-04-08 22:14:58 UTC
Update date2020-09-17 15:34:55 UTC
Primary IDFDB020353
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameButyl formate
DescriptionButyl formate, also known as butyl methanoate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carboxyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). A formate ester resulting from the formal condensation of formic acid with the hydroxy group of butan-1-ol. Butyl formate is a brandy, fruity, and plum tasting compound. Butyl formate has been detected, but not quantified, in blackcurrants and pineapples.
CAS Number592-84-7
Structure
Thumb
Synonyms
SynonymSource
Butyl methanoateChEBI
FEMA 2916ChEBI
FEMA no. 2196ChEBI
Formic acid butyl esterChEBI
Formic acid, butyl esterChEBI
N-Butyl formateChEBI
N-Butyl methanoateChEBI
Butyl methanoic acidGenerator
Formate butyl esterGenerator
Formate, butyl esterGenerator
N-Butyl formic acidGenerator
N-Butyl methanoic acidGenerator
Butyl formic acidGenerator
Butylester kyseliny mravenciHMDB
Hcoo(CH2)3ch3HMDB
Butyl formatedb_source
HCOO(CH2)3CH3biospider
N-butyl formatebiospider
n-Butyl formate [UN1128] [Flammable liquid]biospider
N-butyl methanoatebiospider
Predicted Properties
PropertyValueSource
Water Solubility20.4 g/LALOGPS
logP1.53ALOGPS
logP1.2ChemAxon
logS-0.7ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity26.8 m³·mol⁻¹ChemAxon
Polarizability11.33 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H10O2
IUPAC namebutyl formate
InChI IdentifierInChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3
InChI KeyNMJJFJNHVMGPGM-UHFFFAOYSA-N
Isomeric SMILESCCCCOC=O
Average Molecular Weight102.1317
Monoisotopic Molecular Weight102.068079564
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 DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 58.80%; H 9.87%; O 31.33%DFC
Melting PointMp -91.5°DFC
Boiling PointBp 106-107°DFC
Experimental Water Solubility7.56 mg/mL at 27 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 0.89DFC
Refractive Indexn20D 1.3890DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0a6u-9000000000-179d2d59f5490a925ec2Spectrum
GC-MSButyl formate, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-e7e1458477b7320af8a0Spectrum
GC-MSButyl formate, non-derivatized, GC-MS Spectrumsplash10-0a6u-9000000000-69a6b7dc8e0c0a8fb002Spectrum
GC-MSButyl formate, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-e7e1458477b7320af8a0Spectrum
GC-MSButyl formate, non-derivatized, GC-MS Spectrumsplash10-0a6u-9000000000-69a6b7dc8e0c0a8fb002Spectrum
Predicted GC-MSButyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-056u-9000000000-c8b554b36cf9d4a1bc00Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zfr-6900000000-69526b55b3e3aa7735b3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9100000000-4303f610cc775006a83cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-3c131ddd792691766350Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-2900000000-21ee9f10534dad5ce3acSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udl-9600000000-fb3a67b3f780201eeabcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-5189f4a92c86ecd0092aSpectrum
NMR
TypeDescriptionView
1D NMR13C NMR SpectrumSpectrum
ChemSpider ID11125
ChEMBL IDCHEMBL2270394
KEGG Compound IDNot Available
Pubchem Compound ID11614
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40575
CRC / DFC (Dictionary of Food Compounds) IDHLG71-V:MPP83-Y
EAFUS ID409
Dr. Duke IDBUTYL-FORMATE|BUTYL-FORMIATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1013381
SuperScent ID11614
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
plum
  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.
rum
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
brandy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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).