Record Information
Version1.0
Creation date2010-04-08 22:14:14 UTC
Update date2019-11-26 03:17:18 UTC
Primary IDFDB019247
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsopropyl butyrate
DescriptionIsopropyl butyrate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Isopropyl butyrate.
CAS Number638-11-9
Structure
Thumb
Synonyms
SynonymSource
Isopropyl butyric acidGenerator
1-Methylethyl butanoateHMDB
2-Propyl butanoateHMDB
Butanoic acid, 1-methylethyl esterHMDB
Butanoic acid, 2-methylethyl esterHMDB
Butyric acid, isopropyl esterHMDB
FEMA 2935HMDB
Isopropyl butanoateHMDB
Isopropyl N-butyrateHMDB
N-Butyric acid isopropyl esterHMDB
N-C3H7C(O)OCH(CH3)2HMDB
2-propyl butanoatebiospider
Isopropyl butyratedb_source
Isopropyl butyrate [UN2405] [Flammable liquid]biospider
Isopropyl n-butyratebiospider
N-butyric acid isopropyl esterbiospider
n-C3H7C(O)OCH(CH3)2biospider
Predicted Properties
PropertyValueSource
Water Solubility4.36 g/LALOGPS
logP2.23ALOGPS
logP1.84ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.81 m³·mol⁻¹ChemAxon
Polarizability15.09 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H14O2
IUPAC namepropan-2-yl butanoate
InChI IdentifierInChI=1S/C7H14O2/c1-4-5-7(8)9-6(2)3/h6H,4-5H2,1-3H3
InChI KeyFFOPEPMHKILNIT-UHFFFAOYSA-N
Isomeric SMILESCCCC(=O)OC(C)C
Average Molecular Weight130.1849
Monoisotopic Molecular Weight130.099379692
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 - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 64.58%; H 10.84%; O 24.58%DFC
Melting PointNot Available
Boiling PointBp 129°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.86DFC
Refractive Indexn20D 1.3936DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSIsopropyl butyrate, non-derivatized, GC-MS Spectrumsplash10-006x-9000000000-b1225eb54077c992b141Spectrum
GC-MSIsopropyl butyrate, non-derivatized, GC-MS Spectrumsplash10-0076-9000000000-724f87ca3dc7590d6469Spectrum
GC-MSIsopropyl butyrate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-6cf9a61263b7ec9813f9Spectrum
GC-MSIsopropyl butyrate, non-derivatized, GC-MS Spectrumsplash10-006x-9000000000-b1225eb54077c992b141Spectrum
GC-MSIsopropyl butyrate, non-derivatized, GC-MS Spectrumsplash10-0076-9000000000-724f87ca3dc7590d6469Spectrum
GC-MSIsopropyl butyrate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-6cf9a61263b7ec9813f9Spectrum
Predicted GC-MSIsopropyl butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-b65b885d4857e8056cd6Spectrum
Predicted GC-MSIsopropyl butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0089-9700000000-2943a605eb3b3fce2f052015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-022c-9000000000-793a47b7d49a3b643aef2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-a0c621aa932712676adf2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-5900000000-3701171185b724b38a5e2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9200000000-106651cb9165902f14a92015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-498673646fa305162c212015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00du-9000000000-7cd4cdcb60f164033c722021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-9000000000-b59eddf36d1a53c823602021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-1f20620f0e77d41095032021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9100000000-09a7c4acf71580ee0bc12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-9000000000-96328ebb3589ab52fa902021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-b7449696540a582312512021-09-24View Spectrum
NMRNot Available
ChemSpider ID55130
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61184
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39619
CRC / DFC (Dictionary of Food Compounds) IDHCX15-D:LVV08-O
EAFUS ID1913
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID638-11-9
GoodScent IDrw1034021
SuperScent IDNot Available
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
pungent
  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
fruit
  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
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.
estery
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ether
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference