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
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
Physico-Chemical Properties - Experimental
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
No data available in table
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference