Record Information
Version1.0
Creation date2010-04-08 22:14:14 UTC
Update date2019-11-26 03:17:18 UTC
Primary IDFDB019246
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePropyl butyrate
DescriptionPropyl 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 significant number of articles have been published on Propyl butyrate.
CAS Number105-66-8
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility4.2 g/LALOGPS
logP2.32ALOGPS
logP1.95ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity35.91 m³·mol⁻¹ChemAxon
Polarizability15.44 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H14O2
IUPAC namepropyl butanoate
InChI IdentifierInChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3
InChI KeyHUAZGNHGCJGYNP-UHFFFAOYSA-N
Isomeric SMILESCCCOC(=O)CCC
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-MSPropyl butyrate, non-derivatized, GC-MS Spectrumsplash10-0076-9000000000-e720d1b1a41e521965bfSpectrum
GC-MSPropyl butyrate, non-derivatized, GC-MS Spectrumsplash10-006x-9000000000-d427ef5d780cc2d54eacSpectrum
GC-MSPropyl butyrate, non-derivatized, GC-MS Spectrumsplash10-00du-9000000000-30a3292ce66cabc986f6Spectrum
GC-MSPropyl butyrate, non-derivatized, GC-MS Spectrumsplash10-0076-9000000000-e720d1b1a41e521965bfSpectrum
GC-MSPropyl butyrate, non-derivatized, GC-MS Spectrumsplash10-006x-9000000000-d427ef5d780cc2d54eacSpectrum
GC-MSPropyl butyrate, non-derivatized, GC-MS Spectrumsplash10-00du-9000000000-30a3292ce66cabc986f6Spectrum
Predicted GC-MSPropyl butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006x-9100000000-f12d07aeced3edb1c8a0Spectrum
Predicted GC-MSPropyl butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-4900000000-16a68331834f2a037b6f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ec-9200000000-f8bb4265a33868a226dc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-ef7a7ef6fb83c00aa94b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00or-9800000000-449fa7c7e15529fa8c822016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-9100000000-df78dc6ce63f63c3a0182016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9000000000-36b59ab4a96d09bab01c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-9000000000-3bfcfdbc6e06967783af2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-9000000000-54f973e07e827647190e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-e577366bb9eec05d89f92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9100000000-ac2eb7a558674e4c6c872021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0670-9000000000-0b304c0942746f40ba092021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mo-9000000000-7f3b357f24f62aa0e63f2021-09-23View Spectrum
NMRNot Available
ChemSpider ID7482
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID7770
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39618
CRC / DFC (Dictionary of Food Compounds) IDHCX15-D:LVV07-N
EAFUS ID3194
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID105-66-8
GoodScent IDrw1009231
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
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