ISOAMYL ISOBUTYRATE (CHEM006139)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:10:30 UTC
Update Date2016-11-09 01:09:40 UTC
Accession NumberCHEM006139
Identification
Common NameISOAMYL ISOBUTYRATE
ClassSmall Molecule
DescriptionA fatty acid ester obtained by the formal condensation of isoamylol with isobutyric acid.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Isoamyl 2-methylpropanoateChEBI
Isopentyl 2-methylpropanoateChEBI
Isopentyl isobutyrateChEBI
Isoamyl 2-methylpropanoic acidGenerator
Isopentyl 2-methylpropanoic acidGenerator
Isopentyl isobutyric acidGenerator
3-Methylbutyl 2-methylpropanoic acidGenerator
3-Methylbutyl isobutyrateHMDB
FEMA 3507HMDB
Isoamyl isobutanoateHMDB
Isoamyl isobutyrateHMDB
Isobutyric acid, isopentyl esterHMDB
Isopentyl isobutanoateHMDB
Propanoic acid, 2-methyl-, 3-methylbutyl esterHMDB
3-Methylbutyl 2-methylpropionic acidGenerator
Chemical FormulaC9H18O2
Average Molecular Mass158.238 g/mol
Monoisotopic Mass158.131 g/mol
CAS Registry Number2050-01-3
IUPAC Name3-methylbutyl 2-methylpropanoate
Traditional Name3-methylbutyl 2-methylpropanoate
SMILESCC(C)CCOC(=O)C(C)C
InChI IdentifierInChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3
InChI KeyVFTGLSWXJMRZNB-UHFFFAOYSA-N
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.89 g/LALOGPS
logP2.89ALOGPS
logP2.78ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity45.04 m³·mol⁻¹ChemAxon
Polarizability19.2 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006x-9000000000-f52f38a23e150d10c7c8Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006x-9000000000-f52f38a23e150d10c7c8Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9000000000-60dc1a049045a8956a9cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-6900000000-a0b48a6cbf5a213c2299Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9100000000-353411580b7954eee1a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-9000000000-8cfa01dae8eb02b9a943Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-5900000000-f9f75abc153b20f90c8eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9200000000-10959c6781b619c61245Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-9000000000-32023c69989fb151960dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-426f1b6001084d873f5cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-90c84c09ac984fce7519Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-6d0188dd32d0a2360f58Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9300000000-c0bdfe03b851672dec5fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9100000000-4535bd6e237068590577Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000000000-a1bc130a2defab57a5c2Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0036234
FooDB IDFDB015092
Phenol Explorer IDNot Available
KNApSAcK IDC00055662
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID453397
ChEBI ID87537
PubChem Compound ID519786
Kegg Compound IDNot Available
YMDB IDYMDB16021
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=17633428
2. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.