Record Information
Version1.0
Creation date2010-04-08 22:14:43 UTC
Update date2018-05-29 01:44:19 UTC
Primary IDFDB019969
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsobutyl isobutyrate
DescriptionPresent in apricot, banana, melon, strawberry and other fruitsand is) also present in olive, myrtle berry or leaf, hop oil and white wines. Flavouring agent. Isobutyl isobutyrate is found in many foods, some of which are roman camomile, fruits, alcoholic beverages, and sweet bay.
CAS Number97-85-8
Structure
Thumb
Synonyms
SynonymSource
Isobutyl isobutyric acidGenerator
2-Methyl-1-propyl 2-methylpropanoateHMDB
2-Methylpropyl 2-methylpropionateHMDB
2-Methylpropyl isobutyrateHMDB
FEMA 2189HMDB
Isobutyl 2-methylpropanoateHMDB
Isobutyl ester OF 2-methylpropanoic acidHMDB
Isobutyl isobutanoateHMDB
Isobutylester kyseliny isomaselneHMDB
Isobutyric acid, isobutyl esterHMDB
Propanoic acid, 2-methyl-, 2-methylpropyl esterHMDB
Isobutyl isobutyrateHMDB
2-Methylpropyl 2-methylpropionic acidGenerator
2-Methylpropyl 2-methylpropanoatebiospider
Isobutyl ester of 2-methylpropanoic acidbiospider
Isobutyl isobutyrate [UN2528] [Flammable liquid]biospider
Predicted Properties
PropertyValueSource
Water Solubility1.96 g/LALOGPS
logP2.56ALOGPS
logP2.41ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity40.36 m³·mol⁻¹ChemAxon
Polarizability17.12 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H16O2
IUPAC name2-methylpropyl 2-methylpropanoate
InChI IdentifierInChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3
InChI KeyRXGUIWHIADMCFC-UHFFFAOYSA-N
Isomeric SMILESCC(C)COC(=O)C(C)C
Average Molecular Weight144.2114
Monoisotopic Molecular Weight144.115029756
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 Descriptors
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 66.63%; H 11.18%; O 22.19%DFC
Melting PointMp -81°DFC
Boiling PointBp 147-148°DFC
Experimental Water Solubility1 mg/mL at 20 oCFLICK,EW (1991)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn20D 1.3980DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0596-9000000000-fb563351fb63b4833e24View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fu-9000000000-5808ba7a72e3f14794fdView in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-00di-9000000000-074030ed9e891a78b12dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0596-9000000000-cc0e2f654a9c0d39e1adView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0596-9000000000-fb563351fb63b4833e24View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fu-9000000000-5808ba7a72e3f14794fdView in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-00di-9000000000-074030ed9e891a78b12dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0596-9000000000-cc0e2f654a9c0d39e1adView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0596-9000000000-03b197bc2c2ed4b44c64View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052b-9600000000-730896e3131a90d2ee16View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9100000000-bde9bfffc19ea267c931View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-efb977f0b56e97d23592View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-3900000000-878740376f9065e57a98View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000l-9300000000-1f2b6b9c863b0d9a4a5dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-9000000000-c7400c1ac784b6337d52View in MoNA
ChemSpider ID7073
ChEMBL IDCHEMBL3188433
KEGG Compound IDNot Available
Pubchem Compound ID7351
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40252
CRC / DFC (Dictionary of Food Compounds) IDCVK55-C:MHD03-O
EAFUS ID1872
Dr. Duke ID2-METHYL-PROPYL-2-METHYL-PROPIONATE|ISOBUTYL-ISOBUTYRATE
BIGG IDNot Available
KNApSAcK IDC00035117
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1007601
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
pineapple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
grape skin
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
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).