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Showing Compound Isobutyl enanthate (FDB012867)

Record Information
Version1.0
Creation date2010-04-08 22:10:24 UTC
Update date2018-05-28 23:39:47 UTC
Primary IDFDB012867
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsobutyl enanthate
DescriptionIsobutyl enanthate, also known as fema 2200 or isobutyl heptoate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Isobutyl enanthate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number7779-80-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Isobutyl enanthic acidGenerator
2-Methyl-1-propyl heptanoateHMDB
FEMA 2200HMDB
Heptanoic acid, 2-methylpropyl esterHMDB
Heptanoic acid, isobutyl esterHMDB
Iso-butyl N-heptanoateHMDB
Isobutyl heptanoateHMDB
Isobutyl heptoateHMDB
Isobutyl heptylateHMDB
2-Methylpropyl heptanoatedb_source
Iso-butyl n-heptanoatebiospider
Isobutyl enanthatedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.052 g/LALOGPS
logP4.13ALOGPS
logP3.65ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity54.19 m³·mol⁻¹ChemAxon
Polarizability23.47 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H22O2
IUPAC name2-methylpropyl heptanoate
InChI IdentifierInChI=1S/C11H22O2/c1-4-5-6-7-8-11(12)13-9-10(2)3/h10H,4-9H2,1-3H3
InChI KeyHXJOYVPESRRCDB-UHFFFAOYSA-N
Isomeric SMILESCCCCCCC(=O)OCC(C)C
Average Molecular Weight186.2912
Monoisotopic Molecular Weight186.161979948
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 DescriptorsNot Available
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 70.92%; H 11.90%; O 17.18%DFC
Melting PointNot Available
Boiling PointBoiling Pt : 208 oC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0btc-9200000000-237ef3f0ae571360d2dbJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0btc-9200000000-237ef3f0ae571360d2dbJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9200000000-5424a8bbaf1acd245847JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-7900000000-9c4860bdb00d5a40c527JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9200000000-52f683965bae17bf323fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-43861d8f9f7eea563da6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01p9-1900000000-8cd03389158b938208e4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03g0-4900000000-61f46c65c3064d9cfd65JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06xx-9200000000-772184dc9de7e89f0a62JSpectraViewer
ChemSpider ID22924
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID24516
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34458
CRC / DFC (Dictionary of Food Compounds) IDDBM10-W:HMO44-K
EAFUS ID1870
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1013481
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
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference