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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:42:52 UTC
Update Date2019-07-23 06:31:40 UTC
HMDB IDHMDB0040171
Secondary Accession Numbers
  • HMDB40171
Metabolite Identification
Common NameHeptyl 2-methylpropanoate
DescriptionHeptyl 2-methylpropanoate, also known as -heptyl iso-butyrate or fema 2550, 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). Heptyl 2-methylpropanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). Heptyl 2-methylpropanoate is a sweet, apple, and apricot tasting compound. Outside of the human body, Heptyl 2-methylpropanoate has been detected, but not quantified in, alcoholic beverages. This could make heptyl 2-methylpropanoate a potential biomarker for the consumption of these foods.
Structure
Data?1563863500
Synonyms
ValueSource
Heptyl 2-methylpropanoic acidGenerator
-Heptyl iso-butyrateHMDB
FEMA 2550HMDB
Heptyi isobutyrateHMDB
Heptyl iobutyrateHMDB
Heptyl isobutanoateHMDB
Heptyl isobutyrateHMDB
Isobutyric acid, heptyl esterHMDB
N-Heptyl iso-butyrateHMDB
Propanoic acid, 2-methyl-, heptyl esterHMDB
Chemical FormulaC11H22O2
Average Molecular Weight186.2912
Monoisotopic Molecular Weight186.161979948
IUPAC Nameheptyl 2-methylpropanoate
Traditional Nameheptyl 2-methylpropanoate
CAS Registry Number2349-13-5
SMILES
CCCCCCCOC(=O)C(C)C
InChI Identifier
InChI=1S/C11H22O2/c1-4-5-6-7-8-9-13-11(12)10(2)3/h10H,4-9H2,1-3H3
InChI KeyRFDUMBPGZUIKOG-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 DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.04 g/LALOGPS
logP4.35ALOGPS
logP3.82ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity54.29 m³·mol⁻¹ChemAxon
Polarizability23.65 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0596-9000000000-5dbbf52836e457833bc1Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0596-9000000000-5dbbf52836e457833bc1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9100000000-9769219bf049e7988ffbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-6900000000-f1e6712d782124be2c72Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006t-9100000000-3388e49366e8b936e5bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0596-9000000000-f72eac67f2e3de7ed74dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-4900000000-5fc2e57e4f2254948d06Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9200000000-ab3d9765ef4c22e15d11Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000000000-d4eb70f0d9f917b15546Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019882
KNApSAcK IDNot Available
Chemspider ID55243
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61304
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .