Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:42:52 UTC
Update Date2021-10-13 08:25:05 UTC
HMDB IDHMDB0040171
Secondary Accession Numbers
  • HMDB40171
Metabolite Identification
Common NameHeptyl 2-methylpropanoate
DescriptionHeptyl 2-methylpropanoate 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 a sweet, apple, and apricot tasting compound. 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. Based on a literature review very few articles have been published on Heptyl 2-methylpropanoate.
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

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point212.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility12.56 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.196 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.04 g/LALOGPS
logP10(4.35) g/LALOGPS
logP10(3.82) g/LChemAxon
logS10(-3.7) g/LALOGPS
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
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+144.48531661259
DarkChem[M-H]-143.2131661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Heptyl 2-methylpropanoate EI-B (Non-derivatized)splash10-0596-9000000000-5dbbf52836e457833bc12017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Heptyl 2-methylpropanoate EI-B (Non-derivatized)splash10-0596-9000000000-5dbbf52836e457833bc12018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Heptyl 2-methylpropanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9100000000-9769219bf049e7988ffb2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Heptyl 2-methylpropanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl 2-methylpropanoate 10V, Positive-QTOFsplash10-000i-6900000000-f1e6712d782124be2c722016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl 2-methylpropanoate 20V, Positive-QTOFsplash10-006t-9100000000-3388e49366e8b936e5bc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl 2-methylpropanoate 40V, Positive-QTOFsplash10-0596-9000000000-f72eac67f2e3de7ed74d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl 2-methylpropanoate 10V, Negative-QTOFsplash10-000i-4900000000-5fc2e57e4f2254948d062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl 2-methylpropanoate 20V, Negative-QTOFsplash10-000i-9200000000-ab3d9765ef4c22e15d112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl 2-methylpropanoate 40V, Negative-QTOFsplash10-000i-9000000000-d4eb70f0d9f917b155462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl 2-methylpropanoate 10V, Positive-QTOFsplash10-0a4l-9000000000-0a0d775623f10b07e4162021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl 2-methylpropanoate 20V, Positive-QTOFsplash10-00dl-9000000000-fe8c9684ae20c34b2bf82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl 2-methylpropanoate 40V, Positive-QTOFsplash10-0a4l-9000000000-fc6cd284e51397a721152021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl 2-methylpropanoate 10V, Negative-QTOFsplash10-00kr-0900000000-135bca30a90bbab738212021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl 2-methylpropanoate 20V, Negative-QTOFsplash10-000i-9000000000-64d5472b0b097def08fa2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl 2-methylpropanoate 40V, Negative-QTOFsplash10-000i-9000000000-c30b3aa13243112874452021-09-24Wishart LabView Spectrum
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 IDNot Available
Good Scents IDrw1008521
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.. .