Record Information
Version1.0
Creation date2010-04-08 22:14:39 UTC
Update date2018-01-23 20:07:57 UTC
Primary IDFDB019882
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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 an extremely weak basic (essentially neutral) compound (based on its pKa). 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.
CAS Number2349-13-5
Structure
Thumb
Synonyms
SynonymSource
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
Calcium dioxideChEBI
CalciumperoxidChEBI
Cyc-cao2ChEBI
KalziumperoxidChEBI
[3,5,7,4'-Tetrahydroxyflavan-(4->8)]2-3,4,5,7,4'-pentahydroxyflavanHMDB
[4,8'':4'',8''''-terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol, 8ciHMDB
Didodecyl thiobispropanoic acidGenerator
3,3'-Thiobispropionic acid, didodecyl esterHMDB
Carstab DLTDPHMDB
Neganox DLTPHMDB
Propanoic acid, 3,3'-thiobis-, 1,1'-didodecyl esterHMDB
Propanoic acid, 3,3'-thiobis-, didodecyl ester (9ci)HMDB
Propionic acid, 3,3'-thiodi-, didodecyl esterHMDB
Thiodipropionic acid didodecyl esterHMDB
Thiodipropionic acid dilauryl esterHMDB
Tyox bHMDB
PTDEHMDB
Propanoic acid 3,3'-thiobis(didodecyl) esterHMDB
4-EthylcatecholHMDB
4-EthylpyrocatecholHMDB
4-Ethylpyrocatechol, 8ciHMDB
-heptyl iso-butyratebiospider
Heptyl 2-methylpropanoatedb_source
N-heptyl iso-butyratebiospider
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H22O2
IUPAC nameheptyl 2-methylpropanoate
InChI IdentifierInChI=1S/C11H22O2/c1-4-5-6-7-8-9-13-11(12)10(2)3/h10H,4-9H2,1-3H3
InChI KeyRFDUMBPGZUIKOG-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCOC(=O)C(C)C
Average Molecular Weight186.2912
Monoisotopic Molecular Weight186.161979948
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 DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

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 PointBp10 98°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd1515 0.86DFC
Refractive Indexn20D 1.4190DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0596-9000000000-5dbbf52836e457833bc1View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0596-9000000000-5dbbf52836e457833bc1View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9100000000-9769219bf049e7988ffbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-6900000000-f1e6712d782124be2c72View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006t-9100000000-3388e49366e8b936e5bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0596-9000000000-f72eac67f2e3de7ed74dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-4900000000-5fc2e57e4f2254948d06View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9200000000-ab3d9765ef4c22e15d11View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000000000-d4eb70f0d9f917b15546View in MoNA
ChemSpider ID55243
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61304
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40171
CRC / DFC (Dictionary of Food Compounds) IDCVK55-C:MDY59-I
EAFUS ID1605
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1008521
SuperScent ID61304
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
orange
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
grape
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
pear
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
raspberry
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  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.
warm
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cherry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apricot
  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