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Showing Compound Hexyl 2-methylpropanoate (FDB017000)

Record Information
Version1.0
Creation date2010-04-08 22:12:46 UTC
Update date2020-09-17 15:31:14 UTC
Primary IDFDB017000
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHexyl 2-methylpropanoate
DescriptionHexyl 2-methylpropanoate, also known as Hexyl isobutyrate, 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). Hexyl 2-methylpropanoate is neutral compound. Hexyl 2-methylpropanoate has a sweet, apple, and berry taste. Hexyl 2-methylpropanoate is found in highest concentrations in milk (cow). Hexyl 2-methylpropanoate has also been detected in evergreen blackberries. This could make hexyl 2-methylpropanoate a potential biomarker for the consumption of these foods. Hexyl 2-methylpropanoate is also found in giant hogweed (Heracleum mantegazzianum) essential oil (PMID: 30682808).
CAS Number2349-07-7
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
Hexyl 2-methylpropanoic acidGenerator
(Phenylmethyl)-penicillinHMDB
(Phenylmethyl)-penicillinic acidHMDB
(Phenylmethyl)penicillinHMDB
(Phenylmethyl)penicillinic acidHMDB
1-Hexyl isobutyrateHMDB
AbbocillinHMDB
BenzopenicillinHMDB
Benzyl-6-aminopenicillinic acidHMDB
Benzyl-penicillinic acidHMDB
BenzylpenicillinHMDB
Benzylpenicillin gHMDB
Benzylpenicillinic acidHMDB
Caproyl isobutyrateHMDB
CilloralHMDB
CilopenHMDB
Compocillin gHMDB
CosmopenHMDB
DropcillinHMDB
Free benzylpenicillinHMDB
Free penicillin gHMDB
Free penicillin IIHMDB
GalofakHMDB
GelacillinHMDB
Hexyl isobutanoateHMDB
Hexyl isobutyrateHMDB
Isobutyric acid, hexyl esterHMDB
LiquacillinHMDB
N-Hexyl isobutanoateHMDB
N-Hexyl isobutyrateHMDB
PenicillinHMDB
Penicillin gHMDB
Penicillin g potassium saltHMDB
PentidsHMDB
PharmacillinHMDB
Phenylacetamidopenicillanic acidHMDB
PradupenHMDB
Specilline gHMDB
(phenylmethyl)penicillinbiospider
(phenylmethyl)penicillinic acidbiospider
Hexyl 2-methylpropanoatedb_source
N-hexyl isobutanoatebiospider
N-hexyl isobutyratebiospider
Penicillin, (phenylmethyl)-biospider
Penicillinic acid, (phenylmethyl)-biospider
Penicillinic acid, benzyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP3.9ALOGPS
logP3.38ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.69 m³·mol⁻¹ChemAxon
Polarizability21.56 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H20O2
IUPAC namehexyl 2-methylpropanoate
InChI IdentifierInChI=1S/C10H20O2/c1-4-5-6-7-8-12-10(11)9(2)3/h9H,4-8H2,1-3H3
InChI KeyCYHBDKTZDLSRMY-UHFFFAOYSA-N
Isomeric SMILESCCCCCCOC(=O)C(C)C
Average Molecular Weight172.2646
Monoisotopic Molecular Weight172.146329884
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

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 69.72%; H 11.70%; O 18.58%DFC
Melting PointNot Available
Boiling PointBp 199°DFC
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSHexyl 2-methylpropanoate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-e382ce27aa50afae3581Spectrum
GC-MSHexyl 2-methylpropanoate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-e382ce27aa50afae3581Spectrum
Predicted GC-MSHexyl 2-methylpropanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dl-9100000000-a0e9f7833d3b1286f40bSpectrum
Predicted GC-MSHexyl 2-methylpropanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-6900000000-a8f2d460f863d9c3ec1eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0079-9100000000-e71026d12d04cc85305cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0596-9000000000-10a1787fbdb8f44fbe95Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-4900000000-83e5fa2724344f0ee3f7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9200000000-36899d22f3bbf5131183Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000000000-e7ec1507d0ab0dbb0200Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fk9-0900000000-15ed782e493985848e44Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-05080a392f2542f3266eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000000000-22b04bd6d5908cb62cfeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0076-9000000000-aa593ef277e6555f4517Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fkc-9200000000-55cd97b5b109bbde5700Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-a7d0944ff5bff3aa95a8Spectrum
NMRNot Available
ChemSpider ID15988
ChEMBL IDCHEMBL3187477
KEGG Compound IDNot Available
Pubchem Compound ID16872
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37849
CRC / DFC (Dictionary of Food Compounds) IDCVK55-C:KVW04-E
EAFUS ID1686
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1008581
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
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.
apple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pear
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
wine
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
grape
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ripe
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
berry
  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