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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:06:29 UTC
Update Date2023-02-21 17:26:06 UTC
HMDB IDHMDB0037849
Secondary Accession Numbers
  • HMDB37849
Metabolite Identification
Common NameHexyl 2-methylpropanoate
DescriptionHexyl 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). Hexyl 2-methylpropanoate is a sweet, apple, and berry tasting compound. Hexyl 2-methylpropanoate is found, on average, in the highest concentration within milk (cow). Hexyl 2-methylpropanoate has also been detected, but not quantified in, blackberries (Rubus) and evergreen blackberries (Rubus laciniatus). This could make hexyl 2-methylpropanoate a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Hexyl 2-methylpropanoate.
Structure
Data?1677000366
Synonyms
ValueSource
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
Chemical FormulaC10H20O2
Average Molecular Weight172.2646
Monoisotopic Molecular Weight172.146329884
IUPAC Namehexyl 2-methylpropanoate
Traditional Namehexyl 2-methylpropanoate
CAS Registry Number2349-07-7
SMILES
CCCCCCOC(=O)C(C)C
InChI Identifier
InChI=1S/C10H20O2/c1-4-5-6-7-8-12-10(11)9(2)3/h9H,4-8H2,1-3H3
InChI KeyCYHBDKTZDLSRMY-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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point198.00 to 199.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP3.686 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.9831661259
DarkChem[M-H]-137.74131661259
DeepCCS[M+H]+148.35730932474
DeepCCS[M-H]-144.6230932474
DeepCCS[M-2H]-182.54930932474
DeepCCS[M+Na]+157.94930932474
AllCCS[M+H]+143.532859911
AllCCS[M+H-H2O]+139.732859911
AllCCS[M+NH4]+146.932859911
AllCCS[M+Na]+148.032859911
AllCCS[M-H]-145.432859911
AllCCS[M+Na-2H]-147.332859911
AllCCS[M+HCOO]-149.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Hexyl 2-methylpropanoateCCCCCCOC(=O)C(C)C1368.4Standard polar33892256
Hexyl 2-methylpropanoateCCCCCCOC(=O)C(C)C1128.7Standard non polar33892256
Hexyl 2-methylpropanoateCCCCCCOC(=O)C(C)C1163.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Hexyl 2-methylpropanoate EI-B (Non-derivatized)splash10-0006-9000000000-e382ce27aa50afae35812017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hexyl 2-methylpropanoate EI-B (Non-derivatized)splash10-0006-9000000000-e382ce27aa50afae35812018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexyl 2-methylpropanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9100000000-a0e9f7833d3b1286f40b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexyl 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 - Hexyl 2-methylpropanoate 10V, Positive-QTOFsplash10-00di-6900000000-a8f2d460f863d9c3ec1e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2-methylpropanoate 20V, Positive-QTOFsplash10-0079-9100000000-e71026d12d04cc85305c2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2-methylpropanoate 40V, Positive-QTOFsplash10-0596-9000000000-10a1787fbdb8f44fbe952016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2-methylpropanoate 10V, Negative-QTOFsplash10-00di-4900000000-83e5fa2724344f0ee3f72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2-methylpropanoate 20V, Negative-QTOFsplash10-000i-9200000000-36899d22f3bbf51311832016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2-methylpropanoate 40V, Negative-QTOFsplash10-000i-9000000000-e7ec1507d0ab0dbb02002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2-methylpropanoate 10V, Negative-QTOFsplash10-0fk9-0900000000-15ed782e493985848e442021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2-methylpropanoate 20V, Negative-QTOFsplash10-000i-9000000000-05080a392f2542f3266e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2-methylpropanoate 40V, Negative-QTOFsplash10-000i-9000000000-22b04bd6d5908cb62cfe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2-methylpropanoate 10V, Positive-QTOFsplash10-0076-9000000000-aa593ef277e6555f45172021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2-methylpropanoate 20V, Positive-QTOFsplash10-0fkc-9200000000-55cd97b5b109bbde57002021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2-methylpropanoate 40V, Positive-QTOFsplash10-0006-9000000000-a7d0944ff5bff3aa95a82021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB017000
KNApSAcK IDNot Available
Chemspider ID15988
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16872
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1008581
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Wiese B, Martin K: Determination of benzylpenicillin in plasma and lymph at the ng ml-1 level by reversed-phase liquid chromatography in combination with digital subtraction chromatography technique. J Pharm Biomed Anal. 1989;7(1):107-18. [PubMed:2488601 ]
  2. TRENNER NR, BUHS RP: A crystalline form of benzylpenicillinic acid. J Am Chem Soc. 1948 Sep;70(9):2897-2900. [PubMed:18882518 ]
  3. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .