Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:35:55 UTC
Update Date2023-02-21 17:26:53 UTC
HMDB IDHMDB0039215
Secondary Accession Numbers
  • HMDB39215
Metabolite Identification
Common NameHexyl 2-methylbutanoate
DescriptionHexyl 2-methylbutanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Hexyl 2-methylbutanoate.
Structure
Data?1677000413
Synonyms
ValueSource
Hexyl 2-methylbutanoic acidGenerator
2-Methylbutanoic acid, N-hexyl esterHMDB
BromoacetylcarnitineHMDB
Butanoic acid, 2-methyl-, hexyl esterHMDB
Butyric acid, 2-methyl-, hexyl esterHMDB
FEMA 3499HMDB
Hexyl 2-methylbutyrateHMDB
N-Hexyl 2-methyl butyrateHMDB
N-Hexyl 2-methylbutanoateHMDB
Chemical FormulaC11H22O2
Average Molecular Weight186.2912
Monoisotopic Molecular Weight186.161979948
IUPAC Namehexyl 2-methylbutanoate
Traditional Namehexyl 2-methylbutanoate
CAS Registry Number10032-15-2
SMILES
CCCCCCOC(=O)C(C)CC
InChI Identifier
InChI=1S/C11H22O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h10H,4-9H2,1-3H3
InChI KeyYUECNVSODFDKOQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • 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
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point105.00 °C. @ 30.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP4.196 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.053 g/LALOGPS
logP4.1ALOGPS
logP3.82ChemAxon
logS-3.6ALOGPS
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
Polarizability23.41 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]+145.18331661259
DarkChem[M-H]-142.11931661259
DeepCCS[M+H]+151.76930932474
DeepCCS[M-H]-148.48230932474
DeepCCS[M-2H]-185.8130932474
DeepCCS[M+Na]+161.35530932474
AllCCS[M+H]+148.632859911
AllCCS[M+H-H2O]+145.032859911
AllCCS[M+NH4]+152.032859911
AllCCS[M+Na]+153.032859911
AllCCS[M-H]-149.432859911
AllCCS[M+Na-2H]-151.132859911
AllCCS[M+HCOO]-153.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Hexyl 2-methylbutanoateCCCCCCOC(=O)C(C)CC1446.7Standard polar33892256
Hexyl 2-methylbutanoateCCCCCCOC(=O)C(C)CC1225.9Standard non polar33892256
Hexyl 2-methylbutanoateCCCCCCOC(=O)C(C)CC1261.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Hexyl 2-methylbutanoate EI-B (Non-derivatized)splash10-0pbc-9100000000-1821ad6839ddf9e7fae22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hexyl 2-methylbutanoate EI-B (Non-derivatized)splash10-0pbc-9100000000-1821ad6839ddf9e7fae22018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexyl 2-methylbutanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-052r-9100000000-c9a5b73d57db0b4c164b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexyl 2-methylbutanoate 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-methylbutanoate 10V, Positive-QTOFsplash10-000i-6900000000-74cf23d763fd5d09ce082016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2-methylbutanoate 20V, Positive-QTOFsplash10-000i-9200000000-7afbe243cddc743db4b52016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2-methylbutanoate 40V, Positive-QTOFsplash10-0ap3-9000000000-e0a5251374f95bb682162016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2-methylbutanoate 10V, Negative-QTOFsplash10-000i-2900000000-3777af414fc82f7025a22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2-methylbutanoate 20V, Negative-QTOFsplash10-0udr-6900000000-db7024a687931807192f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2-methylbutanoate 40V, Negative-QTOFsplash10-0a4i-9100000000-8fc817cabbf0abda4ee42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2-methylbutanoate 10V, Negative-QTOFsplash10-0f79-0900000000-d038fe82222dc881729b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2-methylbutanoate 20V, Negative-QTOFsplash10-0udi-2900000000-0e5e71032d84f7c90b172021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2-methylbutanoate 40V, Negative-QTOFsplash10-0zfr-9200000000-34ca308900238f0736992021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2-methylbutanoate 10V, Positive-QTOFsplash10-052r-9300000000-09da3824d61ef380bf3d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2-methylbutanoate 20V, Positive-QTOFsplash10-000i-9100000000-a96c0b63c187650a79252021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl 2-methylbutanoate 40V, Positive-QTOFsplash10-0a4l-9000000000-03e68d237075e724478e2021-09-24Wishart 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
  • Extracellular
  • 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 IDFDB018747
KNApSAcK IDC00035642
Chemspider ID23221
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24838
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1024372
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.