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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:38 UTC
Update Date2023-02-21 17:22:05 UTC
HMDB IDHMDB0032406
Secondary Accession Numbers
  • HMDB32406
Metabolite Identification
Common Name5-Methylhexyl acetate
Description5-Methylhexyl acetate 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). Based on a literature review very few articles have been published on 5-Methylhexyl acetate.
Structure
Data?1677000125
Synonyms
ValueSource
5-Methylhexyl acetic acidGenerator
Acetic acid, C6-8-branched alkyl estersHMDB
Chemical FormulaC9H18O2
Average Molecular Weight158.238
Monoisotopic Molecular Weight158.13067982
IUPAC Name5-methylhexyl acetate
Traditional Name5-methylhexyl acetate
CAS Registry Number90438-79-2
SMILES
CC(C)CCCCOC(C)=O
InChI Identifier
InChI=1S/C9H18O2/c1-8(2)6-4-5-7-11-9(3)10/h8H,4-7H2,1-3H3
InChI KeyOOYBITFWBADNKC-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 effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.17 g/LALOGPS
logP3.31ALOGPS
logP2.42ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity45.04 m³·mol⁻¹ChemAxon
Polarizability19.4 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.02831661259
DarkChem[M-H]-134.05431661259
DeepCCS[M+H]+141.03830932474
DeepCCS[M-H]-138.33130932474
DeepCCS[M-2H]-174.93630932474
DeepCCS[M+Na]+150.12330932474
AllCCS[M+H]+138.832859911
AllCCS[M+H-H2O]+134.932859911
AllCCS[M+NH4]+142.532859911
AllCCS[M+Na]+143.532859911
AllCCS[M-H]-141.132859911
AllCCS[M+Na-2H]-143.232859911
AllCCS[M+HCOO]-145.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Methylhexyl acetateCC(C)CCCCOC(C)=O1341.4Standard polar33892256
5-Methylhexyl acetateCC(C)CCCCOC(C)=O1078.0Standard non polar33892256
5-Methylhexyl acetateCC(C)CCCCOC(C)=O1096.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methylhexyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-3b61ccf6386d2e1a3ac62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methylhexyl acetate 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 - 5-Methylhexyl acetate 10V, Positive-QTOFsplash10-0a4i-4900000000-deed1dbe053905a08bcc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylhexyl acetate 20V, Positive-QTOFsplash10-052b-9200000000-e9e583eaf4c3412e567f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylhexyl acetate 40V, Positive-QTOFsplash10-052f-9000000000-f099f07c1845c6d363aa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylhexyl acetate 10V, Negative-QTOFsplash10-0a4i-5900000000-9d2002ea5b7daf62f8fb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylhexyl acetate 20V, Negative-QTOFsplash10-0a4i-9300000000-97b8abb9dc9a3f32636c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylhexyl acetate 40V, Negative-QTOFsplash10-0a4l-9000000000-b588d58770a493d042a92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylhexyl acetate 10V, Positive-QTOFsplash10-0a4j-9000000000-86c294606f773915cc342021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylhexyl acetate 20V, Positive-QTOFsplash10-0a4i-9000000000-99278d4dba13d42cb3ae2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylhexyl acetate 40V, Positive-QTOFsplash10-0a5c-9000000000-157a0108af57dee42a062021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylhexyl acetate 10V, Negative-QTOFsplash10-014i-0900000000-79bd30fe771448dfe3b32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylhexyl acetate 20V, Negative-QTOFsplash10-0a4i-9300000000-d264504115bf95a89bdb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylhexyl acetate 40V, Negative-QTOFsplash10-0a4l-9000000000-a62b65fb1e134fb837a92021-09-22Wishart 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 IDFDB009841
KNApSAcK IDNot Available
Chemspider ID11220157
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22182954
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .