Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:55:58 UTC
Update Date2023-02-21 17:23:55 UTC
HMDB IDHMDB0034137
Secondary Accession Numbers
  • HMDB34137
Metabolite Identification
Common NameOctyl 2-methylpropanoate
DescriptionOctyl 2-methylpropanoate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a significant number of articles have been published on Octyl 2-methylpropanoate.
Structure
Data?1677000235
Synonyms
ValueSource
Octyl 2-methylpropanoic acidGenerator
Acetyl 2-methylpropanoateHMDB
Caprylyl isobutyrateHMDB
FEMA 2808HMDB
Isobutyric acid, octyl esterHMDB
Isobutyric acid, octyl ester (6ci,7ci,8ci)HMDB
N-Octyl isobutyrateHMDB
Octyl isobutanoateHMDB
Octyl isobutyrateHMDB
Propanoic acid, 2-methyl-, acetyl esterHMDB
Propanoic acid, 2-methyl-, octyl esterHMDB
Chemical FormulaC12H24O2
Average Molecular Weight200.3178
Monoisotopic Molecular Weight200.177630012
IUPAC Nameoctyl 2-methylpropanoate
Traditional Nameoctyl 2-methylpropanoate
CAS Registry Number109-15-9
SMILES
CCCCCCCCOC(=O)C(C)C
InChI Identifier
InChI=1S/C12H24O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h11H,4-10H2,1-3H3
InChI KeyPQCYCHFQWMNQRJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty alcohol esters
Alternative Parents
Substituents
  • Fatty alcohol 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 Descriptors
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point236.00 to 238.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP4.705 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.011 g/LALOGPS
logP4.83ALOGPS
logP4.27ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity58.89 m³·mol⁻¹ChemAxon
Polarizability25.77 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]+150.59131661259
DarkChem[M-H]-146.62431661259
DeepCCS[M+H]+156.74630932474
DeepCCS[M-H]-152.76530932474
DeepCCS[M-2H]-190.6530932474
DeepCCS[M+Na]+166.29630932474
AllCCS[M+H]+152.532859911
AllCCS[M+H-H2O]+149.032859911
AllCCS[M+NH4]+155.832859911
AllCCS[M+Na]+156.832859911
AllCCS[M-H]-154.532859911
AllCCS[M+Na-2H]-156.032859911
AllCCS[M+HCOO]-157.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Octyl 2-methylpropanoateCCCCCCCCOC(=O)C(C)C1569.0Standard polar33892256
Octyl 2-methylpropanoateCCCCCCCCOC(=O)C(C)C1335.9Standard non polar33892256
Octyl 2-methylpropanoateCCCCCCCCOC(=O)C(C)C1359.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Octyl 2-methylpropanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9200000000-2c39357f35a73527a3ce2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octyl 2-methylpropanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octyl 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 - Octyl 2-methylpropanoate 10V, Positive-QTOFsplash10-0udi-4490000000-da4f75fed5dc958372e12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl 2-methylpropanoate 20V, Positive-QTOFsplash10-03k9-9710000000-62340681fdcba7068a8f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl 2-methylpropanoate 40V, Positive-QTOFsplash10-0596-9000000000-e5c921559b2e9dc11cfa2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl 2-methylpropanoate 10V, Negative-QTOFsplash10-0002-3900000000-ea999d19780e692909da2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl 2-methylpropanoate 20V, Negative-QTOFsplash10-000i-9300000000-a47489a8eb32ef8bffcf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl 2-methylpropanoate 40V, Negative-QTOFsplash10-000i-9000000000-68b83adfc482afac1edf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl 2-methylpropanoate 10V, Negative-QTOFsplash10-002b-1900000000-94922c8664981167e0b72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl 2-methylpropanoate 20V, Negative-QTOFsplash10-000i-9300000000-70ba5187b075203952e12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl 2-methylpropanoate 40V, Negative-QTOFsplash10-000i-9100000000-40e8e60cd7ca7574258b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl 2-methylpropanoate 10V, Positive-QTOFsplash10-00dl-9110000000-1ad81ddd6f02fcaab9622021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl 2-methylpropanoate 20V, Positive-QTOFsplash10-05fu-9000000000-9daf7766b88a1d1152652021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl 2-methylpropanoate 40V, Positive-QTOFsplash10-0a4l-9000000000-f62849de2fc2999247602021-09-24Wishart 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 IDFDB012412
KNApSAcK IDNot Available
Chemspider ID54984
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61024
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1029281
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.