Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:19:00 UTC
Update Date2022-03-07 02:55:36 UTC
HMDB IDHMDB0038034
Secondary Accession Numbers
  • HMDB38034
Metabolite Identification
Common NameNonyl isovalerate
DescriptionNonyl isovalerate 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 small amount of articles have been published on Nonyl isovalerate.
Structure
Data?1563863130
Synonyms
ValueSource
Nonyl isovaleric acidGenerator
Butanoic acid, 3-methyl-, nonyl esterHMDB
FEMA 2791HMDB
Isovaleric acid, nonyl esterHMDB
Nonyl 3-methylbutanoateHMDB
Nonyl isopentanoateHMDB
Nonyl isovalerianateHMDB
Chemical FormulaC14H28O2
Average Molecular Weight228.3709
Monoisotopic Molecular Weight228.20893014
IUPAC Namenonyl 3-methylbutanoate
Traditional Namenonyl 3-methylbutanoate
CAS Registry Number7786-47-2
SMILES
CCCCCCCCCOC(=O)CC(C)C
InChI Identifier
InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-16-14(15)12-13(2)3/h13H,4-12H2,1-3H3
InChI KeyJHKZVDVMXZGMOX-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
  • 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 Point264.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.42 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.724 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0014 g/LALOGPS
logP5.49ALOGPS
logP4.9ChemAxon
logS-5.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity68.07 m³·mol⁻¹ChemAxon
Polarizability29.59 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+157.27831661259
DarkChem[M-H]-155.9931661259
DeepCCS[M+H]+165.69730932474
DeepCCS[M-H]-161.67730932474
DeepCCS[M-2H]-199.36830932474
DeepCCS[M+Na]+175.03230932474
AllCCS[M+H]+162.532859911
AllCCS[M+H-H2O]+159.332859911
AllCCS[M+NH4]+165.632859911
AllCCS[M+Na]+166.432859911
AllCCS[M-H]-162.732859911
AllCCS[M+Na-2H]-164.132859911
AllCCS[M+HCOO]-165.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Nonyl isovalerateCCCCCCCCCOC(=O)CC(C)C1740.3Standard polar33892256
Nonyl isovalerateCCCCCCCCCOC(=O)CC(C)C1522.9Standard non polar33892256
Nonyl isovalerateCCCCCCCCCOC(=O)CC(C)C1564.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Nonyl isovalerate EI-B (Non-derivatized)splash10-0pbc-9100000000-e1bb60b47fa5dacf8a5d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Nonyl isovalerate EI-B (Non-derivatized)splash10-0pbc-9100000000-e1bb60b47fa5dacf8a5d2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nonyl isovalerate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-9200000000-c665bf38899934e090ca2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nonyl isovalerate 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 - Nonyl isovalerate 10V, Positive-QTOFsplash10-004i-5590000000-d362b2e6b076f5a8a6ca2016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonyl isovalerate 20V, Positive-QTOFsplash10-004i-9610000000-7e3ff49d438fd1fff4f32016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonyl isovalerate 40V, Positive-QTOFsplash10-0a4l-9100000000-d1385a7f2e86503685dd2016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonyl isovalerate 10V, Negative-QTOFsplash10-0059-7490000000-11c84ae70ca6567919322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonyl isovalerate 20V, Negative-QTOFsplash10-0ugi-9810000000-cca01748141cff1f6cfa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonyl isovalerate 40V, Negative-QTOFsplash10-0a59-9300000000-8db89f40af8bc83da0242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonyl isovalerate 10V, Positive-QTOFsplash10-0fbi-9420000000-b5e96ae4bdd2cb4194522021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonyl isovalerate 20V, Positive-QTOFsplash10-052u-9100000000-4aa415e4f37eed9979ee2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonyl isovalerate 40V, Positive-QTOFsplash10-0a4l-9000000000-dce69d35d774bb8148b72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonyl isovalerate 10V, Negative-QTOFsplash10-004i-0690000000-65830b476c4fd660655b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonyl isovalerate 20V, Negative-QTOFsplash10-0ugi-6930000000-f1f1146064f4e731755d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonyl isovalerate 40V, Negative-QTOFsplash10-0006-9600000000-9adaa9576ceca29328732021-09-24Wishart 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 IDFDB017244
KNApSAcK IDNot Available
Chemspider ID4576435
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5463914
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1033321
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.