Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:50 UTC
Update Date2023-02-21 17:22:09 UTC
HMDB IDHMDB0032443
Secondary Accession Numbers
  • HMDB32443
Metabolite Identification
Common Name3-Hydroxynonyl acetate
Description3-Hydroxynonyl acetate, also known as 1,3-nonanediol acetate, 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 3-Hydroxynonyl acetate.
Structure
Data?1677000129
Synonyms
ValueSource
1,3-Nonanediol acetateChEBI
1,3-Nonanediol monoacetateChEBI
1,3-Nonanediol acetic acidGenerator
1,3-Nonanediol monoacetic acidGenerator
3-Hydroxynonyl acetic acidGenerator
3-Nonanol, acetateHMDB
3-Nonyl acetateHMDB
Chemical FormulaC11H22O3
Average Molecular Weight202.2906
Monoisotopic Molecular Weight202.15689457
IUPAC Name3-hydroxynonyl acetate
Traditional Name3-hydroxynonyl acetate
CAS Registry Number60826-15-5
SMILES
CCCCCCC(O)CCOC(C)=O
InChI Identifier
InChI=1S/C11H22O3/c1-3-4-5-6-7-11(13)8-9-14-10(2)12/h11,13H,3-9H2,1-2H3
InChI KeyRTYFAKSWXDNPPU-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 alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
DispositionNot Available
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 Solubility0.67 g/LALOGPS
logP2.53ALOGPS
logP2.01ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)15.19ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity55.92 m³·mol⁻¹ChemAxon
Polarizability24.38 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]+149.85231661259
DarkChem[M-H]-145.70931661259
DeepCCS[M+H]+152.64430932474
DeepCCS[M-H]-148.82530932474
DeepCCS[M-2H]-186.47630932474
DeepCCS[M+Na]+161.79630932474
AllCCS[M+H]+151.732859911
AllCCS[M+H-H2O]+148.132859911
AllCCS[M+NH4]+155.132859911
AllCCS[M+Na]+156.132859911
AllCCS[M-H]-152.032859911
AllCCS[M+Na-2H]-153.432859911
AllCCS[M+HCOO]-154.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Hydroxynonyl acetateCCCCCCC(O)CCOC(C)=O2241.3Standard polar33892256
3-Hydroxynonyl acetateCCCCCCC(O)CCOC(C)=O1447.0Standard non polar33892256
3-Hydroxynonyl acetateCCCCCCC(O)CCOC(C)=O1512.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Hydroxynonyl acetate,1TMS,isomer #1CCCCCCC(CCOC(C)=O)O[Si](C)(C)C1520.0Semi standard non polar33892256
3-Hydroxynonyl acetate,1TBDMS,isomer #1CCCCCCC(CCOC(C)=O)O[Si](C)(C)C(C)(C)C1752.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxynonyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-9400000000-10a16182dd39b4cca0b62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxynonyl acetate GC-MS (1 TMS) - 70eV, Positivesplash10-000f-9310000000-ae6c43616a6b72c53eb12017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxynonyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxynonyl 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 - 3-Hydroxynonyl acetate 10V, Positive-QTOFsplash10-0f79-2940000000-cba6763a76a63dfcc1f32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxynonyl acetate 20V, Positive-QTOFsplash10-002u-6910000000-ab78f1071ad8c4c829682016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxynonyl acetate 40V, Positive-QTOFsplash10-052f-9100000000-30c5e6c58340cdf915122016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxynonyl acetate 10V, Negative-QTOFsplash10-0udl-6590000000-978d148ef352f1f0bf432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxynonyl acetate 20V, Negative-QTOFsplash10-0a4i-9310000000-2c10616e7777f652d9882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxynonyl acetate 40V, Negative-QTOFsplash10-0a4l-9100000000-014ea984d4d2b715e7762016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxynonyl acetate 10V, Negative-QTOFsplash10-0pb9-9460000000-f6070ead13e9f863e6442021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxynonyl acetate 20V, Negative-QTOFsplash10-0bt9-8900000000-5dee9113d99c48bd7ea52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxynonyl acetate 40V, Negative-QTOFsplash10-0a4i-9200000000-aa34b480c4b98ae41a102021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxynonyl acetate 10V, Positive-QTOFsplash10-0fy9-9510000000-4f343f44035be092f0762021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxynonyl acetate 20V, Positive-QTOFsplash10-006x-9000000000-bffb14a929220b142a462021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxynonyl acetate 40V, Positive-QTOFsplash10-052f-9000000000-849fc0de8dcf5c64c3d52021-09-25Wishart 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+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 IDFDB016746
KNApSAcK IDNot Available
Chemspider ID204280
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound234237
PDB IDNot Available
ChEBI ID149579
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.