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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:34 UTC
Update Date2023-02-21 17:20:01 UTC
HMDB IDHMDB0031198
Secondary Accession Numbers
  • HMDB31198
Metabolite Identification
Common Name(±)-3,5,5-Trimethyl-1-hexanol
Description(±)-3,5,5-Trimethyl-1-hexanol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, (±)-3,5,5-trimethyl-1-hexanol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on (±)-3,5,5-Trimethyl-1-hexanol.
Structure
Data?1677000001
Synonyms
ValueSource
3,5,5-Trimethyl-1-hexanolMeSH
Chemical FormulaC9H20O
Average Molecular Weight144.2545
Monoisotopic Molecular Weight144.151415262
IUPAC Name3,5,5-trimethylhexan-1-ol
Traditional Nameisononyl alcohol
CAS Registry NumberNot Available
SMILES
CC(CCO)CC(C)(C)C
InChI Identifier
InChI=1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3
InChI KeyBODRLKRKPXBDBN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • 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 PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.6 g/LALOGPS
logP3.44ALOGPS
logP2.57ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)17.11ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity44.91 m³·mol⁻¹ChemAxon
Polarizability18.57 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]+132.0131661259
DarkChem[M-H]-130.05331661259
DeepCCS[M+H]+139.17330932474
DeepCCS[M-H]-136.02530932474
DeepCCS[M-2H]-172.79830932474
DeepCCS[M+Na]+148.33430932474
AllCCS[M+H]+134.032859911
AllCCS[M+H-H2O]+130.032859911
AllCCS[M+NH4]+137.732859911
AllCCS[M+Na]+138.732859911
AllCCS[M-H]-138.032859911
AllCCS[M+Na-2H]-140.632859911
AllCCS[M+HCOO]-143.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(??)-3,5,5-Trimethyl-1-hexanolCC(CCO)CC(C)(C)C1515.1Standard polar33892256
(??)-3,5,5-Trimethyl-1-hexanolCC(CCO)CC(C)(C)C1008.9Standard non polar33892256
(??)-3,5,5-Trimethyl-1-hexanolCC(CCO)CC(C)(C)C1055.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(??)-3,5,5-Trimethyl-1-hexanol,1TMS,isomer #1CC(CCO[Si](C)(C)C)CC(C)(C)C1133.4Semi standard non polar33892256
(??)-3,5,5-Trimethyl-1-hexanol,1TBDMS,isomer #1CC(CCO[Si](C)(C)C(C)(C)C)CC(C)(C)C1352.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol EI-B (Non-derivatized)splash10-0a4i-9100000000-8513141d155edfd64da12017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol CI-B (Non-derivatized)splash10-00di-9000000000-c0f74de8c741f545c3e42017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol EI-B (Non-derivatized)splash10-0a4i-9000000000-32d5af9fae2189a99b782017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol EI-B (Non-derivatized)splash10-0a4i-9100000000-8513141d155edfd64da12018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol CI-B (Non-derivatized)splash10-00di-9000000000-c0f74de8c741f545c3e42018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol EI-B (Non-derivatized)splash10-0a4i-9000000000-32d5af9fae2189a99b782018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fs-9100000000-64d33b508d8232d1e0e02017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol GC-MS (1 TMS) - 70eV, Positivesplash10-0kft-9510000000-0ea4237a0786a9f7a14f2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol 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 - (±)-3,5,5-Trimethyl-1-hexanol 10V, Positive-QTOFsplash10-002b-1900000000-f597ea3acb1b5587cd852016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol 20V, Positive-QTOFsplash10-004i-4900000000-c978a5cea4c14fd0ad312016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol 40V, Positive-QTOFsplash10-0a4m-9200000000-c9630289cd3da6de3a2c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol 10V, Negative-QTOFsplash10-0006-0900000000-1917b5fb5fd8a95125a82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol 20V, Negative-QTOFsplash10-03dl-0900000000-b2ff4e0de5bfecb4f4622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol 40V, Negative-QTOFsplash10-002b-9600000000-00c0190d7548dd5ba7892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol 10V, Positive-QTOFsplash10-0ab9-9100000000-c41ec4e59730069783022021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol 20V, Positive-QTOFsplash10-0a4i-9000000000-c5430ef2bc346cfdb37b2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol 40V, Positive-QTOFsplash10-0a4l-9000000000-e28ce444892336b627e02021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol 10V, Negative-QTOFsplash10-0006-0900000000-e529e08a9fa63a62cf272021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol 20V, Negative-QTOFsplash10-01ox-0900000000-3cd8a37ef1ce99ff2b042021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol 40V, Negative-QTOFsplash10-0006-9000000000-1d1f27ced06ecc59a9182021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB003214
KNApSAcK IDNot Available
Chemspider ID17881
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18938
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)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.