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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:14:03 UTC
Update Date2021-10-13 06:54:28 UTC
HMDB IDHMDB0036172
Secondary Accession Numbers
  • HMDB36172
Metabolite Identification
Common Name4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanol
Description4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on 4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanol.
Structure
Data?1563862832
Synonyms
ValueSource
4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanolHMDB
4-(2,6,6-Trimethyl-1-cyclohexenyl)butan-2-olHMDB
4-(2,6,6-Trimethyl-cyclohex-1-enyl)-butan-2-olHMDB
7,8-dihydro-b-IonolHMDB
7,8-dihydro-beta -IonolHMDB
a,2,6,6-Tetramethyl-1-cyclohexene-1-propanol, 9ciHMDB
alpha,2,6,6-Tetramethyl-1-cyclohexene-1-propanolHMDB
alpha,2,6,6-Tetramethylcyclohexene-1-propan-1-olHMDB
dihydro- beta -IonolHMDB
dihydro-beta-IonolHMDB
FEMA 3627HMDB
Chemical FormulaC13H24O
Average Molecular Weight196.3291
Monoisotopic Molecular Weight196.18271539
IUPAC Name4-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-ol
Traditional Name4-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-ol
CAS Registry Number3293-47-8
SMILES
CC(O)CCC1=C(C)CCCC1(C)C
InChI Identifier
InChI=1S/C13H24O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h11,14H,5-9H2,1-4H3
InChI KeyVSYLEWGIVLSDIY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Megastigmane sesquiterpenoid
  • Sesquiterpenoid
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point38.00 to 40.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point234.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility10.43 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.634 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.19 g/LALOGPS
logP10(4.28) g/LALOGPS
logP10(3.25) g/LChemAxon
logS10(-3) g/LALOGPS
pKa (Strongest Acidic)17.72ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity61.86 m³·mol⁻¹ChemAxon
Polarizability24.75 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+148.9131661259
DarkChem[M-H]-144.47131661259

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanol,1TMS,#1CC1=C(CCC(C)O[Si](C)(C)C)C(C)(C)CCC11542.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanol,1TBDMS,#1CC1=C(CCC(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CCC11793.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
Spectra
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 IDFDB015026
KNApSAcK IDNot Available
Chemspider ID503562
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound579336
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1037161
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.