Record Information
Version1.0
Creation date2010-04-08 22:11:36 UTC
Update date2019-11-26 03:11:07 UTC
Primary IDFDB015026
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanol
Description4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanol, also known as 7,8-dihydro-b-ionol or a,2,6,6-tetramethyl-1-cyclohexene-1-propanol, 9CI, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanol is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number3293-47-8
Structure
Thumb
Synonyms
SynonymSource
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
1-Cyclohexene-1-propanol, alpha,2,6,6-tetramethyl-biospider
7,8-dihydro-β-ionolbiospider
7,8-dihydro-beta -IonolHMDB
a,2,6,6-Tetramethyl-1-cyclohexene-1-propanol, 9CIdb_source
Dihydro- β-ionolbiospider
dihydro- beta -IonolHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.19 g/LALOGPS
logP4.28ALOGPS
logP3.25ChemAxon
logS-3ALOGPS
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 RuleYesChemAxon
Chemical FormulaC13H24O
IUPAC name4-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-ol
InChI IdentifierInChI=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
Isomeric SMILESCC(O)CCC1=C(C)CCCC1(C)C
Average Molecular Weight196.3291
Monoisotopic Molecular Weight196.18271539
Classification
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

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fas-5900000000-fabe419ab558385d270bJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0uki-9560000000-7aa09705e4bb20569062JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1900000000-2597ce99e272cbc150adJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-4900000000-d6904b3d805591b4a436JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0673-9700000000-69ad6cb4fc8d400a20c9JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-ff71df797386c8663f77JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-0900000000-69c51fa80abb11f65c8aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0570-4900000000-069aae98916c2590810fJSpectraViewer
ChemSpider ID503562
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID579336
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36172
CRC / DFC (Dictionary of Food Compounds) IDJXY22-V:JXY22-V
EAFUS ID918
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1037161
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
woody
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
amber
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference