Record Information
Version1.0
Creation date2010-04-08 22:05:42 UTC
Update date2019-11-26 02:58:37 UTC
Primary IDFDB003214
Secondary Accession Numbers
  • FDB003219
Chemical Information
FooDB Name3,5,5-Trimethyl-1-hexanol
Description(±)-3,5,5-trimethyl-1-hexanol is a member of the class of compounds known as fatty alcohols. Fatty alcohols 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 lipid molecule (±)-3,5,5-trimethyl-1-hexanol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Within the cell, (±)-3,5,5-trimethyl-1-hexanol is primarily located in the membrane (predicted from logP). It can also be found in the extracellular space.
CAS Number3452-97-9
Structure
Thumb
Synonyms
SynonymSource
3,5,5-Trimethyl-1-hexanolMeSH
3,5,5-Trimethyl N-hexanolbiospider
3,5,5-Trimethylhexan-1-olbiospider
3,5,5-Trimethylhexanolbiospider
3,5,5-Trimethylhexyl alcoholbiospider
FEMA 3324db_source
Predicted 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
Chemical FormulaC9H20O
IUPAC name3,5,5-trimethylhexan-1-ol
InChI IdentifierInChI=1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3
InChI KeyBODRLKRKPXBDBN-UHFFFAOYSA-N
Isomeric SMILESCC(CCO)CC(C)(C)C
Average Molecular Weight144.2545
Monoisotopic Molecular Weight144.151415262
Classification
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
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.94%; H 13.97%; O 11.09%DFC
Melting PointNot Available
Boiling PointBoiling Pt : 194 oC
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS3,5,5-Trimethyl-1-hexanol, non-derivatized, GC-MS Spectrumsplash10-0a4i-9100000000-8513141d155edfd64da1Spectrum
GC-MS3,5,5-Trimethyl-1-hexanol, non-derivatized, GC-MS Spectrumsplash10-00di-9000000000-c0f74de8c741f545c3e4Spectrum
GC-MS3,5,5-Trimethyl-1-hexanol, non-derivatized, GC-MS Spectrumsplash10-0a4i-9000000000-32d5af9fae2189a99b78Spectrum
GC-MS3,5,5-Trimethyl-1-hexanol, non-derivatized, GC-MS Spectrumsplash10-0a4i-9100000000-8513141d155edfd64da1Spectrum
GC-MS3,5,5-Trimethyl-1-hexanol, non-derivatized, GC-MS Spectrumsplash10-00di-9000000000-c0f74de8c741f545c3e4Spectrum
GC-MS3,5,5-Trimethyl-1-hexanol, non-derivatized, GC-MS Spectrumsplash10-0a4i-9000000000-32d5af9fae2189a99b78Spectrum
Predicted GC-MS3,5,5-Trimethyl-1-hexanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05fs-9100000000-64d33b508d8232d1e0e0Spectrum
Predicted GC-MS3,5,5-Trimethyl-1-hexanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0kft-9510000000-0ea4237a0786a9f7a14fSpectrum
Predicted GC-MS3,5,5-Trimethyl-1-hexanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-1900000000-f597ea3acb1b5587cd85Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-4900000000-c978a5cea4c14fd0ad31Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4m-9200000000-c9630289cd3da6de3a2cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-1917b5fb5fd8a95125a8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dl-0900000000-b2ff4e0de5bfecb4f462Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002b-9600000000-00c0190d7548dd5ba789Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-9100000000-c41ec4e5973006978302Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-c5430ef2bc346cfdb37bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-e28ce444892336b627e0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-e529e08a9fa63a62cf27Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ox-0900000000-3cd8a37ef1ce99ff2b04Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-1d1f27ced06ecc59a918Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID18938
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDCTF72-S:CTF72-S
EAFUS ID3753
Dr. Duke ID3,5,5-TRIMETHYLHEXAN-1-OL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1011471
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
grassy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
weedy
  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.
earthy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
aldehydic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
hay
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
straw
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leaf
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).