Record Information
Version1.0
Creation date2010-04-08 22:11:36 UTC
Update date2019-11-26 03:11:07 UTC
Primary IDFDB015020
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,3,4-Trimethyl-3-pentanol
Description2,3,4-Trimethyl-3-pentanol belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). 2,3,4-Trimethyl-3-pentanol is a fruity tasting compound. 2,3,4-Trimethyl-3-pentanol has been detected, but not quantified in, alcoholic beverages and fruits. This could make 2,3,4-trimethyl-3-pentanol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,3,4-Trimethyl-3-pentanol.
CAS Number3054-92-0
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility4.5 g/LALOGPS
logP2.54ALOGPS
logP2.31ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)-0.57ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.06 m³·mol⁻¹ChemAxon
Polarizability16.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H18O
IUPAC name2,3,4-trimethylpentan-3-ol
InChI IdentifierInChI=1S/C8H18O/c1-6(2)8(5,9)7(3)4/h6-7,9H,1-5H3
InChI KeyPLSMHHUFDLYURK-UHFFFAOYSA-N
Isomeric SMILESCC(C)C(C)(O)C(C)C
Average Molecular Weight130.2279
Monoisotopic Molecular Weight130.135765198
Classification
Description Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2,3,4-Trimethyl-3-pentanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000f-9100000000-462678521cb0a1a914f7Spectrum
Predicted GC-MS2,3,4-Trimethyl-3-pentanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0076-9500000000-82537b0bbbba1a9a6f56Spectrum
Predicted GC-MS2,3,4-Trimethyl-3-pentanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03e9-0900000000-8da3ba368a962ee19e7c2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03e9-3900000000-7eaa586dae077aeae2e62016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ot-9400000000-88a1928b43c3dfd89a9a2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-687b4b9aaa571cd512172016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1900000000-f3dfae1531b5db977c9f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03g0-7900000000-3fc5392b46e8a9a89b032016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9300000000-c52c31b8e474ccea31aa2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00xv-9100000000-bf1acfa49fce3dbd3f5c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00r6-9000000000-a95cacdc51e1a68fb20a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-aaa4ad827ef171a5b04a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01t9-0900000000-c2acf4d05d11233c10692021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-3900000000-92445d553d4959a9cc902021-09-24View Spectrum
NMRNot Available
ChemSpider ID454012
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID520484
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36166
CRC / DFC (Dictionary of Food Compounds) IDJXY01-O:JXY01-O
EAFUS ID3764
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1457521
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference