Record Information
Version1.0
Creation date2010-04-08 22:06:14 UTC
Update date2019-11-26 03:00:00 UTC
Primary IDFDB004415
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Methylpentan-2-ol
Description3-methylpentan-2-ol, also known as 2-hydroxy-3-methylpentane, is a member of the class of compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). 3-methylpentan-2-ol is soluble (in water) and an extremely weak acidic compound (based on its pKa). 3-methylpentan-2-ol can be found in tea, which makes 3-methylpentan-2-ol a potential biomarker for the consumption of this food product.
CAS Number565-60-6
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility17.4 g/LALOGPS
logP1.63ALOGPS
logP1.59ChemAxon
logS-0.77ALOGPS
pKa (Strongest Acidic)18.35ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity31.03 m³·mol⁻¹ChemAxon
Polarizability12.78 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H14O
IUPAC name3-methylpentan-2-ol
InChI IdentifierInChI=1S/C6H14O/c1-4-5(2)6(3)7/h5-7H,4H2,1-3H3
InChI KeyZXNBBWHRUSXUFZ-UHFFFAOYSA-N
Isomeric SMILESCCC(C)C(C)O
Average Molecular Weight102.1748
Monoisotopic Molecular Weight102.10446507
Classification
Description Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentSecondary alcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS3-Methylpentan-2-ol, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-f79ea59118f8004e0c91Spectrum
GC-MS3-Methylpentan-2-ol, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-a0bd2864076bd1b44d90Spectrum
GC-MS3-Methylpentan-2-ol, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-f79ea59118f8004e0c91Spectrum
GC-MS3-Methylpentan-2-ol, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-a0bd2864076bd1b44d90Spectrum
Predicted GC-MS3-Methylpentan-2-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a6s-9000000000-f130b8cb78d66f321dcfSpectrum
Predicted GC-MS3-Methylpentan-2-ol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-06fr-9600000000-79c5fe348db586b1e09cSpectrum
Predicted GC-MS3-Methylpentan-2-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Methylpentan-2-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f79-9600000000-f26c654433d535d294822016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f79-9300000000-e63fb4592391eaded52a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ap0-9000000000-b526ed46f81984fb40b12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-2900000000-334ab4e0f957e0ba03552016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-6900000000-28b0ba3f2112429f5f9f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-36766da198234b69e2152016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-3ab02485eaffb4e83bff2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-4900000000-7fb462fe43374ace92a02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-d2634e184b757d02f61f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-9000000000-f2a092742258b325cd8e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-553a7b7954c988509c5e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-f597f1c7d51ce89b50af2021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11261
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke ID3-METHYL-PENTAN-2-OL
BIGG IDNot Available
KNApSAcK IDC00035493
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
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).