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Showing Compound 3-Methyl-1-pentanol (FDB008173)

Record Information
Version1.0
Creation date2010-04-08 22:07:57 UTC
Update date2019-11-26 03:02:13 UTC
Primary IDFDB008173
Secondary Accession Numbers
  • FDB011779
Chemical Information
FooDB Name3-Methyl-1-pentanol
Description(±)-3-methyl-1-pentanol, also known as 3-ethylbutanol or 3-methyl-(.+/-.)-1-pentanol, is a member of the class of compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). Thus, (±)-3-methyl-1-pentanol is considered to be a fatty alcohol lipid molecule (±)-3-methyl-1-pentanol is soluble (in water) and an extremely weak acidic compound (based on its pKa). (±)-3-methyl-1-pentanol can be found primarily in feces. Within the cell, (±)-3-methyl-1-pentanol is primarily located in the cytoplasm. It can also be found in the extracellular space.
CAS Number589-35-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
3-EthylbutanolChEBI
2-Ethyl-4-butanolHMDB
3-Ethyl-1-butanolHMDB
3-Methyl-(.+/-.)-1-pentanolHMDB
3-Methyl-1-pentanolHMDB
3-Methylpentan-1-olHMDB
3-MethylpentanolHMDB
FEMA 3762db_source
Predicted Properties
PropertyValueSource
Water Solubility10.3 g/LALOGPS
logP1.95ALOGPS
logP1.54ChemAxon
logS-1ALOGPS
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 Count3ChemAxon
Refractivity31.28 m³·mol⁻¹ChemAxon
Polarizability12.97 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H14O
IUPAC name3-methylpentan-1-ol
InChI IdentifierInChI=1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3
InChI KeyIWTBVKIGCDZRPL-UHFFFAOYSA-N
Isomeric SMILESCCC(C)CCO
Average Molecular Weight102.1748
Monoisotopic Molecular Weight102.10446507
Classification
Description Belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentPrimary alcohols
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 70.53%; H 13.81%; O 15.66%DFC
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSD-3-Methyl pentanol, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-e5f5d1e7ec88b62b64cbSpectrum
GC-MSD-3-Methyl pentanol, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-23b0c8a98b639e229c8aSpectrum
GC-MSD-3-Methyl pentanol, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-36ef332a1a165815accbSpectrum
GC-MSD-3-Methyl pentanol, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-e5f5d1e7ec88b62b64cbSpectrum
GC-MSD-3-Methyl pentanol, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-23b0c8a98b639e229c8aSpectrum
GC-MSD-3-Methyl pentanol, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-36ef332a1a165815accbSpectrum
Predicted GC-MSD-3-Methyl pentanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a6r-9000000000-c39489df62ff2f126cacSpectrum
Predicted GC-MSD-3-Methyl pentanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0pk9-9500000000-dec6f5904aa86e1d151eSpectrum
Predicted GC-MSD-3-Methyl pentanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSD-3-Methyl pentanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f79-9600000000-575cd472dcd3abb8444eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9200000000-6424196dd2bfecaf076aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-4f8a71d2e110d724c584Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-5900000000-a912ba3330461cdae417Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fk9-9400000000-5321abee9dd560085cebSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ac0-9000000000-581579b748feaffe9001Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-3ab02485eaffb4e83bffSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-3900000000-7e863f8d55bf3ad02909Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-782427878cd74e2a75a7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-9000000000-9efb759aea38e25e7b06Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-9ab1fcd9edba8359d4d9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-3f04271eec170d06813dSpectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDDDD77-Q:DDD77-Q
EAFUS ID2441
Dr. Duke ID3-METHYLPENTANOL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1011821
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
fusel
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cognac
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
wine
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cocoa
  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.
fruity
  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).