Showing metabocard for 2-Pentanol (BMDB0031599)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:41:10 UTC
Update Date2020-06-04 18:56:36 UTC
BMDB IDBMDB0031599
Secondary Accession Numbers
  • BMDB31599
Metabolite Identification
Common Name2-Pentanol
Description2-Pentanol, also known as T-amyl alcohol or (+/-)-2-pentanol, 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). 2-Pentanol exists as a solid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Methyl-1-butanolChEBI
1-MethylbutanolChEBI
2-HydroxypentaneChEBI
2-Pentyl alcoholChEBI
alpha-MethylbutanolChEBI
Methyl propyl carbinolChEBI
MethylpropylcarbinolChEBI
N-C3H7CH(OH)CH3ChEBI
Pentanol-2ChEBI
Sec-amyl alcoholChEBI
Sec-N-amyl alcoholChEBI
Sec-pentanolChEBI
Sec-pentyl alcoholChEBI
a-MethylbutanolGenerator
Α-methylbutanolGenerator
(+/-)-2-pentanolChEBI, HMDB
(R)-(-)-2-PentanolHMDB
(S)-(+)-2-PentanolHMDB
FEMA 3316HMDB
Isoamyl alcohol (primary/secondaryHMDB
Isoamyl alcohol, secondaryHMDB
Methyl butanolHMDB, MeSH
Methyl-butanolHMDB
Methylbutan-1-olHMDB
Pentan-2-olHMDB
Potassium t-amylateMeSH, HMDB
t-Amyl alcoholMeSH, HMDB
Tert-amyl alcoholMeSH, HMDB
2-Methyl-2-butanolMeSH, HMDB
2-PentanolChEBI
Chemical FormulaC5H12O
Average Molecular Weight88.1482
Monoisotopic Molecular Weight88.088815006
IUPAC Namepentan-2-ol
Traditional Name2-pentanol
CAS Registry Number6032-29-7
SMILES
CCCC(C)O
InChI Identifier
InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3
InChI KeyJYVLIDXNZAXMDK-UHFFFAOYSA-N
Chemical Taxonomy
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
StatusDetected and Quantified
Origin
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-73 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility44.6 mg/mL at 25 °CNot Available
LogP1.19Not Available
Predicted Properties
PropertyValueSource
logP1.18ALOGPS
logP1.22ChemAxon
logS-0.17ALOGPS
pKa (Strongest Acidic)17.8ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.55 m³·mol⁻¹ChemAxon
Polarizability11.02 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected and Quantified0.42 +/- 0.57 mg/100g dry matter contentNot SpecifiedNot Specified
Normal
    • Brigitta Gaspardo...
 details
MilkDetected and Quantified0.5 +/- 0.65 mg/100g dry matter contentNot SpecifiedNot Specified
Normal
    • Brigitta Gaspardo...
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0031599
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011151
KNApSAcK IDC00035493
Chemspider ID21011
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Pentanol
METLIN IDNot Available
PubChem Compound22386
PDB IDNot Available
ChEBI ID77518
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Brigitta Gaspardo, Giuseppe Procida, Saša Volarič, Sandy Sgorlon & Bruno Stefanon (2009). Brigitta Gaspardo et al. Determination of volatile fractions in raw milk and ripened cheese by means of GC-MS. Results of a survey performed in the marginal area between Italy and Slovenia. Italian Jounal of Animal Science Vol 8, 377-390, 2009. Italian Journal of Animal Science .