Showing metabocard for Isopropyl alcohol (BMDB0000863)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:37:41 UTC
Update Date2020-06-04 20:14:37 UTC
BMDB IDBMDB0000863
Secondary Accession Numbers
  • BMDB00863
Metabolite Identification
Common NameIsopropyl alcohol
DescriptionIsopropyl alcohol, also known as isopropanol or avantin, 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). Isopropyl alcohol exists as a solid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule. Isopropyl alcohol exists in all living species, ranging from bacteria to humans. Isopropyl alcohol is a potentially toxic compound.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-MethylethanolChEBI
1-Methylethyl alcoholChEBI
2-HydroxypropaneChEBI
2-PropanolChEBI
I-propanolChEBI
I-propylalkoholChEBI
IPAChEBI
IsopropanolChEBI
IsopropylalkoholChEBI
Sec-propanolChEBI
IsoproKegg
2-Propyl alcoholHMDB
AlcojelHMDB
AlkolaveHMDB
AvantinHMDB
AvantineHMDB
HartosolHMDB
LavacoHMDB
PetroholHMDB
TakineocolHMDB
Alcohol, isopropylHMDB
Alcohol, rubbingHMDB
Rubbing alcoholHMDB
2 PropanolHMDB
ISOPROPYL alcoholChEBI
Chemical FormulaC3H8O
Average Molecular Weight60.095
Monoisotopic Molecular Weight60.057514878
IUPAC Namepropan-2-ol
Traditional Nameisopropyl alcohol
CAS Registry Number67-63-0
SMILES
CC(C)O
InChI Identifier
InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3
InChI KeyKFZMGEQAYNKOFK-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
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000.0 mg/mLNot Available
LogP0.05HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
logP0.04ALOGPS
logP0.25ChemAxon
logS0.8ALOGPS
pKa (Strongest Acidic)17.26ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity17.43 m³·mol⁻¹ChemAxon
Polarizability7.14 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen Locations
  • Blood
  • Epidermis
  • Milk
  • Pancreas
  • Platelet
  • Ruminal Fluid
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
BloodDetected and Quantified2 +/- 1 uMNot SpecifiedNot Specified
Normal
    • Aidin Foroutan, C...
 details
EpidermisExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
MilkDetected and Quantified1.7 +/- 0.1 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified1.7 +/- 0.1 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified1.8 +/- 0.1 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified1.9 +/- 0.3 uMNot SpecifiedNot Specified
Normal		 details
PancreasExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
PlateletExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Ruminal FluidDetected and Quantified44.1 +/- 27.5 uMNot SpecifiedBothNormal details
Ruminal FluidDetected and Quantified14-70 uMNot SpecifiedNot Specified
Normal		 details
Ruminal FluidDetected and Quantified103 +/- 45 uMNot SpecifiedNot Specified
Normal
    • Aidin Foroutan, C...
 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
All Mycobacterium avium subsp. paratuberculosis-infected		 details
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
High dose Mycobacterium avium subsp. paratuberculosis-infected		 details
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Low dose Mycobacterium avium subsp. paratuberculosis-infected		 details
HMDB IDHMDB0000863
DrugBank IDDB02325
Phenol Explorer Compound IDNot Available
FooDB IDFDB008282
KNApSAcK IDC00048438
Chemspider ID3644
KEGG Compound IDC01845
BioCyc IDISO-PROPANOL
BiGG IDNot Available
Wikipedia LinkIsopropyl_Alcohol
METLIN ID4192
PubChem Compound3776
PDB IDNot Available
ChEBI ID17824
References
Synthesis ReferenceGu, Xiaoyan; Wu, Xiaolan; Ma, Guangyu. Process for preparation of hyper pure isopropyl alcohol. Faming Zhuanli Shenqing Gongkai Shuomingshu (2005), 6 pp.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. A. Foroutan et al. (2019). A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation). Journal of Agricultural and Food Chemistry.