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Isobutyl alcohol (CHEM004043)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:33:16 UTC
Update Date2016-11-09 01:09:16 UTC
Accession NumberCHEM004043
Identification
Common NameIsobutyl alcohol
ClassSmall Molecule
DescriptionAn alkyl alcohol that is propan-1-ol substituted by a methyl group at position 2.
Contaminant Sources
  • Clean Air Act Chemicals
  • EAFUS Chemicals
  • FooDB Chemicals
  • HMDB Contaminants - Feces
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-HydroxymethylpropaneChEBI
2-Methyl-1-propanolChEBI
2-MethylpropanolChEBI
I-butanolChEBI
I-butyl alcoholChEBI
IBAChEBI
Iso-butyl alcoholChEBI
Iso-C4H9OHChEBI
Isobutyl alcoholChEBI
IsobutylalkoholChEBI
IsopropylcarbinolChEBI
2-Methyl propanolHMDB
2-Methyl-1-propanyl alcoholHMDB
2-Methylpropan-1-olHMDB
2-MethylpropanoIHMDB
2-Methylpropanol-1HMDB
2-Methylpropyl alcoholHMDB
Alcool isobutyliqueHMDB
Isopropyl carbitolHMDB
Methyl-2 propanol-1HMDB
Isobutyl alcohol, aluminum saltMeSH, HMDB
Isobutyl alcohol, sodium saltMeSH, HMDB
Isobutyl alcohol, titanium (+4) saltMeSH, HMDB
IsobutanolMeSH
Chemical FormulaC4H10O
Average Molecular Mass74.122 g/mol
Monoisotopic Mass74.073 g/mol
CAS Registry Number78-83-1
IUPAC Name2-methylpropan-1-ol
Traditional Nameisobutanol
SMILESCC(C)CO
InChI IdentifierInChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3
InChI KeyZXEKIIBDNHEJCQ-UHFFFAOYSA-N
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility140 g/LALOGPS
logP0.6ALOGPS
logP0.73ChemAxon
logS0.28ALOGPS
pKa (Strongest Acidic)17.33ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity22.01 m³·mol⁻¹ChemAxon
Polarizability9.07 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-0006-9000000000-c81d9b093b562948ccc2View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0006-9000000000-7f721031d45407da0ffaView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0006-9000000000-8f50f8925987fafa9f6eView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0006-9000000000-a022508915e78517db51View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS)splash10-0fnl-9300000000-9cc13c092f82e7caebedView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0006-9000000000-7f721031d45407da0ffaView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0006-9000000000-8f50f8925987fafa9f6eView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0006-9000000000-a022508915e78517db51View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-9000000000-51f6abf0e4afb219bd9dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-5c3b0b379d64147f0e14View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-aed2ffb2e0c694af93eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-4648efd7a78339de7e6cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-5d4c9a7c73ad8673a5e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-9000000000-c25bee7b5f5bbb13555bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-93c1347da9e7b93b1d4bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-ecfc77b9101748cfda5bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-27a65778ea4120a1bdbcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-4745be1f2771d5de1aceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-484b0e56f4502be3a0d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-9000000000-737dc8aa570b134872afView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-df76ec6cf6a8bfca3cf4View in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0006006
FooDB IDFDB003274
Phenol Explorer IDNot Available
KNApSAcK IDC00050470
BiGG IDNot Available
BioCyc IDISOBUTANOL
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkIsobutanol
Chemspider ID6312
ChEBI ID46645
PubChem Compound ID6560
Kegg Compound IDC14710
YMDB IDYMDB00573
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24305546
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24430208
3. Toso B, Procida G, Stefanon B: Determination of volatile compounds in cows' milk using headspace GC-MS. J Dairy Res. 2002 Nov;69(4):569-77.
4. Zlatkis A, Liebich HM: Profile of volatile metabolites in human urine. Clin Chem. 1971 Jul;17(7):592-4.
5. Inglik N, Rudenko BA, Kakhnovskii IM, Koroleva TV: [Gas chromatographic study of the composition of the volatile components of the urine in normal subjects and patients with diabetes mellitus]. Lab Delo. 1989;(8):24-7.
6. Kruszewski FH, Walker TL, DiPasquale LC: Evaluation of a human corneal epithelial cell line as an in vitro model for assessing ocular irritation. Fundam Appl Toxicol. 1997 Apr;36(2):130-40.
7. Norback D, Bjornsson E, Janson C, Widstrom J, Boman G: Asthmatic symptoms and volatile organic compounds, formaldehyde, and carbon dioxide in dwellings. Occup Environ Med. 1995 Jun;52(6):388-95.
8. Bilzer N, Schmutte P, Jehs M, Penners BM: [Kinetics of aliphatic alcohols (methanol, propanol-1 and isobutanol) in the presence of alcohol in the human body]. Blutalkohol. 1990 Nov;27(6):385-409.
9. Evenepoel P, Meijers BK, Bammens BR, Verbeke K: Uremic toxins originating from colonic microbial metabolism. Kidney Int Suppl. 2009 Dec;(114):S12-9. doi: 10.1038/ki.2009.402.