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Record Information
Version1.0
Creation Date2016-05-19 01:33:20 UTC
Update Date2016-11-09 01:09:16 UTC
Accession NumberCHEM004046
Identification
Common Namesec-Butyl alcohol
ClassSmall Molecule
DescriptionA secondary alcohol that is butane substituted by a hydroxy group at position 2.
Contaminant Sources
  • Clean Air Act Chemicals
  • EAFUS Chemicals
  • FooDB Chemicals
  • HMDB Contaminants - Feces
  • HPV EPA Chemicals
  • IARC Carcinogens Group 3
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
1-Methyl-1-propanolChEBI
1-Methylpropyl alcoholChEBI
2-Butyl alcoholChEBI
2-HydroxybutaneChEBI
Butanol-2ChEBI
MethylethylcarbinolChEBI
S-Butyl alcoholChEBI
S-ButylalkoholChEBI
Sec-butanolChEBI
Sec-butyl alcoholChEBI
2-ButanolChEBI
2-Butanol, (+)-isomerMeSH, HMDB
2-Butanol, (-)-isomerMeSH, HMDB
2-Butanol, lithium salt, (S)-isomerMeSH, HMDB
2-Butanol, aluminum saltMeSH, HMDB
2-Butanol, lithium salt, (R)-isomerMeSH, HMDB
2-Butanol, (+-)-isomerMeSH, HMDB
2-Butanol, lithium salt, (+-)-isomerMeSH, HMDB
Chemical FormulaC4H10O
Average Molecular Mass74.122 g/mol
Monoisotopic Mass74.073 g/mol
CAS Registry Number78-92-2
IUPAC Namebutan-2-ol
Traditional Name2-butanol
SMILESCCC(C)O
InChI IdentifierInChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3
InChI KeyBTANRVKWQNVYAZ-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
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 Solubility195 g/LALOGPS
logP0.66ALOGPS
logP0.78ChemAxon
logS0.42ALOGPS
pKa (Strongest Acidic)17.69ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity21.95 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-MSsplash10-056r-9000000000-88d60fe7c83e55440455View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0002-9000000000-69a1867b969261fbdf06View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0002-9000000000-ccad0f1d1aa3a22b166dView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0002-9000000000-ef7cd62aa636fe20c0ebView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS)splash10-00wi-9300000000-cb203a619c04be21a120View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0002-9000000000-69a1867b969261fbdf06View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0002-9000000000-ccad0f1d1aa3a22b166dView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0002-9000000000-ef7cd62aa636fe20c0ebView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-4e78283c55f36c9feda2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-c325f8fdffc2a59e1d10View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-18f52ab5703ab9a7a1b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-de5df4899287d1e83d60View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-9000000000-920e6cee03b9b4c5fb07View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-fab3878f8110affe65c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-4256cf8850659dacd159View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-196f07d2f495373b81eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-2e44988393496e99b51fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-2aeeb231544bed908c5fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-9d972b42b1bf6cc3b0d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-0a72cbd1fb3863ce68ebView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0002-9000000000-771b68c9e84f9101ec6dView 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 IDHMDB0011469
FooDB IDFDB016802
Phenol Explorer IDNot Available
KNApSAcK IDC00053987
BiGG IDNot Available
BioCyc IDCPD-326
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link2-butanol
Chemspider ID6320
ChEBI ID35687
PubChem Compound ID6568
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=18214490
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24078128