sec-Butyl alcohol (CHEM004046)

Record Information
Version1.0
Creation Date2016-05-19 01:33:20 UTC
Update Date2026-05-14 17:43:09 UTC
Accession NumberCHEM004046
Identification
Common Namesec-Butyl alcohol
ClassSmall Molecule
Description
A 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
MOLSDFPDBSMILESInChI
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
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
External Links
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