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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:37:56 UTC
Update Date2019-01-11 19:47:27 UTC
HMDB IDHMDB0033858
Secondary Accession Numbers
  • HMDB33858
Metabolite Identification
Common Name2-Buten-1-ol
Description2-Buten-1-ol is found in fats and oils. 2-Buten-1-ol is isolated from rapeseed oil.
Structure
Data?1547236047
Synonyms
ValueSource
(cis)-But-2-enolMetaCyc
(cis)-2-ButenolMetaCyc
(cis)-2-Buten-1-olMetaCyc
(Z)-2-Buten-1-olMetaCyc
(cis)-2-Butenyl alcoholMetaCyc
(cis)-Crotyl alcoholMetaCyc
2-Butene-1-olHMDB
2-ButenolHMDB
2-Butenyl alcoholHMDB
3-Methyl-2-buten-1-olHMDB
3-Methylallyl alcoholHMDB
Crotonyl alcoholHMDB
Crotyl alcoholHMDB
PropenylcarbinolHMDB
Chemical FormulaC4H8O
Average Molecular Weight72.1057
Monoisotopic Molecular Weight72.057514878
IUPAC Name(2Z)-but-2-en-1-ol
Traditional Namecrotyl alcohol
CAS Registry Number6117-91-5
SMILES
C\C=C/CO
InChI Identifier
InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3/b3-2-
InChI KeyWCASXYBKJHWFMY-IHWYPQMZSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as primary alcohols. These are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganooxygen compounds
ClassAlcohols and polyols
Sub ClassPrimary alcohols
Direct ParentPrimary alcohols
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000 mg/mLNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility213 g/LALOGPS
logP0.77ALOGPS
logP0.6ChemAxon
logS0.47ALOGPS
pKa (Strongest Acidic)16.22ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity23.1 m³·mol⁻¹ChemAxon
Polarizability8.38 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9000000000-39856c1a97e49eef6d10View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00b9-9200000000-02ffc4932e3445599b8aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-9000000000-b0f475f007a727b2d54aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-df0c5f3421a221180f1cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-24b6d39f78b5d52f4d62View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-9d2c778be56db0acb270View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-47fcc4b10f34b83c1291View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6x-9000000000-dfe32ed019330684a9d9View in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012042
KNApSAcK IDNot Available
Chemspider ID558887
KEGG Compound IDNot Available
BioCyc IDCPD-13230
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound643789
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .