Record Information
Version1.0
Creation date2010-04-08 22:05:47 UTC
Update date2020-02-24 19:10:44 UTC
Primary IDFDB003385
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Buten-1-ol
Description3-Buten-1-ol 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). 3-Buten-1-ol has been detected, but not quantified in, a few different foods, such as fats and oils, mung beans (Vigna radiata), and soy beans (Glycine max). This could make 3-buten-1-ol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3-Buten-1-ol.
CAS Number627-27-0
Structure
Thumb
Synonyms
SynonymSource
1-Buten-4-olHMDB
3-Buten-1-O1HMDB
3-Butenyl alcoholHMDB
AllylcarbinolHMDB
But-3-en-1-olHMDB
BUTEN-(3)-O1-(L)HMDB
CH2=chch2ch2ohHMDB
Vinylethyl alcoholHMDB
CH2=CHCH2CH2OHbiospider
Predicted Properties
PropertyValueSource
Water Solubility94.8 g/LALOGPS
logP0.61ALOGPS
logP0.5ChemAxon
logS0.12ALOGPS
pKa (Strongest Acidic)16.93ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity22.18 m³·mol⁻¹ChemAxon
Polarizability8.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H8O
IUPAC namebut-3-en-1-ol
InChI IdentifierInChI=1S/C4H8O/c1-2-3-4-5/h2,5H,1,3-4H2
InChI KeyZSPTYLOMNJNZNG-UHFFFAOYSA-N
Isomeric SMILESOCCC=C
Average Molecular Weight72.1057
Monoisotopic Molecular Weight72.057514878
Classification
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 DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 66.63%; H 11.18%; O 22.19%DFC
Melting PointNot Available
Boiling PointBp12 28°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn23D 1.4197DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS3-Buten-1-ol, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-b4f2297de4a5af519e4aSpectrum
GC-MS3-Buten-1-ol, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-b4f2297de4a5af519e4aSpectrum
Predicted GC-MS3-Buten-1-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-af581a21f52d95ee2207Spectrum
Predicted GC-MS3-Buten-1-ol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00fr-9200000000-780a479233c8ed79b7b0Spectrum
Predicted GC-MS3-Buten-1-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-9000000000-6918c3c95b056a2c4778Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-7602eb68988eb1811b66Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-f2c4ea103aa2e22a984eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-c4e00fd62b402a82e363Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-3845995863a730b670a6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udl-9000000000-f6b4685ee8d3112d49bbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-77e5dcf17bd83eca2c67Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uk9-9000000000-e30e1f3dc168fac07541Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-9000000000-07e5e222b96dec64a971Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-1611e9785427f59703f0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-b231fc33fc443bd57ce2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052r-9000000000-cf645c4030e4ec0310eeSpectrum
NMRNot Available
ChemSpider ID62597
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID69389
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31324
CRC / DFC (Dictionary of Food Compounds) IDCXD08-V:CXD08-V
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference