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Showing Compound 2-Methyl-2-buten-1-ol (FDB012874)

Record Information
Version1.0
Creation date2010-04-08 22:10:24 UTC
Update date2019-11-26 03:07:47 UTC
Primary IDFDB012874
Secondary Accession Numbers
  • FDB012875
Chemical Information
FooDB Name2-Methyl-2-buten-1-ol
Description2-Methyl-2-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). 2-Methyl-2-buten-1-ol is a green and oily tasting compound. 2-Methyl-2-buten-1-ol has been detected, but not quantified in, several different foods, such as blackberries (Rubus), fruits, herbs and spices, evergreen blackberries (Rubus laciniatus), and prickly pears (Opuntia). This could make 2-methyl-2-buten-1-ol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methyl-2-buten-1-ol.
CAS Number4675-87-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(2Z)-2-Methyl-2-buten-1-olHMDB
2-Methyl-2-butenolHMDB
2-Methyl-but-2-ene-1-olHMDB
2-Methylbut-2-en-1-olHMDB
2-Methyl-2-buten-1-ol, (e)-isomerMeSH
2-Methyl-2-buten-1-olMeSH
2-Methyl-2-buten-1-ol, (Z)-isomerMeSH
(e)-2-Methyl-2-buten-1-olMeSH
2-buten-1-ol, 2-methyl-biospider
2-methyl-2-butenolbiospider
2-methylbut-2-en-1-olbiospider
Predicted Properties
PropertyValueSource
Water Solubility91.2 g/LALOGPS
logP1.03ALOGPS
logP0.84ChemAxon
logS0.02ALOGPS
pKa (Strongest Acidic)16.75ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity27.38 m³·mol⁻¹ChemAxon
Polarizability10.32 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H10O
IUPAC name(2E)-2-methylbut-2-en-1-ol
InChI IdentifierInChI=1S/C5H10O/c1-3-5(2)4-6/h3,6H,4H2,1-2H3/b5-3+
InChI KeyNEJDKFPXHQRVMV-HWKANZROSA-N
Isomeric SMILESC\C=C(/C)CO
Average Molecular Weight86.1323
Monoisotopic Molecular Weight86.073164942
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:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 69.72%; H 11.70%; O 18.58%DFC
Melting PointNot Available
Boiling PointNot Available
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 IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Methyl-2-buten-1-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a6r-9000000000-8d77ed4932913c4951dbSpectrum
Predicted GC-MS2-Methyl-2-buten-1-ol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00g3-9200000000-a42be99b13a670ee93cfSpectrum
Predicted GC-MS2-Methyl-2-buten-1-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Methyl-2-buten-1-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-9000000000-d2042d28d5739fa6f0e22016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-9a78afc61362acd6c13e2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ldi-9000000000-c5db9fa56ac93ad4d04f2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-239d9fe5affd5116b2542016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-5b1c0f84c6f88f2006172016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-f5531cb02baa405eee0a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-2091e44a102d8284a8132021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-7d04c92b87d4d5a171f22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-0061f3a53eb531a257552021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9000000000-13c3d4b2254b96312f2f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-abcc4b57bf7e9b9870ab2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0frf-9000000000-789ce9fa88a6ff2a921e2021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6433417
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDHMP63-U:HMP63-U
EAFUS ID2276
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1046591
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
Flavours
FlavorCitations
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference