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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:18:30 UTC
Update Date2021-10-13 06:41:34 UTC
HMDB IDHMDB0034465
Secondary Accession Numbers
  • HMDB34465
Metabolite Identification
Common 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 sweet cherries (Prunus avium), fruits, prickly pears (Opuntia), herbs and spices, and blackberries (Rubus). 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.
Structure
Data?1563862568
Synonyms
ValueSource
(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
Chemical FormulaC5H10O
Average Molecular Weight86.1323
Monoisotopic Molecular Weight86.073164942
IUPAC Name(2E)-2-methylbut-2-en-1-ol
Traditional Name(2E)-2-methylbut-2-en-1-ol
CAS Registry Number4675-87-0
SMILES
C\C=C(/C)CO
InChI Identifier
InChI=1S/C5H10O/c1-3-5(2)4-6/h3,6H,4H2,1-2H3/b5-3+
InChI KeyNEJDKFPXHQRVMV-HWKANZROSA-N
Chemical Taxonomy
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

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point137.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility40940 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.055 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility91.2 g/LALOGPS
logP10(1.03) g/LALOGPS
logP10(0.84) g/LChemAxon
logS10(0.02) g/LALOGPS
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
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+118.40731661259
DarkChem[M-H]-112.80631661259

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methyl-2-buten-1-ol,1TMS,#1C/C=C(\C)CO[Si](C)(C)C916.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-Methyl-2-buten-1-ol,1TBDMS,#1C/C=C(\C)CO[Si](C)(C)C(C)(C)C1131.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Spectra
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
FooDB IDFDB012874
KNApSAcK IDNot Available
Chemspider ID4938572
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6433417
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1046591
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.. .