Record Information
Version1.0
Creation date2010-04-08 22:07:56 UTC
Update date2018-05-28 23:16:50 UTC
Primary IDFDB008124
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethanol
DescriptionPresent in various wines and spirits. It is used as a solvent for the preparation of modified hop extracts and spice oleoresins Methanol is the simplest alcohol, and is a light, volatile, colorless, flammable, liquid with a distinctive odor that is very similar to but slightly sweeter than ethanol (drinking alcohol). Methanol is produced naturally in the anaerobic metabolism of many varieties of bacteria, and is ubiquitous in the environment. (Wikiipedia). Methanol is found in many foods, some of which are pigeon pea, macadamia nut (m. tetraphylla), malabar plum, and alaska blueberry.
CAS Number67-56-1
Structure
Thumb
Synonyms
SynonymSource
CarbinolChEBI
CH3OHChEBI
MeOHChEBI
Methyl alcoholChEBI
MethylalkoholChEBI
Spirit OF woodChEBI
Wood alcoholChEBI
Wood naphthaChEBI
Wood spiritChEBI
Alcool methyliqueHMDB
Alcool metilicoHMDB
Colonial spiritHMDB
Columbian spiritHMDB
Columbian spiritsHMDB
HydroxymethaneHMDB
MetanoloHMDB
Methanol-water mixtureHMDB
Methyl hydroxideHMDB
MethylolHMDB
Metylowy alkoholHMDB
MonohydroxymethaneHMDB
pyro AlcoholHMDB
Pyroxylic spiritHMDB
Alcohol, methylMeSH
Methoxide, sodiumMeSH
Sodium methoxideMeSH
Alcohol, woodMeSH
Methyl hydratebiospider
Methylic alcoholmanual
Pyro alcoholHMDB
Wood spiritsmanual
Predicted Properties
PropertyValueSource
Water Solubility519 g/LALOGPS
logP-1.4ALOGPS
logP-0.52ChemAxon
logS1.21ALOGPS
pKa (Strongest Acidic)15.78ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity8.26 m³·mol⁻¹ChemAxon
Polarizability3.38 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaCH4O
IUPAC namemethanol
InChI IdentifierInChI=1S/CH4O/c1-2/h2H,1H3
InChI KeyOKKJLVBELUTLKV-UHFFFAOYSA-N
Isomeric SMILESCO
Average Molecular Weight32.0419
Monoisotopic Molecular Weight32.02621475
Classification
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 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 Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 37.49%; H 12.58%; O 49.93%DFC
Melting PointMp -97.8°DFC
Boiling PointBp40 5°DFC
Experimental Water Solubility1000 mg/mL at 25 oCRIDDICK,JA et al. (1986)
Experimental logP-0.77HANSCH,C ET AL. (1995)
Experimental pKapKa -1.98 (base)DFC
Isoelectric pointNot Available
Charge0
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.79DFC
Refractive Indexn20D 1.3287DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-2173f5595be586c5c940View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-14ea8d185227ede9bff7View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-2173f5595be586c5c940View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-14ea8d185227ede9bff7View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-4c6569479bda044bbec6View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00dr-9000000000-7cc6047a4db3644c3b83View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-0000-0000000000-e3b0c44298fc1c149afbView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-001i-9000000000-6d633534165eedf07b4dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-014i-9000000000-757b6964771196ee308fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positivesplash10-001i-9000000000-fef92d3f671a9282b5a0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-60e278e17032d30c1c8fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-60e278e17032d30c1c8fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9000000000-60e278e17032d30c1c8fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-793a330f9e6c7661e86dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-793a330f9e6c7661e86dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-793a330f9e6c7661e86dView in MoNA
MSMass Spectrum (Electron Ionization)splash10-001i-9000000000-5a9d4ce5dca0ae1a6765View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
2D NMR[1H,1H] 2D NMR SpectrumNot AvailableView in JSpectraViewer
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID864
ChEMBL IDCHEMBL14688
KEGG Compound IDC00132
Pubchem Compound ID887
Pubchem Substance IDNot Available
ChEBI ID17790
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01875
CRC / DFC (Dictionary of Food Compounds) IDDCJ73-J:DCJ73-J
EAFUS ID2244
Dr. Duke IDMETHYL-ALCOHOL|METHANOL
BIGG ID33974
KNApSAcK IDNot Available
HET IDMOH
Flavornet IDNot Available
GoodScent IDrw1259561
SuperScent IDNot Available
Wikipedia IDMethanol
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
antidote50247 Any protective agent counteracting or neutralizing the action of poisons.DUKE
anti HIV22587 A substance that destroys or inhibits replication of viruses.DUKE
Enzymes
NameGene NameUniProt ID
Peroxiredoxin-6PRDX6P30041
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
alcoholic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).