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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:44:39 UTC
Update Date2019-07-31 22:50:05 UTC
HMDB IDHMDB0031652
Secondary Accession Numbers
  • HMDB31652
Metabolite Identification
Common NameAllyl alcohol
DescriptionAllyl alcohol is found in onion-family vegetables. Allyl alcohol is present in garlic (Allium sativum).Allyl alcohol is an organic compound with the structural formula CH2=CHCH2OH. Like many alcohols, it is a water soluble, colourless liquid, but it is more toxic than typical small alcohols. Allyl alcohol is used as a raw material for the production of glycerol, but is used as a precursor to many specialized compounds. Allyl alcohol is the smallest representative of the allylic alcohols. (Wikipedia
Structure
Data?1563862152
Synonyms
ValueSource
2-Propen-1-olChEBI
2-PropenolChEBI
2-Propenyl alcoholChEBI
3-HydroxypropeneChEBI
Vinyl carbinolChEBI
VinylcarbinolChEBI
Allylic alcoholMeSH
1-Propen-3-olMeSH
Chemical FormulaC3H6O
Average Molecular Weight58.0791
Monoisotopic Molecular Weight58.041864814
IUPAC Nameprop-2-en-1-ol
Traditional Nameallyl alcohol
CAS Registry Number107-18-6
SMILES
OCC=C
InChI Identifier
InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2
InChI KeyXXROGKLTLUQVRX-UHFFFAOYSA-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 Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-129 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000 mg/mL at 20 °CNot Available
LogP0.17Not Available
Predicted Properties
PropertyValueSource
Water Solubility210 g/LALOGPS
logP-0.03ALOGPS
logP0.21ChemAxon
logS0.56ALOGPS
pKa (Strongest Acidic)16.16ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity17.42 m³·mol⁻¹ChemAxon
Polarizability6.39 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a7i-9000000000-dace94bd535c06f6ec98Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-50896c7e8c3df69a58baSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-cdac996ba92e437d2490Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-4d05af9aa9115ca820bcSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a7i-9000000000-dace94bd535c06f6ec98Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-50896c7e8c3df69a58baSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-cdac996ba92e437d2490Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-4d05af9aa9115ca820bcSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9000000000-caa5e12d8d5b9ab86923Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-010c-9100000000-ecbfcc5a916a8428e906Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052f-9000000000-d33afd9dd5fc6b1fe0f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-eb35f930c93caf54828aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-f58ecf2a4824052ae670Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-f3d29465922c7f74b18dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-e8a39758d1ee3b0b04b0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000000000-5b60b5977efc6f678ee0Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Breath
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not Quantified Children (1-13 years old)BothAsthma details
Associated Disorders and Diseases
Disease References
Asthma
  1. van de Kant KD, van Berkel JJ, Jobsis Q, Lima Passos V, Klaassen EM, van der Sande L, van Schayck OC, de Jongste JC, van Schooten FJ, Derks E, Dompeling E, Dallinga JW: Exhaled breath profiling in diagnosing wheezy preschool children. Eur Respir J. 2013 Jan;41(1):183-8. doi: 10.1183/09031936.00122411. [PubMed:23277518 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008312
KNApSAcK IDNot Available
Chemspider ID13872989
KEGG Compound IDC02001
BioCyc IDALLYL-ALCOHOL
BiGG IDNot Available
Wikipedia LinkAllyl_alcohol
METLIN IDNot Available
PubChem Compound7858
PDB IDNot Available
ChEBI ID16605
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .