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Record Information
Version5.0
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, also known as 2-propen-1-ol or vinyl carbinol, 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). Allyl alcohol exists in all living organisms, ranging from bacteria to humans. Allyl alcohol is a mustard and pungent tasting compound. Allyl alcohol is found, on average, in the highest concentration within soft-necked garlics (Allium sativum L. var. sativum). Allyl alcohol has also been detected, but not quantified in, several different foods, such as sourdough, spelts (Triticum spelta), pummelos (Citrus maxima), mustard spinaches (Brassica perviridis), and breakfast cereal. This could make allyl alcohol a potential biomarker for the consumption of these foods. Allyl alcohol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Allyl alcohol.
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 Molecular Properties
PropertyValueReference
Melting Point-129 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000 mg/mL at 20 °CNot Available
LogP0.17Not Available
Predicted Molecular 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
Predicted Spectral Properties

Collision Cross Sections

NameAdductTypeData SourceValueReference

Retention Indices

Underivatized

Not Available

Derivatized

DerivativeValueReference
Allyl alcohol,1TMS,#1707.3534https://arxiv.org/abs/1905.12712
Allyl alcohol,1TBDMS,#1919.48https://arxiv.org/abs/1905.12712
Spectra

GC-MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a7i-9000000000-dace94bd535c06f6ec982017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-50896c7e8c3df69a58ba2017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-cdac996ba92e437d24902017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-4d05af9aa9115ca820bc2017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a7i-9000000000-dace94bd535c06f6ec982018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-50896c7e8c3df69a58ba2018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-cdac996ba92e437d24902018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-4d05af9aa9115ca820bc2018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9000000000-caa5e12d8d5b9ab869232017-09-01View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-010c-9100000000-ecbfcc5a916a8428e9062017-10-06View Spectrum

LC-MS/MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052f-9000000000-d33afd9dd5fc6b1fe0f52015-05-26View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-eb35f930c93caf54828a2015-05-26View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-f58ecf2a4824052ae6702015-05-26View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-f3d29465922c7f74b18d2015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-e8a39758d1ee3b0b04b02015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000000000-5b60b5977efc6f678ee02015-05-27View Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Breath
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedChildren (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 IDC00054002
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
MarkerDB 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.. .