Record Information
Version1.0
Creation date2010-04-08 22:08:01 UTC
Update date2020-02-24 19:10:52 UTC
Primary IDFDB008312
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAllyl alcohol
DescriptionPresent 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. Allyl alcohol is found in many foods, some of which are jute, common pea, sago palm, and sapodilla.
CAS Number107-18-6
Structure
Thumb
Synonyms
SynonymSource
2-Propen-1-olChEBI
2-PropenolChEBI
2-Propenyl alcoholChEBI
3-HydroxypropeneChEBI
Vinyl carbinolChEBI
VinylcarbinolChEBI
Allylic alcoholMeSH
1-Propen-3-olMeSH
Allyl alcoholdb_source
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
Chemical FormulaC3H6O
IUPAC nameprop-2-en-1-ol
InChI IdentifierInChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2
InChI KeyXXROGKLTLUQVRX-UHFFFAOYSA-N
Isomeric SMILESOCC=C
Average Molecular Weight58.0791
Monoisotopic Molecular Weight58.041864814
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 Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 62.04%; H 10.41%; O 27.55%DFC
Melting PointMp -129°DFC
Boiling PointBp 96-97°DFC
Experimental Water Solubility1000 mg/mL at 20 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP0.17HANSCH,C ET AL. (1995)
Experimental pKapKa 15.5 (25°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 0.85DFC
Refractive Indexn20D 1.4135DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSAllyl alcohol, non-derivatized, GC-MS Spectrumsplash10-0a7i-9000000000-dace94bd535c06f6ec98Spectrum
GC-MSAllyl alcohol, non-derivatized, GC-MS Spectrumsplash10-0a6r-9000000000-50896c7e8c3df69a58baSpectrum
GC-MSAllyl alcohol, non-derivatized, GC-MS Spectrumsplash10-0a6r-9000000000-cdac996ba92e437d2490Spectrum
GC-MSAllyl alcohol, non-derivatized, GC-MS Spectrumsplash10-0a4i-9000000000-4d05af9aa9115ca820bcSpectrum
GC-MSAllyl alcohol, non-derivatized, GC-MS Spectrumsplash10-0a7i-9000000000-dace94bd535c06f6ec98Spectrum
GC-MSAllyl alcohol, non-derivatized, GC-MS Spectrumsplash10-0a6r-9000000000-50896c7e8c3df69a58baSpectrum
GC-MSAllyl alcohol, non-derivatized, GC-MS Spectrumsplash10-0a6r-9000000000-cdac996ba92e437d2490Spectrum
GC-MSAllyl alcohol, non-derivatized, GC-MS Spectrumsplash10-0a4i-9000000000-4d05af9aa9115ca820bcSpectrum
Predicted GC-MSAllyl alcohol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004l-9000000000-caa5e12d8d5b9ab86923Spectrum
Predicted GC-MSAllyl alcohol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-010c-9100000000-ecbfcc5a916a8428e906Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052f-9000000000-d33afd9dd5fc6b1fe0f5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-eb35f930c93caf54828aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-f58ecf2a4824052ae670Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-f3d29465922c7f74b18dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-e8a39758d1ee3b0b04b0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000000000-5b60b5977efc6f678ee0Spectrum
NMRNot Available
ChemSpider ID13872989
ChEMBL IDCHEMBL234926
KEGG Compound IDC02001
Pubchem Compound ID7858
Pubchem Substance IDNot Available
ChEBI ID16605
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31652
CRC / DFC (Dictionary of Food Compounds) IDDFW01-U:DFW01-U
EAFUS IDNot Available
Dr. Duke IDALLYL-ALCOHOL|2-PROPEN-1-OL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1038671
SuperScent IDNot Available
Wikipedia IDAllyl_alcohol
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
anti giardialDUKE
anti HIV22587 A substance that destroys or inhibits replication of viruses.DUKE
anti viral22587 A substance that destroys or inhibits replication of viruses.DUKE
pesticide25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.DUKE
protisticideDUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
pungent
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mustard
  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).