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Record Information
Version1.0
Creation Date2016-05-19 01:35:28 UTC
Update Date2016-11-09 01:09:17 UTC
Accession NumberCHEM004130
Identification
Common NameAllyl alcohol
ClassSmall Molecule
DescriptionA propenol in which the C=C bond connects C-2 and C-3. It is has been found in garlic (Allium sativum). Formerly used as a herbicide for the control of various grass and weed seeds.
Contaminant Sources
  • Clean Air Act Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
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 Mass58.079 g/mol
Monoisotopic Mass58.042 g/mol
CAS Registry Number107-18-6
IUPAC Nameprop-2-en-1-ol
Traditional Nameallyl alcohol
SMILESOCC=C
InChI IdentifierInChI=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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-004l-9000000000-caa5e12d8d5b9ab86923View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a7i-9000000000-dace94bd535c06f6ec98View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a6r-9000000000-50896c7e8c3df69a58baView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a6r-9000000000-cdac996ba92e437d2490View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a4i-9000000000-4d05af9aa9115ca820bcView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS)splash10-010c-9100000000-ecbfcc5a916a8428e906View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a7i-9000000000-dace94bd535c06f6ec98View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a6r-9000000000-50896c7e8c3df69a58baView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a6r-9000000000-cdac996ba92e437d2490View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0a4i-9000000000-4d05af9aa9115ca820bcView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052f-9000000000-d33afd9dd5fc6b1fe0f5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-eb35f930c93caf54828aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-f58ecf2a4824052ae670View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-f3d29465922c7f74b18dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-e8a39758d1ee3b0b04b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000000000-5b60b5977efc6f678ee0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-6e3379842f4da69e8e2bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-6e3379842f4da69e8e2bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-9000000000-0d2051de66c31cfe38baView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-5a0f73206eec5978645dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-5a0f73206eec5978645dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-63bc8cdc1323a90f3d5cView in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0031652
FooDB IDFDB008312
Phenol Explorer IDNot Available
KNApSAcK IDC00054002
BiGG IDNot Available
BioCyc IDALLYL-ALCOHOL
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkAllyl_alcohol
Chemspider ID13872989
ChEBI ID16605
PubChem Compound ID7858
Kegg Compound IDC02001
YMDB IDNot Available
ECMDB IDM2MDB005678
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=18383315
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24594943
3. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.