4-ALLYLPHENOL (CHEM004663)

Record Information
Version1.0
Creation Date2016-05-19 01:53:27 UTC
Update Date2026-08-25 07:50:19 UTC
Accession NumberCHEM004663
Identification
Common Name4-ALLYLPHENOL
ClassSmall Molecule
Description
A phenylpropanoid that is phenol substituted by a prop-2-enyl group at position 4.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-(2-Propenyl)phenolChEBI
4-(Prop-2-enyl)-phenolChEBI
4-AllylphenolChEBI
gamma-(p-Hydroxyphenyl)-alpha-propyleneChEBI
p-AllylphenolChEBI
p-ChavicolChEBI
p-HydroxyallylbenzeneChEBI
g-(p-Hydroxyphenyl)-a-propyleneGenerator
Γ-(p-hydroxyphenyl)-α-propyleneGenerator
3-(P-Hydroxyphenyl)-1-propeneHMDB
4-(2-Propenyl)-phenolHMDB
alpha -PropyleneHMDB
laquo gammaraquo -(P-Hydroxyphenyl)-alpha -propyleneHMDB
P-Allyl-phenolHMDB
P-HydroxyallylpropeneHMDB
Phenol, 4-(2-propenyl)- (9ci)HMDB
Phenol, P-allyl- (8ci)HMDB
Chemical FormulaC9H10O
Average Molecular Mass134.175 g/mol
Monoisotopic Mass134.073 g/mol
CAS Registry Number501-92-8
IUPAC Name4-(prop-2-en-1-yl)phenol
Traditional Namechavicol
SMILESOC1=CC=C(CC=C)C=C1
InChI IdentifierInChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2
InChI KeyRGIBXDHONMXTLI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub Class1-hydroxy-2-unsubstituted benzenoids
Direct Parent1-hydroxy-2-unsubstituted benzenoids
Alternative Parents
Substituents
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility2.46 g/LALOGPS
logP2.46ALOGPS
logP2.77ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.33 m³·mol⁻¹ChemAxon
Polarizability14.95 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
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
External Links
DrugBank IDNot Available
HMDB IDHMDB0034107
FooDB IDFDB012373
Phenol Explorer IDNot Available
KNApSAcK IDC00000621
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkChavicol
Chemspider ID21105856
ChEBI ID50158
PubChem Compound ID68148
Kegg Compound IDC16930
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.