Dihydroconiferyl alcohol (CHEM034008)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:35:48 UTC
Update Date2016-11-09 01:21:03 UTC
Accession NumberCHEM034008
Identification
Common NameDihydroconiferyl alcohol
ClassSmall Molecule
DescriptionA member of class of phenols that is 2-methoxyphenol substituted by a 3-hydroxypropyl group at position 4.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-(4-Guaiacyl)propanolChEBI
3-(4-Hydroxy-3-methoxyphenyl)-propan-1-olChEBI
Guaiacyl propanolChEBI
4-Hydroxy-3-methoxy-benzenepropanolKegg
4-Hydroxy-3-methoxybenzenepropanolPhytoBank
1-Guaiacyl-3-propanolPhytoBank
3-(3-Methoxy-4-hydroxyphenyl)-1-propanolPhytoBank
3-(3-Methoxy-4-hydroxyphenyl)propanolPhytoBank
3-(4-Hydroxy-3-methoxyphenyl)-1-propanolPhytoBank
3-(4-Hydroxy-3-methoxyphenyl)propanolPhytoBank
3-(p-Hydroxy-m-methoxyphenyl)-1-propanolPhytoBank
3-Guaiacyl-1-propanolPhytoBank
4-(3-Hydroxypropyl)-2-methoxyphenolPhytoBank
4-(3-Hydroxypropyl)guaiacolPhytoBank
4-(gamma-Hydroxypropyl)-2-methoxyphenolPhytoBank
4-(γ-Hydroxypropyl)-2-methoxyphenolPhytoBank
4-PropanolguaiacolPhytoBank
DHCAPhytoBank
Guaiacyl-3-propanolPhytoBank
Chemical FormulaC10H14O3
Average Molecular Mass182.216 g/mol
Monoisotopic Mass182.094 g/mol
CAS Registry Number2305-13-7
IUPAC Name4-(3-hydroxypropyl)-2-methoxyphenol
Traditional Namedihydroconiferyl alcohol
SMILESCOC1=C(O)C=CC(CCCO)=C1
InChI IdentifierInChI=1S/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-5,7,11-12H,2-3,6H2,1H3
InChI KeyMWOMNLDJNQWJMK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • 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 Solubility2.18 g/LALOGPS
logP1.25ALOGPS
logP1.48ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)10.28ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.67 m³·mol⁻¹ChemAxon
Polarizability19.84 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0159-0900000000-f354db0e6b5ab9b923feSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0159-1900000000-a9edca5a96c2e9a40c52Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ri-9700000000-271edbbb8e115de77cd6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-5f4d117a5207afd3ada1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-ab761b8a89b094c8def4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mx-4900000000-6612c83ca71953794b4fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-43bfe6d2a6003e704663Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00m0-0900000000-c67da4299630e5e90bf1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9500000000-657bd91760e40af51eb4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-609b94dcfe7b2ab4c62fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-5b2c03e21fb647e3e56eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-009i-1900000000-a291ff928dae699a06b5Spectrum
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 IDHMDB0303757
FooDB IDFDB020694
Phenol Explorer IDNot Available
KNApSAcK IDC00002736
BiGG IDNot Available
BioCyc IDCPD-94
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID15941
ChEBI ID4559
PubChem Compound IDNot Available
Kegg Compound IDC10448
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=21664814
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23944031