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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:07 UTC
Update Date2019-01-11 19:38:38 UTC
HMDB IDHMDB0029697
Secondary Accession Numbers
  • HMDB29697
Metabolite Identification
Common NameCinnamyl alcohol
DescriptionCinnamyl alcohol is found in anise. Cinnamyl alcohol is a flavouring ingredien
Structure
Data?1547235518
Synonyms
ValueSource
3-Phenyl-2-propen-1-olChEBI
StyrylcarbinolChEBI
ZimtalcoholChEBI
1-Phenyl-1-propen-3-olHMDB
3-Phenyl-2-propene-1-olHMDB
3-Phenyl-2-propenolHMDB
3-Phenylallyl alcoholHMDB
3-Phenylprop-2-en-1-olHMDB
Cinnamic alcoholHMDB
Cinnamyl alcohol, 8ciHMDB
FEMA 2294HMDB
gamma-Phenylallyl alcoholHMDB
Phenyl-2-propen-1-olHMDB
Phenyl-2-propenolHMDB
Phenylallyl alcoholHMDB
StyroneHMDB
Styryl alcoholHMDB
Cinnamyl alcohol, (e)-isomerMeSH
Cinnamyl alcohol, titanium (4+) saltMeSH
Chemical FormulaC9H10O
Average Molecular Weight134.1751
Monoisotopic Molecular Weight134.073164942
IUPAC Name3-phenylprop-2-en-1-ol
Traditional Name3-phenyl-2-propen-1-ol
CAS Registry Number104-54-1
SMILES
OCC=CC1=CC=CC=C1
InChI Identifier
InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2
InChI KeyOOCCDEMITAIZTP-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamyl alcohols
Sub ClassNot Available
Direct ParentCinnamyl alcohols
Alternative Parents
Substituents
  • Cinnamyl alcohol
  • Styrene
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point33 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP1.95Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.34 g/LALOGPS
logP1.93ALOGPS
logP1.82ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)15.62ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity43.19 m³·mol⁻¹ChemAxon
Polarizability15.2 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uyl-4900000000-f5041423af8993736d98JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-010c-9500000000-c3c6821e801767306100JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-0900000000-d61d9fd352f7bed6ae4eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-1900000000-f7dabd1250954bcefebaJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-8900000000-8482f1c6f481aa95c81cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-aee2c26cbb0d652aec2fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-1731b8b6e8d3c392931aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gdl-6900000000-ec41da5c5b1a22a7f9dcJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-0900000000-d61d9fd352f7bed6ae4eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-1900000000-f7dabd1250954bcefebaJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-8900000000-8482f1c6f481aa95c81cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-aee2c26cbb0d652aec2fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-1731b8b6e8d3c392931aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gdl-6900000000-ec41da5c5b1a22a7f9dcJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000887
KNApSAcK IDC00042390
Chemspider ID4444146
KEGG Compound IDC02394
BioCyc IDCINNAMYL-ALC
BiGG IDNot Available
Wikipedia LinkCinnamyl_alcohol
METLIN IDNot Available
PubChem Compound5280511
PDB IDNot Available
ChEBI ID17177
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.. .