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Showing Compound Cinnamyl alcohol (FDB000887)

Record Information
Version1.0
Creation date2010-04-08 22:04:45 UTC
Update date2018-05-28 18:41:40 UTC
Primary IDFDB000887
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCinnamyl alcohol
DescriptionFlavouring ingredient. Cinnamyl alcohol is found in many foods, some of which are papaya, kumquat, german camomile, and common mushroom.
CAS Number104-54-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
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)-isomerHMDB
Cinnamyl alcohol, titanium (4+) saltHMDB
(Z)-3-Phenyl-2-propen-1-olChEBI
Cinnamyl alcohol, 8CIdb_source
Z-Cinnamyl alcoholChEBI
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
Chemical FormulaC9H10O
IUPAC name3-phenylprop-2-en-1-ol
InChI IdentifierInChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2
InChI KeyOOCCDEMITAIZTP-UHFFFAOYSA-N
Isomeric SMILESOCC=CC1=CC=CC=C1
Average Molecular Weight134.1751
Monoisotopic Molecular Weight134.073164942
Classification
Description 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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 80.56%; H 7.51%; O 11.92%DFC
Melting Point33 oC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logP1.95HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uyl-4900000000-f5041423af8993736d98View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-010c-9500000000-c3c6821e801767306100View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-0900000000-d61d9fd352f7bed6ae4eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-1900000000-f7dabd1250954bcefebaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-8900000000-8482f1c6f481aa95c81cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-aee2c26cbb0d652aec2fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-1731b8b6e8d3c392931aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gdl-6900000000-ec41da5c5b1a22a7f9dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-0900000000-d61d9fd352f7bed6ae4eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-1900000000-f7dabd1250954bcefebaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-8900000000-8482f1c6f481aa95c81cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-aee2c26cbb0d652aec2fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-1731b8b6e8d3c392931aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gdl-6900000000-ec41da5c5b1a22a7f9dcView in MoNA
ChemSpider ID4444146
ChEMBL IDCHEMBL118958
KEGG Compound IDC02394
Pubchem Compound ID5280511
Pubchem Substance IDNot Available
ChEBI ID17177
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29697
CRC / DFC (Dictionary of Food Compounds) IDBLR24-Y:BLR24-Y
EAFUS ID652
Dr. Duke IDCINNAMIC-ALCOHOL|CINNAMYL-ALCOHOL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID104-54-1
GoodScent IDrw1003291
SuperScent ID5315892
Wikipedia IDNot Available
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
allelochemicDUKE
allergenic50904 A chemical compound which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.DUKE
anti mutagenicDUKE
FEMADUKE
herbicide24527 A substance used to destroy plant pests.DUKE
irritantDUKE
nematicide25491 A substance used to destroy pests of the phylum Nematoda (roundworms).DUKE
perfumery48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.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
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
oil
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
hyacinth
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsam
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
powdery
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cinnamic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter
  1. Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
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).