Record Information
Version1.0
Creation date2010-04-08 22:11:36 UTC
Update date2015-07-20 23:13:46 UTC
Primary IDFDB015024
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namealpha-Pentylcinnamyl alcohol
DescriptionFlavouring ingredient
CAS Number101-85-9
Structure
Thumb
Synonyms
SynonymSource
(2e)-2-Pentyl-3-phenyl-2-propen-1-olHMDB
2-(Phenylmethylene)-1-heptanolHMDB
2-(Phenylmethylene)-1-heptanol, 9CIdb_source
2-Amyl-3-phenyl-2-propen-1-olbiospider
2-Benzylidene-1-heptanolmanual
2-Benzylideneheptanolbiospider
2-Pentyl-3-phenyl-2-propen-1-oldb_source
2-Pentyl-3-phenylprop-2-en-1-olbiospider
2-Pentylcinnamic alcoholbiospider
a-Amylcinnamyl alcoholdb_source
a-Pentylcinnamyl alcoholdb_source
alpha-Amylcinnamic alcoholbiospider
alpha-Amylcinnamyl alcoholbiospider
alpha-Pentylcinnamyl alcoholbiospider
Amyl cinnamic alcoholbiospider
Buxinolbiospider
FEMA 2065db_source
Predicted Properties
PropertyValueSource
Water Solubility0.03 g/LALOGPS
logP4.18ALOGPS
logP3.84ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)15.14ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity65.88 m³·mol⁻¹ChemAxon
Polarizability25.41 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC14H20O
IUPAC name(2Z)-2-(phenylmethylidene)heptan-1-ol
InChI IdentifierInChI=1S/C14H20O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11,15H,2-3,5,10,12H2,1H3/b14-11-
InChI KeyInChIKey=LIPHCKNQPJXUQF-KAMYIIQDSA-N
Isomeric SMILESCCCCC\C(CO)=C\C1=CC=CC=C1
Average Molecular Weight204
Monoisotopic Molecular Weight204
Classification
DescriptionThis compound belongs to the class of chemical entities known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety.
KingdomChemical entities
Super ClassOrganic compounds
ClassPhenylpropanoids and polyketides
Sub ClassCinnamyl alcohols
Direct ParentCinnamyl alcohols
Alternative Parents
Substituents
  • Cinnamyl alcohol
  • Fatty alcohol
  • Fatty acyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointBp5 141-143°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
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, Positivesplash10-052f-9800000000-39c22485f0759841fe2fView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0pic-9230000000-1565902d1fb7f17e8f48View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-2960000000-5748d117223bd287ba93View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052u-7910000000-452746094af9fb064d08View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-3658f2428047985a0080View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0390000000-44fe74fc19ac0f7c4e0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uk9-1950000000-8f23cd43f307455268ebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dr-8900000000-4835160c0492b35dba7cView in MoNA
ChemSpider ID20122674
ChEMBL IDCHEMBL3182479
KEGG Compound IDNot Available
Pubchem Compound ID6076971
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36170
CRC / DFC (Dictionary of Food Compounds) IDJXY07-U:JXY07-U
EAFUS ID197
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1030791
SuperScent ID5368491
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 / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
jasmine
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
alcohol
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
jasmin
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference