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Showing Compound alpha-Pentylcinnamyl alcohol (FDB015024)

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
Description2-Benzylidene-1-heptanol, also known as 2-pentylcinnamic alcohol, belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety. 2-Benzylidene-1-heptanol is an alcohol, floral, and jasmine tasting compound. Based on a literature review very few articles have been published on 2-Benzylidene-1-heptanol.
CAS Number101-85-9
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
2-Pentylcinnamic alcoholMeSH
alpha-Amylcinnamic alcoholMeSH
(2E)-2-Pentyl-3-phenyl-2-propen-1-olHMDB
2-(Phenylmethylene)-1-heptanolHMDB
2-(Phenylmethylene)-1-heptanol, 9ciHMDB
2-Amyl-3-phenyl-2-propen-1-olHMDB
2-BenzylideneheptanolHMDB
2-Pentyl-3-phenyl-2-propen-1-olHMDB
2-Pentyl-3-phenylprop-2-en-1-olHMDB
a-Amylcinnamyl alcoholHMDB
a-Pentylcinnamyl alcoholHMDB, Generator
alpha-Amylcinnamyl alcoholHMDB
alpha-Pentylcinnamyl alcoholHMDB
Amyl cinnamic alcoholHMDB
BuxinolHMDB
FEMA 2065HMDB
Α-pentylcinnamyl alcoholGenerator
(2e)-2-Pentyl-3-phenyl-2-propen-1-olHMDB
2-(Phenylmethylene)-1-heptanol, 9CIdb_source
2-Benzylidene-1-heptanolmanual
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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 KeyLIPHCKNQPJXUQF-KAMYIIQDSA-N
Isomeric SMILESCCCCC\C(CO)=C\C1=CC=CC=C1
Average Molecular Weight204.308
Monoisotopic Molecular Weight204.151415262
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
  • 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
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSalpha-Pentylcinnamyl alcohol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052f-9800000000-39c22485f0759841fe2fSpectrum
Predicted GC-MSalpha-Pentylcinnamyl alcohol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0pic-9230000000-1565902d1fb7f17e8f48Spectrum
Predicted GC-MSalpha-Pentylcinnamyl alcohol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-2960000000-5748d117223bd287ba932016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052u-7910000000-452746094af9fb064d082016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-3658f2428047985a00802016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0390000000-44fe74fc19ac0f7c4e0a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uk9-1950000000-8f23cd43f307455268eb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dr-8900000000-4835160c0492b35dba7c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-3890000000-2a5712ea77ed55cd2f582021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9700000000-82eb507c26121cbcc7962021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00mo-9500000000-b96c769155989e88764f2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udr-1890000000-756eb5461592fa7e4dd62021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-3490000000-8c36b54d6f08625b5cf02021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-7900000000-4e9beea3b9bf8f7825f32021-09-25View Spectrum
NMRNot Available
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
Food Biomarker OntologyNot Available
VMH 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