Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:08:00 UTC
Update date2015-07-20 22:20:20 UTC
Primary IDFDB008262
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-Phenyl-1-pentanol
DescriptionFlavouring ingredient
CAS Number10521-91-2
Structure
Thumb
Synonyms
SynonymSource
1-Pentanol, 5-phenyl- (8ci)HMDB
5-Phenyl-pentanolHMDB
5-PhenylpentanolHMDB
BenzenepentanolHMDB
Benzenepentanol, 9ciHMDB
FEMA 3618HMDB
Phenylamyl alcoholHMDB
PhenylpentanolHMDB
5-Phenylpentan-1-olHMDB
1-Pentanol, 5-phenyl-biospider
1-Pentanol, 5-phenyl- (8CI)biospider
Benzenepentanol, 9CIdb_source
Pentanol, 5-phenyl-biospider
Phenylpentanol (van)biospider
Predicted Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP3.01ALOGPS
logP2.83ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity51.43 m³·mol⁻¹ChemAxon
Polarizability20.12 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H16O
IUPAC name5-phenylpentan-1-ol
InChI IdentifierInChI=1S/C11H16O/c12-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10H2
InChI KeyDPZMVZIQRMVBBW-UHFFFAOYSA-N
Isomeric SMILESOCCCCCC1=CC=CC=C1
Average Molecular Weight164.2441
Monoisotopic Molecular Weight164.120115134
Classification
Description belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • 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 CompositionC 80.44%; H 9.82%; O 9.74%DFC
Melting PointNot Available
Boiling PointBp20 155°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 0.98DFC
Refractive Indexn20D 1.5156DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-842073c9e085a8d4ab4aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00dl-9600000000-3c91d115d04ffde29b54View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-1900000000-6e40a7dfa74b35a568d1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-7900000000-b0025749e6a4fb2d0bb4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-9d093b24ab5591302f92View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-513cc5800e17e1cae057View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-535e76c630dd39316e9fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002g-9600000000-c8c22f4a0eff25746ec4View in MoNA
ChemSpider ID55443
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61523
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31624
CRC / DFC (Dictionary of Food Compounds) IDDFH04-A:DFH04-A
EAFUS ID3009
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1037121
SuperScent ID61523
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
carnation
  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.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lemon
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
verbena
  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