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Showing Compound 3-Phenyl-1-propanol (FDB012188)

Record Information
Version1.0
Creation date2010-04-08 22:10:02 UTC
Update date2019-11-26 03:06:21 UTC
Primary IDFDB012188
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Phenyl-1-propanol
Description3-Phenyl-1-propanol belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 3-Phenyl-1-propanol is a sweet, anise, and balsam tasting compound. 3-Phenyl-1-propanol is found, on average, in the highest concentration within bilberries (Vaccinium myrtillus). 3-Phenyl-1-propanol has also been detected, but not quantified in, several different foods, such as evergreen blackberries (Rubus laciniatus), mushrooms, highbush blueberries (Vaccinium corymbosum), pomes, and alcoholic beverages. This could make 3-phenyl-1-propanol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3-Phenyl-1-propanol.
CAS Number122-97-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(3-Hydroxypropyl)benzeneHMDB
1-Hydroxy-3-phenylpropaneHMDB
3- Phenylprophyl alcoholHMDB
3-BenzenepropanolHMDB
3-Phenyl-N-propanolHMDB
3-PHENYL-propan-(1)-olHMDB
3-Phenylpropan-1-olHMDB
3-PhenylpropanolHMDB
3-Phenylpropanol-1HMDB, MeSH
3-Phenylpropyl alcoholHMDB
BenzenepropanolHMDB
Benzenepropanol, 9ciHMDB
Benzylethyl alcoholHMDB
Dihydrocinnamal alcoholHMDB
FEMA 2885HMDB
gamma-PhenylpropanolHMDB
Hydrocinnamic alcoholHMDB
Hydrocinnamyl alcoholHMDB
laquo gammaraquo -PhenylpropanolHMDB
laquo gammaraquo -Phenylpropyl alcoholHMDB
Phenyl-propanolHMDB
PhenylpropanolHMDB
Phenylpropyl alcoholHMDB
Phenylpropylic alcoholHMDB
3-Phenyl-1-propanolMeSH
«gamma»-phenylpropanolbiospider
«gamma»-phenylpropyl alcoholbiospider
1-Propanol, 3-phenyl-biospider
3-Phenyl-n-propanolbiospider
3-PHENYL-PROPAN-(1)-OLbiospider
Benzenepropanol, 9CIdb_source
Gamma-phenylpropanolbiospider
Laquo gammaraquo -phenylpropanolHMDB
Laquo gammaraquo -phenylpropyl alcoholHMDB
Propanol, phenyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility3.97 g/LALOGPS
logP2ALOGPS
logP1.94ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)15.96ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity42.23 m³·mol⁻¹ChemAxon
Polarizability15.96 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H12O
IUPAC name3-phenylpropan-1-ol
InChI IdentifierInChI=1S/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2
InChI KeyVAJVDSVGBWFCLW-UHFFFAOYSA-N
Isomeric SMILESOCCCC1=CC=CC=C1
Average Molecular Weight136.191
Monoisotopic Molecular Weight136.088815006
Classification
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • 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

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 79.37%; H 8.88%; O 11.75%DFC
Melting Point<-18 oC
Boiling PointBp0.4 95-97°DFC
Experimental Water Solubility5.68 mg/mL at 25 oCVALVANI,SC et al. (1981)
Experimental logP1.88HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd244 1.006DFC
Refractive Indexn23D 1.5351DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS3-Phenyl-1-propanol, non-derivatized, GC-MS Spectrumsplash10-014l-5900000000-c47a97802ac7bbbfd8a8Spectrum
GC-MS3-Phenyl-1-propanol, non-derivatized, GC-MS Spectrumsplash10-014l-9600000000-cd72498d79a581fa8818Spectrum
GC-MS3-Phenyl-1-propanol, non-derivatized, GC-MS Spectrumsplash10-014i-4900000000-1e8aea0aa908c36770d9Spectrum
GC-MS3-Phenyl-1-propanol, non-derivatized, GC-MS Spectrumsplash10-00kf-9500000000-cc463a7ff1b75d911f86Spectrum
GC-MS3-Phenyl-1-propanol, non-derivatized, GC-MS Spectrumsplash10-014l-9600000000-224fcad0fa4e8d6a5168Spectrum
GC-MS3-Phenyl-1-propanol, non-derivatized, GC-MS Spectrumsplash10-014l-5900000000-c47a97802ac7bbbfd8a8Spectrum
GC-MS3-Phenyl-1-propanol, non-derivatized, GC-MS Spectrumsplash10-014l-9600000000-cd72498d79a581fa8818Spectrum
GC-MS3-Phenyl-1-propanol, non-derivatized, GC-MS Spectrumsplash10-014i-4900000000-1e8aea0aa908c36770d9Spectrum
GC-MS3-Phenyl-1-propanol, non-derivatized, GC-MS Spectrumsplash10-00kf-9500000000-cc463a7ff1b75d911f86Spectrum
GC-MS3-Phenyl-1-propanol, non-derivatized, GC-MS Spectrumsplash10-014l-9600000000-224fcad0fa4e8d6a5168Spectrum
Predicted GC-MS3-Phenyl-1-propanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9300000000-aa99e0d472a35097e910Spectrum
Predicted GC-MS3-Phenyl-1-propanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dl-9400000000-96720bbb4a1f40b361b8Spectrum
Predicted GC-MS3-Phenyl-1-propanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-0900000000-c87f2f1bb44086eb604d2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-2900000000-a18d31e4f141d46156a52015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9400000000-db2aa869c184661275ce2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-7bf2752cd96ad3905eff2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-89e1e2771dc423ea99002015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9700000000-71838519e5aa1ac425d42015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052r-0900000000-673e7f58e236d70f048b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0670-1900000000-acbf41cf01852b66be4d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-9000000000-e456bb169f0d9d4a9dc52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kf-9800000000-a9a5dae2b862582b44f82021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9400000000-7e7b5c119c60ca0e2a792021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-8626a2c4ada2686bfb9f2021-09-25View Spectrum
NMRNot Available
ChemSpider ID13871718
ChEMBL IDCHEMBL1606391
KEGG Compound IDNot Available
Pubchem Compound ID31234
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33962
CRC / DFC (Dictionary of Food Compounds) IDHDZ15-U:HDZ15-U
EAFUS ID3015
Dr. Duke ID3-PHENYL-PROPAN-1-OL
BIGG IDNot Available
KNApSAcK IDC00035115
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID122-97-4
GoodScent IDrw1010171
SuperScent ID31234
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
cinnamon
  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
anise
  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
fruit
  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.
spicy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cinnamyl
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mignonette
  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.
Files
MSDSNot Available
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).