Record Information
Version1.0
Creation date2010-04-08 22:10:02 UTC
Update date2015-07-20 22:47:51 UTC
Primary IDFDB012188
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Phenyl-1-propanol
DescriptionOccurs in storax and fern balsam. Also present in Vaccinium spp. fruits, guava fruit and peel, blackberry, other fruits, rum, white wine, shitake mushroom, matsutake mushroom and peated malt. Flavouring ingredient
CAS Number122-97-4
Structure
Thumb
Synonyms
SynonymSource
(3-Hydroxypropyl)benzenebiospider
«gamma»-phenylpropanolbiospider
«gamma»-phenylpropyl alcoholbiospider
1-Hydroxy-3-phenylpropanebiospider
1-Propanol, 3-phenyl-biospider
3- Phenylprophyl alcoholbiospider
3-Benzenepropanolbiospider
3-Phenyl-n-propanolbiospider
3-PHENYL-PROPAN-(1)-OLbiospider
3-Phenylpropan-1-olbiospider
3-Phenylpropanolbiospider
3-Phenylpropanol-1biospider
3-Phenylpropyl alcoholbiospider
Benzenepropanolbiospider
Benzenepropanol, 9CIdb_source
Benzylethyl alcoholbiospider
Dihydrocinnamal alcoholbiospider
FEMA 2885db_source
Gamma-phenylpropanolbiospider
Hydrocinnamic alcoholdb_source
Hydrocinnamyl alcoholdb_source
Laquo gammaraquo -phenylpropanolHMDB
Laquo gammaraquo -phenylpropyl alcoholHMDB
Phenyl-propanolHMDB
Phenylpropanolbiospider
Phenylpropyl alcoholbiospider
Phenylpropylic alcoholbiospider
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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 KeyInChIKey=VAJVDSVGBWFCLW-UHFFFAOYSA-N
Isomeric SMILESOCCCC1=CC=CC=C1
Average Molecular Weight136
Monoisotopic Molecular Weight136
Classification
ClassificationNot classified
Physico-Chemical Properties - Experimental
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014l-5900000000-c47a97802ac7bbbfd8a8View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014l-9600000000-cd72498d79a581fa8818View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-014i-4900000000-1e8aea0aa908c36770d9View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00kf-9500000000-cc463a7ff1b75d911f86View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014l-9600000000-224fcad0fa4e8d6a5168View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-aa99e0d472a35097e910View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00dl-9400000000-96720bbb4a1f40b361b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-0900000000-c87f2f1bb44086eb604dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-2900000000-a18d31e4f141d46156a5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9400000000-db2aa869c184661275ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-7bf2752cd96ad3905effView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-89e1e2771dc423ea9900View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9700000000-71838519e5aa1ac425d4View in MoNA
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
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).