Showing Compound 1-Phenyl-1-propanol (FDB008267)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:00 UTC

Update date

2018-05-28 23:17:39 UTC

Primary ID

FDB008267

Secondary Accession Numbers

FDB008268

Chemical Information

FooDB Name

1-Phenyl-1-propanol

Description

1-Phenyl-1-propanol belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 1-Phenyl-1-propanol is a sweet, balsam, and floral tasting compound. Based on a literature review a significant number of articles have been published on 1-Phenyl-1-propanol.

CAS Number

93-54-9

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
alpha-Ethylbenzyl alcohol	MeSH
a-Ethylbenzenemethanol, 9ci	HMDB
a-Ethylbenzyl alcohol	HMDB
a-Hydroxypropylbenzene	HMDB
Ejibil	HMDB
Ethylphenylcarbinol	HMDB
Felicur	HMDB
FEMA 2884	HMDB
Livonal	HMDB
Other proprietary names	HMDB
Phenycholon	HMDB
SH 261	HMDB
1-Phenyl-1-propanol	MeSH
a-Ethylbenzenemethanol, 9CI	db_source

Predicted Properties

Property	Value	Source
Water Solubility	7.25 g/L	ALOGPS
logP	2.03	ALOGPS
logP	2.14	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	14.49	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	41.82 m³·mol⁻¹	ChemAxon
Polarizability	15.79 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C9H12O

IUPAC name

1-phenylpropan-1-ol

InChI Identifier

InChI=1S/C9H12O/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3

InChI Key

DYUQAZSOFZSPHD-UHFFFAOYSA-N

Isomeric SMILES

CCC(O)C1=CC=CC=C1

Average Molecular Weight

136.191

Monoisotopic Molecular Weight

136.088815006

Classification

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 79.37%; H 8.88%; O 11.75%	DFC
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	1-Phenyl-1-propanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-056r-9600000000-e5e8f21c2cbdab274a98	Spectrum
Predicted GC-MS	1-Phenyl-1-propanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00b9-9800000000-9c2dc2c965faf7626928	Spectrum
Predicted GC-MS	1-Phenyl-1-propanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	1-Phenyl-1-propanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014r-0900000000-5b68768cf41e68e8b49f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014r-3900000000-825ff1c57bbf8e0fe8a5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00mo-9300000000-9c9fec39f403821f1562	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-c34ce11160ac3f5912e4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-2900000000-9df0cf2204dbe6176d1b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9300000000-601120ccc49a056d6b73	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kf-9700000000-abdf1bfbc5406d2e1fad	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-cf421bb60d51f4a453a2	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-9000000000-3b3678feedcc51a4fb4a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-94a0103053c1314e4c1f	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0550-8900000000-43247a698fc443d997e0	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-80ad1babe4e18095c646	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

DFJ59-E:DFJ59-E

EAFUS ID

3014

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1000941

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsam	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.