Showing Compound 4-Propylphenol (FDB010569)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:11 UTC

Update date

2015-07-20 22:33:50 UTC

Primary ID

FDB010569

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-Propylphenol

Description

4-Propylphenol belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 4-Propylphenol is a medicinal and phenolic tasting compound. Based on a literature review a significant number of articles have been published on 4-Propylphenol.

CAS Number

645-56-7

Structure

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

Synonyms

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Synonym	Source
1-(4-Hydroxyphenyl)propane	HMDB
1-Hydroxy-4-N-propylbenzene	HMDB
1-Hydroxy-4-n-propylbenzene	biospider
1-Hydroxy-4-propylbenzene	HMDB
4-N-Propylphenol	HMDB
4-n-Propylphenol	biospider
4-Propyl-phenol	ChEMBL, HMDB
4-Propylphenol, potassium	MeSH
Dihydrochavicol	HMDB
FEMA 3649	HMDB

Showing 1 to 10 of 17 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.63 g/L	ALOGPS
logP	3.01	ALOGPS
logP	3.07	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	10.31	ChemAxon
pKa (Strongest Basic)	-5.4	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	42.28 m³·mol⁻¹	ChemAxon
Polarizability	15.96 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

4-propylphenol

InChI Identifier

InChI=1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3

InChI Key

KLSLBUSXWBJMEC-UHFFFAOYSA-N

Isomeric SMILES

CCCC1=CC=C(O)C=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
1-hydroxy-2-unsubstituted benzenoid
Phenol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

alkylbenzene (CHEBI:34434 )

Ontology

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp19 120°	DFC
Charge	Not Available
Density	d04 1.09	DFC
Experimental logP	3.20	SANGSTER (1993)
Experimental pKa	pKa1 10.34 (20°)	DFC
Experimental Water Solubility	1.28 mg/mL at 25 oC	SHIU,WY et al. (1994)
Isoelectric point	Not Available
Mass Composition	C 79.37%; H 8.88%; O 11.75%	DFC
Melting Point	Mp 21-22°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	4-Propylphenol, non-derivatized, GC-MS Spectrum	splash10-0a4i-3900000000-858c711ebaae485560d5	Spectrum
GC-MS	4-Propylphenol, non-derivatized, GC-MS Spectrum	splash10-0a4i-3900000000-858c711ebaae485560d5	Spectrum
Predicted GC-MS	4-Propylphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-3900000000-8ba5a6371b85b0a13009	Spectrum
Predicted GC-MS	4-Propylphenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05di-5900000000-c9a0d578ebacd321bdd0	Spectrum
Predicted GC-MS	4-Propylphenol, 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	splash10-000i-0900000000-6897af31a55c6b6c489a	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-4900000000-43041e9d28106a219141	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9200000000-08fc8dee797b19a7e4c3	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-7f68ba72b07d358127ab	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-d5b3c2a3b85333fb73a1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05n3-6900000000-effca18f66999dc6aafb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-3d153ee27562ca42735c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-963f4cd125a2be6c9129	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9200000000-429794511232ff1424e2	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1900000000-8d544965713f5b8a7e30	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-9500000000-538bda137edf1f506dcb	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ou-9000000000-7c6f27a6e2e51f5030b7	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32625

CRC / DFC (Dictionary of Food Compounds) ID

FDL96-F:FDL96-F

EAFUS ID

3232

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

rw1037241

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

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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

Showing 1 to 2 of 2 entries

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference