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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:51 UTC

Update Date

2023-02-21 17:22:32 UTC

HMDB ID

HMDB0032625

Secondary Accession Numbers

HMDB32625

Metabolite Identification

Common 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.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Propylphenol, potassium	MeSH
4-Propyl-phenol	ChEMBL, HMDB
1-(4-Hydroxyphenyl)propane	HMDB
1-Hydroxy-4-N-propylbenzene	HMDB
1-Hydroxy-4-propylbenzene	HMDB
4-N-Propylphenol	HMDB
Dihydrochavicol	HMDB
FEMA 3649	HMDB
P-Hydroxypropylbenzene	HMDB
P-N-Propylphenol	HMDB
P-Propyl-phenol	HMDB
P-Propylphenol	HMDB

Chemical Formula

C₉H₁₂O

Average Molecular Weight

136.191

Monoisotopic Molecular Weight

136.088815006

IUPAC Name

4-propylphenol

Traditional Name

4-propylphenol

CAS Registry Number

645-56-7

SMILES

CCCC1=CC=C(O)C=C1

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

Chemical Taxonomy

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

Cellular substructure

Membrane (HMDB: HMDB0032625)
Cell membrane (HMDB: HMDB0032625)

Source

Endogenous

Endogenous (HMDB: HMDB0032625)

Exogenous

Food

Food (HMDB: HMDB0032625)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0032625)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	21 - 22 °C	Not Available
Boiling Point	232.00 to 233.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	1.28 mg/mL at 25 °C	Not Available
LogP	3.20	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	128.514	31661259
DarkChem	[M-H]-	126.614	31661259
DeepCCS	[M+H]+	131.296	30932474
DeepCCS	[M-H]-	127.467	30932474
DeepCCS	[M-2H]-	164.868	30932474
DeepCCS	[M+Na]+	140.145	30932474
AllCCS	[M+H]+	128.6	32859911
AllCCS	[M+H-H2O]+	123.9	32859911
AllCCS	[M+NH4]+	133.0	32859911
AllCCS	[M+Na]+	134.3	32859911
AllCCS	[M-H]-	131.5	32859911
AllCCS	[M+Na-2H]-	133.2	32859911
AllCCS	[M+HCOO]-	135.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Propylphenol	CCCC1=CC=C(O)C=C1	2199.1	Standard polar	33892256
4-Propylphenol	CCCC1=CC=C(O)C=C1	1257.5	Standard non polar	33892256
4-Propylphenol	CCCC1=CC=C(O)C=C1	1266.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Propylphenol,1TMS,isomer #1	CCCC1=CC=C(O[Si](C)(C)C)C=C1	1320.4	Semi standard non polar	33892256
4-Propylphenol,1TBDMS,isomer #1	CCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	1556.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 4-Propylphenol EI-B (Non-derivatized)	splash10-0a4i-3900000000-858c711ebaae485560d5	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-Propylphenol EI-B (Non-derivatized)	splash10-0a4i-3900000000-858c711ebaae485560d5	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Propylphenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-3900000000-8ba5a6371b85b0a13009	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Propylphenol GC-MS (1 TMS) - 70eV, Positive	splash10-05di-5900000000-c9a0d578ebacd321bdd0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Propylphenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Propylphenol 10V, Positive-QTOF	splash10-000i-0900000000-6897af31a55c6b6c489a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Propylphenol 20V, Positive-QTOF	splash10-000i-4900000000-43041e9d28106a219141	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Propylphenol 40V, Positive-QTOF	splash10-00kf-9200000000-08fc8dee797b19a7e4c3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Propylphenol 10V, Negative-QTOF	splash10-000i-0900000000-7f68ba72b07d358127ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Propylphenol 20V, Negative-QTOF	splash10-000i-0900000000-d5b3c2a3b85333fb73a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Propylphenol 40V, Negative-QTOF	splash10-05n3-6900000000-effca18f66999dc6aafb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Propylphenol 10V, Negative-QTOF	splash10-000i-0900000000-3d153ee27562ca42735c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Propylphenol 20V, Negative-QTOF	splash10-000i-0900000000-963f4cd125a2be6c9129	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Propylphenol 40V, Negative-QTOF	splash10-00kf-9200000000-429794511232ff1424e2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Propylphenol 10V, Positive-QTOF	splash10-000i-1900000000-8d544965713f5b8a7e30	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Propylphenol 20V, Positive-QTOF	splash10-0a6r-9500000000-538bda137edf1f506dcb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Propylphenol 40V, Positive-QTOF	splash10-00ou-9000000000-7c6f27a6e2e51f5030b7	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010569

KNApSAcK ID

Not Available

Chemspider ID

12060

KEGG Compound ID

C14311

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12580

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1037241

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 4-Propylphenol (HMDB0032625)

MOL for HMDB0032625 (4-Propylphenol)

3D MOL for HMDB0032625 (4-Propylphenol)

3D SDF for HMDB0032625 (4-Propylphenol)

3D-SDF for HMDB0032625 (4-Propylphenol)

PDB for HMDB0032625 (4-Propylphenol)

3D PDB for HMDB0032625 (4-Propylphenol)

SMILES for HMDB0032625 (4-Propylphenol)

INCHI for HMDB0032625 (4-Propylphenol)

Structure for HMDB0032625 (4-Propylphenol)

3D Structure for HMDB0032625 (4-Propylphenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra