Showing Compound 1-Methoxy-4-propylbenzene (FDB010570)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:11 UTC

Update date

2019-11-26 03:03:49 UTC

Primary ID

FDB010570

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-Methoxy-4-propylbenzene

Description

1-Methoxy-4-propylbenzene, also known as para-propylanisole, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 1-Methoxy-4-propylbenzene is a sweet, anise, and fennel tasting compound. 1-Methoxy-4-propylbenzene has been detected, but not quantified in, herbs and spices. This could make 1-methoxy-4-propylbenzene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Methoxy-4-propylbenzene.

CAS Number

104-45-0

Structure

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

Synonyms

Synonym	Source
Para-propylanisole	MeSH
1-Methoxy-4-propyl-benzene	HMDB
1-Methoxy-4-propylbenzene, 9ci	HMDB
4-N-Propylanisole	HMDB
4-Propylanisole	HMDB
4-Propylanisole, 8ci	HMDB
4-Propylmethoxybenzene	HMDB
Dihydroanethole	HMDB
FEMA 2930	HMDB
Methyl P-propylphenyl ether	HMDB
P-N-Propyl anisole	HMDB
P-N-Propylanisole	HMDB
P-Propyl anisole	HMDB
P-Propyl-anisole	HMDB
P-Propylanisole	HMDB
P-Propylmethoxybenzene	HMDB
P-Propylphenol methyl ether	HMDB
Propylanisol	HMDB
1-Methoxy-4-propylbenzene, 9CI	db_source
4-n-Propylanisole	biospider
4-Propylanisole, 8CI	db_source
Anisole, p-propyl-	biospider
Benzene, 1-methoxy-4-propyl-	biospider
Methyl p-propylphenyl ether	biospider
P-n-propyl anisole	biospider
P-n-propylanisole	biospider
P-propyl anisole	biospider
P-propylanisole	biospider
P-propylmethoxybenzene	biospider
P-propylphenol methyl ether	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.066 g/L	ALOGPS
logP	3.71	ALOGPS
logP	3.22	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	46.76 m³·mol⁻¹	ChemAxon
Polarizability	17.98 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

C10H14O

IUPAC name

1-methoxy-4-propylbenzene

InChI Identifier

InChI=1S/C10H14O/c1-3-4-9-5-7-10(11-2)8-6-9/h5-8H,3-4H2,1-2H3

InChI Key

KBHWKXNXTURZCD-UHFFFAOYSA-N

Isomeric SMILES

CCCC1=CC=C(OC)C=C1

Average Molecular Weight

150.2176

Monoisotopic Molecular Weight

150.10446507

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
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Alkyl aryl ether
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant

Biological location:

Subcellular:

Biofluid and excreta:

Saliva

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 79.96%; H 9.39%; O 10.65%	DFC
Melting Point	Not Available
Boiling Point	Bp10 86.5°	DFC
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
GC-MS	1-Methoxy-4-propylbenzene, non-derivatized, GC-MS Spectrum	splash10-00di-4900000000-020014b6d30ecd0402ce	Spectrum
GC-MS	1-Methoxy-4-propylbenzene, non-derivatized, GC-MS Spectrum	splash10-00di-4900000000-22bc0f8539c6db1ca5ad	Spectrum
GC-MS	1-Methoxy-4-propylbenzene, non-derivatized, GC-MS Spectrum	splash10-00di-4900000000-020014b6d30ecd0402ce	Spectrum
GC-MS	1-Methoxy-4-propylbenzene, non-derivatized, GC-MS Spectrum	splash10-00di-4900000000-22bc0f8539c6db1ca5ad	Spectrum
Predicted GC-MS	1-Methoxy-4-propylbenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-2900000000-b8e2d7bd54afdc87192c	Spectrum
Predicted GC-MS	1-Methoxy-4-propylbenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	1-Methoxy-4-propylbenzene, 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	splash10-0udi-0900000000-5781963799cba70994d4	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-2900000000-43821ac477de902a5533	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9300000000-c67e32effd6ee1af1fb8	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-fb7c7aab3f2cbfa147dd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-01855bdee5566b9873c7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00lr-4900000000-e045ba9ebdda55510b8d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1900000000-1945b8d78af452617666	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0k96-6900000000-122e7a186a69efa46251	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fvl-9000000000-5d321cad8309e7d259af	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-22917433edc8ad9dbc2e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-3376cf11b74fcc33c16a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05ox-9600000000-d2bee418506de51042af	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

13850344

ChEMBL ID

CHEMBL3185876

KEGG Compound ID

Not Available

Pubchem Compound ID

7702

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32626

CRC / DFC (Dictionary of Food Compounds) ID

FDL96-F:FDL97-G

EAFUS ID

3192

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

rw1024291

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.
anise	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
licorice	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sassafrass	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fennel	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.