Showing Compound 2-Propylphenol (FDB010568)

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

FDB010568

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Propylphenol

Description

2-Propylphenol belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 2-Propylphenol is a medicinal, phenolic, and smoky tasting compound. Based on a literature review a small amount of articles have been published on 2-Propylphenol.

CAS Number

644-35-9

Structure

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

Synonyms

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Synonym	Source
1-(2-Hydroxyphenyl)propane	ChEBI
1-Hydroxy-2-N-propylbenzene	ChEBI
1-Hydroxy-2-n-propylbenzene	biospider
1-Hydroxy-2-propylbenzene	ChEBI
2-N-Propylphenol	ChEBI
2-n-Propylphenol	biospider
2-Propyl-phenol	HMDB
FEMA 3522	HMDB
O-N-Propylphenol	HMDB
O-n-propylphenol	biospider

Showing 1 to 10 of 15 entries

Predicted Properties

Property	Value	Source
Water Solubility	2.55 g/L	ALOGPS
logP	2.95	ALOGPS
logP	3.07	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	10.3	ChemAxon
pKa (Strongest Basic)	-5.5	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	15.77 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

2-propylphenol

InChI Identifier

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

InChI Key

LCHYEKKJCUJAKN-UHFFFAOYSA-N

Isomeric SMILES

CCCC1=CC=CC=C1O

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-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp 220-220.5°	DFC
Charge	Not Available
Density	d1515 1	DFC
Experimental logP	2.93	HANSCH,C ET AL. (1995)
Experimental pKa	pKa1 10.47 (25°)	DFC
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 79.37%; H 8.88%; O 11.75%	DFC
Melting Point	7 oC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	2-Propylphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-3900000000-d492c708dcf1c75201aa	Spectrum
Predicted GC-MS	2-Propylphenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00bc-6900000000-70464e5f04bc8e274f55	Spectrum
Predicted GC-MS	2-Propylphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, negative	splash10-000i-0900000000-5ebf826e1761e6f00971	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, negative	splash10-000i-0900000000-76f09531ee9dd2bd529c	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, negative	splash10-052r-0900000000-3462b197b5b14dd61654	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, negative	splash10-0a4i-0900000000-a5486956236d94a3e9a8	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - n/a 9V, negative	splash10-0a4i-0900000000-d4d796935842816c8f8c	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 0V, positive	splash10-000i-0900000000-14d2ae047a957f0c24d5	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, positive	splash10-000i-1900000000-6efdf7e7e3bf1c9a50ca	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, positive	splash10-000i-2900000000-e0b6f56fa21685b45cfa	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, positive	splash10-000j-4900000000-7c59eaa80778bf9663e4	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, positive	splash10-000j-6900000000-2c0cf3d07b88c2ee1715	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, positive	splash10-000b-8900000000-f37b6c64599cff7170b7	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, positive	splash10-000b-9700000000-7d050069a599d20ac851	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-000b-9600000000-f4a69d9e392079847b24	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-0002-9500000000-527b31b666d269bf82e2	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - n/a 9V, positive	splash10-0002-9000000000-0e7708c8c6d6d454c832	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - n/a 9V, positive	splash10-004i-9000000000-44a426cf55149ddb9031	2020-07-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1900000000-8a5018eece42e139adcb	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000l-8900000000-6d2e2ba82078a4f11e33	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-310599f30049c47725fb	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-c6f3889b08a126a3a3cf	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-a04101f96fca68ed7279	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9700000000-af020dec8cc2d013c6c4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-3d153ee27562ca42735c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-e361c2d05201ea17220a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9800000000-e43ae1a6635c8a884990	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

12050

ChEMBL ID

CHEMBL225569

KEGG Compound ID

Not Available

Pubchem Compound ID

12570

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32624

CRC / DFC (Dictionary of Food Compounds) ID

FDL89-F:FDL89-F

EAFUS ID

3231

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

JZ4

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1036681

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

No data available in table

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