O-PROPYLPHENOL (CED0046196)

Record Information

Version

1.0

Creation Date

2016-05-19 02:24:31 UTC

Update Date

2026-08-25 10:57:41 UTC

Accession Number

CHEM007348

Identification

Common Name

O-PROPYLPHENOL

Class

Small Molecule

Description

O-PROPYLPHENOL (C9H12O) is a chemical compound with an average molecular weight of 136.19 g/mol. O-PROPYLPHENOL belongs to the phenylpropanes, a subclass of benzene and substituted derivatives within the organic compounds. Industrially, the compound serves as a fragrance, as well as a flavouring and nutrient. It is associated with twelve recorded sources across various sectors. Within electrical and electronic equipment, it is found in antennas, coils, cores yokes or armatures, auxiliary devices, and electrically stimulated smoking devices, among two other sources. In the category of household cleaning and consumer products, it is present in soap detergents, bleaching agents, cigar cigarettes, and perfumes within detergents and soaps. Additionally, it is found in food, food processing and cookware, specifically in the preparation of wine or sparkling wine.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(2-Hydroxyphenyl)propane	ChEBI
1-Hydroxy-2-N-propylbenzene	ChEBI
1-Hydroxy-2-propylbenzene	ChEBI
2-N-Propylphenol	ChEBI
O-Propylphenol	ChEBI
2-Propyl-phenol	HMDB
FEMA 3522	HMDB
O-N-Propylphenol	HMDB
O-Propyl-phenol	HMDB

Chemical Formula

C₉H₁₂O

Average Molecular Mass

136.191 g/mol

Monoisotopic Mass

136.089 g/mol

CAS Registry Number

644-35-9

IUPAC Name

2-propylphenol

Traditional Name

O-propylphenol

SMILES

CCCC1=CC=CC=C1O

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

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-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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0a4i-3900000000-d492c708dcf1c75201aa	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-00bc-6900000000-70464e5f04bc8e274f55	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-0900000000-5ebf826e1761e6f00971	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-0900000000-76f09531ee9dd2bd529c	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-052r-0900000000-3462b197b5b14dd61654	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0900000000-a5486956236d94a3e9a8	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0900000000-d4d796935842816c8f8c	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-0900000000-14d2ae047a957f0c24d5	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-1900000000-6efdf7e7e3bf1c9a50ca	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-2900000000-e0b6f56fa21685b45cfa	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000j-4900000000-7c59eaa80778bf9663e4	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000j-6900000000-2c0cf3d07b88c2ee1715	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000b-8900000000-f37b6c64599cff7170b7	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000b-9700000000-7d050069a599d20ac851	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000b-9600000000-f4a69d9e392079847b24	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0002-9500000000-527b31b666d269bf82e2	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0002-9000000000-0e7708c8c6d6d454c832	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-9000000000-44a426cf55149ddb9031	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-1900000000-8a5018eece42e139adcb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000l-8900000000-6d2e2ba82078a4f11e33	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9100000000-310599f30049c47725fb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-c6f3889b08a126a3a3cf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-a04101f96fca68ed7279	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kf-9700000000-af020dec8cc2d013c6c4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-3d153ee27562ca42735c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-e361c2d05201ea17220a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-9800000000-e43ae1a6635c8a884990	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9400000000-29fd4d8ee6a37006057d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-9800000000-c224d9698692b0fe7612	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-016r-9000000000-4420c26b0132ed970927	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
257.0	Log mg/kg	[140:460]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
507	Auxiliary Devices	Electrical & Electronic Equipment	Not Available
508	Coils	Electrical & Electronic Equipment	Not Available
513	Cores Yokes Or Armatures	Electrical & Electronic Equipment	Not Available
518	Electrically Stimulated Smoking Devices	Electrical & Electronic Equipment	Not Available
521	Fixed Capacitors And Their Manufacture	Electrical & Electronic Equipment	Not Available
524	Hybrid Capacitors	Electrical & Electronic Equipment	Not Available
549	Preparation Of Wine Or Sparkling Wine	Food, food processing & cookware	Not Available
555	Bleaching Agents	Household cleaning & consumer products	Not Available
556	Cigar Cigarettes	Household cleaning & consumer products	Not Available
561	Perfumes Within Detergents And Soaps	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
580	Manufacture Preparation Of Tobacco Products	Industrial manufacturing & chemical processing	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
596	Acaricides	Agriculture & land management	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
602	Molluscicides	Agriculture & land management	Not Available
603	Nematocides	Agriculture & land management	Not Available
604	Pest Attractants	Agriculture & land management	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
606	Plant Growth Regulators	Agriculture & land management	Not Available
607	Rodenticides(1)	Agriculture & land management	Not Available
608	Rodenticides	Agriculture & land management	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
615	Eye Makeup Products	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available
640	Embroidering And Tufting	Textiles, leather & furnishings	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
647	Multicolour Dyeing	Textiles, leather & furnishings	Not Available
654	Sleeve Links	Textiles, leather & furnishings	Not Available
655	Slide Fasteners	Textiles, leather & furnishings	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	556.855
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	433.153
Click to view 3D structure	Polyunsaturated fatty acid lipoxygenase ALOX12	P18054	Humans	Predicted (SEA)	11.1324
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	572.97
Click to view 3D structure	Polyphenol oxidase 1	Q00024	Agaricus bisporus	Predicted (SEA)	0.311397
Click to view 3D structure	Tyrosinase	O42713	Agaricus bisporus	Predicted (SEA)	6.53933
Click to view 3D structure	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1	P08487	Bos taurus	Predicted (SEA)	3.34752
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	204.588
Click to view 3D structure	Polyunsaturated fatty acid lipoxygenase ALOX15	P12530	Oryctolagus cuniculus	Predicted (SEA)	6.61718
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 3	Q64518	Mus musculus	Predicted (SEA)	11.5217
Click to view 3D structure	Tyrosinase	P14679	Humans	Predicted (SEA)	8.01847
Click to view 3D structure	Transcription factor SOX-18	P43680	Mus musculus	Predicted (SEA)	4.20386
Click to view 3D structure	Transcription factor SOX-18	P35713	Humans	Predicted (SEA)	4.20386
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	115.995
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	254.333
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P09917	Humans	Predicted (SEA)	114.205
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	829.406
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	659.928
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	494.732
Click to view 3D structure	5,6-dihydroxyindole-2-carboxylic acid oxidase	P07147	Mus musculus	Predicted (SEA)	0.700643
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	661.952
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	847.934
Click to view 3D structure	Polyunsaturated fatty acid lipoxygenase ALOX15	P16050	Humans	Predicted (SEA)	17.2047
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	820.998
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	445.609