Cannabis Compound Database: Showing Compound Card for 2,5-Dimethylphenol (CDB006382)

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Record Information

Version

1.0

Created at

2021-01-13 17:43:44 UTC

Updated at

2021-01-13 17:43:46 UTC

CannabisDB ID

CDB006382

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

2,5-Dimethylphenol

Description

2,5-Dimethylphenol, also known as 1,2,5-xylenol or 2-hydroxy-p-xylene, belongs to the class of organic compounds known as p-xylenols. These are aromatic compounds that contain a p-xylenol moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 4-positions, and at least one hydroxyl group. 2,5-Dimethylphenol is an extremely weak basic (essentially neutral) compound (based on its pKa). 2,5-Dimethylphenol is a sweet, bacon, and naphthyl tasting compound. Outside of the human body, 2,5-Dimethylphenol has been detected, but not quantified in, a few different foods, such as alcoholic beverages, arabica coffee, and coffee and coffee products. This could make 2,5-dimethylphenol a potential biomarker for the consumption of these foods. 2,5-Dimethylphenol is also a constituent of cannabis smoke. 2,5-Dimethylphenol is formed during the combustion of cannabis.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
25-Dimethylphenol	ChEMBL, HMDB
25-Dimethyl-phenol	ChEMBL, HMDB
1,2,5-Xylenol	HMDB
1,4-Dimethyl-2-hydroxybenzene	HMDB
1-Hydroxy-2,5-dimethylbenzene	HMDB
2,5'-Xylenol	HMDB
2,5-Dimethyl phenol	HMDB
2,5-Dimethyl-phenol	HMDB
2,5-Xylenol	HMDB
2,5-Xylenol, 8ci	HMDB
2-Hydroxy-P-xylene	HMDB
3,6-Dimethylphenol	HMDB
3,6-Xylenol	HMDB
6-Methyl-m-cresol	HMDB
FEMA 3595	HMDB
Hydroxy-P-xylene	HMDB
P-2-Xylenol	HMDB
P-Xylenol	HMDB

Chemical Formula

C₈H₁₀O

Average Molecular Weight

122.1644

Monoisotopic Molecular Weight

122.073164942

IUPAC Name

2,5-dimethylphenol

Traditional Name

2,5-dimethylphenol

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=C(C)C=C1

InChI Identifier

InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3

InChI Key

NKTOLZVEWDHZMU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-xylenols. These are aromatic compounds that contain a p-xylenol moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 4-positions, and at least one hydroxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Xylenes

Direct Parent

p-Xylenols

Alternative Parents

Substituents

P-xylenol
P-xylene
O-cresol
M-cresol
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

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
logP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.35	ALOGPS
logP	2.7	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	10.47	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	0	ChemAxon
Refractivity	38.12 m³·mol⁻¹	ChemAxon
Polarizability	13.99 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

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	2,5-Dimethylphenol, non-derivatized, GC-MS Spectrum	splash10-05i0-5900000000-0b63ea14970dee15cedb	Spectrum
GC-MS	2,5-Dimethylphenol, non-derivatized, GC-MS Spectrum	splash10-00di-8900000000-1425cd74879c3086c0ba	Spectrum
GC-MS	2,5-Dimethylphenol, non-derivatized, GC-MS Spectrum	splash10-00di-8900000000-1425cd74879c3086c0ba	Spectrum
GC-MS	2,5-Dimethylphenol, non-derivatized, GC-MS Spectrum	splash10-05fr-7900000000-836015716b2996224a2b	Spectrum
GC-MS	2,5-Dimethylphenol, non-derivatized, GC-MS Spectrum	splash10-00di-3900000000-2d64127f5ece7e1ccc6f	Spectrum
GC-MS	2,5-Dimethylphenol, non-derivatized, GC-MS Spectrum	splash10-05i0-5900000000-0b63ea14970dee15cedb	Spectrum
GC-MS	2,5-Dimethylphenol, non-derivatized, GC-MS Spectrum	splash10-00di-8900000000-1425cd74879c3086c0ba	Spectrum
GC-MS	2,5-Dimethylphenol, non-derivatized, GC-MS Spectrum	splash10-00di-8900000000-1425cd74879c3086c0ba	Spectrum
GC-MS	2,5-Dimethylphenol, non-derivatized, GC-MS Spectrum	splash10-05fr-7900000000-836015716b2996224a2b	Spectrum
GC-MS	2,5-Dimethylphenol, non-derivatized, GC-MS Spectrum	splash10-00di-3900000000-2d64127f5ece7e1ccc6f	Spectrum
Predicted GC-MS	2,5-Dimethylphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-4900000000-14ef861a632bd3f0618e	Spectrum
Predicted GC-MS	2,5-Dimethylphenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00fr-6900000000-1f78f294a8d53461e019	Spectrum
Predicted GC-MS	2,5-Dimethylphenol, 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	splash10-00di-0900000000-b8da4988f6af898d67e1	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-3900000000-af0fc36345f689074982	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kdi-9200000000-4fcd75637b64e3b4da23	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-e85b46bbf9f892bcf76d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-1093825cba6916ba4ec4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9500000000-04ac034b2608ef8aad50	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1900000000-493ff8252c0b6187420a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-9400000000-b3eaab7808f03a68089d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-8d9e622c62072853b609	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-99acd0a74fdc923b2838	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-7900000000-5d8b6aeb856295d7d842	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9800000000-010cf97b5ac5d7fb7b80	2021-09-24	View Spectrum

NMR

Not Available

Pathways

Not Available

Protein Targets

Enzymes

Not Available

Transporters

Not Available

Metal Bindings

Not Available

Receptors

Not Available

Transcriptional Factors

Not Available

Concentrations Data

Not Available

External Links

HMDB ID

HMDB0030540

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002413

KNApSAcK ID

C00052609

Chemspider ID

13839128

KEGG Compound ID

Not Available

BioCyc ID

CPD-16609

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7267

PDB ID

Not Available

ChEBI ID

421375

References

General References

Not Available

Showing Compound Card for 2,5-Dimethylphenol (CDB006382)

Structure for CDB006382 (2,5-Dimethylphenol)