Showing Compound o-Xylenol (FDB004551)

Record Information

Version

1.0

Creation date

2010-04-08 22:06:17 UTC

Update date

2020-02-24 19:10:57 UTC

Primary ID

FDB004551

Secondary Accession Numbers

FDB008876

Chemical Information

FooDB Name

o-Xylenol

Description

2,3-dimethylphenol is a member of the class of compounds known as ortho cresols. Ortho cresols are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively. 2,3-dimethylphenol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 2,3-dimethylphenol has a chemical, musty, and phenolic taste.

CAS Number

526-75-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1,2,3-Xylenol	HMDB
2,3-Xylenol	HMDB
3-Hydroxy-O-xylene	HMDB
O-3-Xylenol	HMDB
Vic-O-xylenol	HMDB

Predicted Properties

Property	Value	Source
Water Solubility	6.01 g/L	ALOGPS
logP	2.34	ALOGPS
logP	2.7	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	10.48	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	13.84 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

C8H10O

IUPAC name

2,3-dimethylphenol

InChI Identifier

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

InChI Key

QWBBPBRQALCEIZ-UHFFFAOYSA-N

Isomeric SMILES

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

Average Molecular Weight

122.1644

Monoisotopic Molecular Weight

122.073164942

Classification

Description

Belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

O-xylene
Xylene
O-cresol
M-cresol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cytoplasm

Cell and elements:

Extracellular

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
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	o-Xylenol, non-derivatized, GC-MS Spectrum	splash10-0adi-6900000000-3ac5300f3e71fb52e12d	Spectrum
GC-MS	o-Xylenol, non-derivatized, GC-MS Spectrum	splash10-05i0-8900000000-3b3350d848cc8afdd0e2	Spectrum
GC-MS	o-Xylenol, non-derivatized, GC-MS Spectrum	splash10-05i0-8900000000-51d723e665d09753d245	Spectrum
GC-MS	o-Xylenol, non-derivatized, GC-MS Spectrum	splash10-0adi-6900000000-3ac5300f3e71fb52e12d	Spectrum
GC-MS	o-Xylenol, non-derivatized, GC-MS Spectrum	splash10-05i0-8900000000-3b3350d848cc8afdd0e2	Spectrum
GC-MS	o-Xylenol, non-derivatized, GC-MS Spectrum	splash10-05i0-8900000000-51d723e665d09753d245	Spectrum
Predicted GC-MS	o-Xylenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-5900000000-6d3a2b764669c2b9ae97	Spectrum
Predicted GC-MS	o-Xylenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00fu-7900000000-8b03283ba96f632c8fc8	Spectrum
Predicted GC-MS	o-Xylenol, 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-0900000000-9d491d780c6f5e5be58f	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-3900000000-4c98bbbf34096c768b62	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-1029-9100000000-c64141bf91bceb259557	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-d65dd8473638a08aac10	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-7479370ac382e82a9903	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fr-9500000000-04a0e609dc88df5f860f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-3900000000-5b62385bf049d5cf284e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-4900000000-493f64849c4cc668c07f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fvi-9000000000-e3a105276033c65a223d	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-2900000000-0ab9a2e2d25c035e378e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0g4i-9700000000-4dece85c9f1422dcf0f2	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

O-XYLENOL

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

Not Available

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

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Showing Compound o-Xylenol (FDB004551)

Structure for FDB004551 (o-Xylenol)