2,6-Xylenol

Athanor · official

C₈H₁₀O · 122.16 g/mol

IUPAC name: 2,6-dimethylphenol

Also called 2,6-dimethylphenol, xylenol

Reagents Rings

Open in Athanor

Drawn from its SMILES with RDKit

DangerToxic if swallowed · Toxic in contact with skin · Causes severe skin burns and eye damage · Toxic to aquatic life with long lasting effects

Names and identifiers

IUPAC name: 2,6-dimethylphenol
Synonyms: 2,6-dimethylphenol, xylenol, 2,6-DIMETHYLPHENOL
+ 37 more
Phenol, 2,6-dimethyl-, Vic-m-xylenol, 1-Hydroxy-2,6-dimethylbenzene, 2-Hydroxy-m-xylene, 2,6-Dmp, Xylenol 235, FEMA No. 3249, DTXSID9024063, I8N0RO87OV, m-2-Xylenol, AI3-08524, NSC-2123, DTXCID404063, RefChem:83336, 209-400-1, 2,6-Dimethyl phenol, 2,6-Dimethyl-phenol, 2-Hydroxy-1,3-dimethylbenzene, Dimethylphenol, 2,6-, NSC 2123, MFCD00002240, CHEMBL30106, 1,3-Dimethyl-2-hydroxybenzene, 2,6-Dimethylphenol-3,4,5-d3, CAS-576-26-1, HSDB 5697, EINECS 209-400-1, UNII-I8N0RO87OV, FEMA 3249, 2MY, Mexiletine Hydrochloride Imp. A (EP); Mexiletine Imp. A (EP); 2,6-Dimethylphenol; Mexiletine Hydrochloride Impurity A; Mexiletine Impurity A, 2.6-xylenol, 2,6 Dimethylphenol, 2,6-di-methylphenol, 1,2,6-Xylenol, 1,3,2-Xylenol, Phenol,2,6-dimethyl-
Molecular formula: C₈H₁₀O
Empirical formula: C₈H₁₀O
Molecular weight: 122.16 g/mol
Exact mass: 122.07316
CAS number: 576-26-1
PubChem CID: 11335
Canonical SMILES: CC1=C(C(=CC=C1)C)O
Isomeric SMILES: CC1=C(C(=CC=C1)C)O
InChI: InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3
InChIKey: NXXYKOUNUYWIHA-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

TemperaturePressureDensity

Appearance: 2,6-dimethylphenol is a colorless to off-white crystalline solid with a sweet tarry odor. Odor threshold concentration: 0.4 mg/L. (NTP, 1992)[1]
2 values
From CAMEO Chemicals, the most authoritative source here.
Value As written Source
–shown 2,6-dimethylphenol is a colorless to off-white crystalline solid with a sweet tarry odor. Odor threshold concentration: 0.4 mg/L. (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
– Liquid; Liquid; Other Solid [2] EPA Chemical Data Reporting (CDR)
Melting point: 49 °C (120 °F, NTP 1992)[1]
Boiling point: 203 °C @760 [mmHg][4]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
203 °C 397 °F at 760 mmHg (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
203 °Cshown 203 °C @760 [mm Hg] [4] PAC Chemical Database, U.S. Department of Energy
Density: 1.01 at 20 °C (68 °F) (NTP, 1992) - Denser than water[1]
Solubility in water: Sol in hot water[3]
5 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– less than 1 mg/mL at 68 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
– Very sol in benzene, chloroform [3] Hazardous Substances Data Bank (HSDB)cites Dean, J.A. Handbook of Organic Chemistry. New York, NY: McGraw-Hill Book Co., 1987., p. 1-213
–shown Sol in hot water [3] Hazardous Substances Data Bank (HSDB)cites Sax, N.I. Dangerous Properties of Industrial Materials. Vol 1-3 7th ed. New York, NY: Van Nostrand Reinhold, 1989., p. 3498
– In water, 6.05X10+3 mg/l @ 25 °C. [3] Hazardous Substances Data Bank (HSDB)cites Yalkowsky SH, Dannenfelser RM; The AQUASOL dATAbASE of Aqueous Solubility. Fifth ed, Tucson, AZ: Univ Az, College of Pharmacy (1992)
– 5.1 x 10 (-2) mol/l, at pH 5.1 and 25 °C. [3] Hazardous Substances Data Bank (HSDB)cites Blackman GE et al; Arch Biochem Biophys 54: 55-71 (1955)
log P: log Kow= 2.36[3]
pKa: pKa= 10.59 at 25 °C[3]
Vapor pressure: 0.274 mmHg @ 25 °C[3]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
0.274 mmHgshown 0.274 mm Hg @ 25 °C [3] Hazardous Substances Data Bank (HSDB)cites Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
0.274 mmHg 0.274 [mm Hg] @25 °C [4] PAC Chemical Database, U.S. Department of Energy
Flash point: 74 °C (165 °F, NTP 1992)[1]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
74 °Cshown 165 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
73 °C 73 °C (closed cup) [3] Hazardous Substances Data Bank (HSDB)cites Dean, J.A. Handbook of Organic Chemistry. New York, NY: McGraw-Hill Book Co., 1987., p. 1-213
Refractive index: Index of refraction: 1.5171 @ 60 °C[3]

Value	As written	Source
–shown	2,6-dimethylphenol is a colorless to off-white crystalline solid with a sweet tarry odor. Odor threshold concentration: 0.4 mg/L. (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
–	Liquid; Liquid; Other Solid	[2] EPA Chemical Data Reporting (CDR)

Value	As written	Source
203 °C	397 °F at 760 mmHg (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
203 °Cshown	203 °C @760 [mm Hg]	[4] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
–	less than 1 mg/mL at 68 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
–	Very sol in benzene, chloroform	[3] Hazardous Substances Data Bank (HSDB)cites Dean, J.A. Handbook of Organic Chemistry. New York, NY: McGraw-Hill Book Co., 1987., p. 1-213
–shown	Sol in hot water	[3] Hazardous Substances Data Bank (HSDB)cites Sax, N.I. Dangerous Properties of Industrial Materials. Vol 1-3 7th ed. New York, NY: Van Nostrand Reinhold, 1989., p. 3498
–	In water, 6.05X10+3 mg/l @ 25 °C.	[3] Hazardous Substances Data Bank (HSDB)cites Yalkowsky SH, Dannenfelser RM; The AQUASOL dATAbASE of Aqueous Solubility. Fifth ed, Tucson, AZ: Univ Az, College of Pharmacy (1992)
–	5.1 x 10 (-2) mol/l, at pH 5.1 and 25 °C.	[3] Hazardous Substances Data Bank (HSDB)cites Blackman GE et al; Arch Biochem Biophys 54: 55-71 (1955)

Value	As written	Source
0.274 mmHgshown	0.274 mm Hg @ 25 °C	[3] Hazardous Substances Data Bank (HSDB)cites Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
0.274 mmHg	0.274 [mm Hg] @25 °C	[4] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
74 °Cshown	165 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
73 °C	73 °C (closed cup)	[3] Hazardous Substances Data Bank (HSDB)cites Dean, J.A. Handbook of Organic Chemistry. New York, NY: McGraw-Hill Book Co., 1987., p. 1-213

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms: 9
Rings: 1
Aromatic rings: 1
Fraction sp³ carbons (Fsp3): 0.25
H-bond donors: 1
H-bond acceptors: 1
Rotatable bonds: 0
TPSA (Å²): 20.2
Formal charge: 0
XLogP3: 2.4 PubChem
Complexity: 80 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C78.65%
H8.25%
O13.10%

Isotope pattern

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P: 2.01 Crippen (Wildman and Crippen 1999)
log S (water solubility): -2.36 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 1.55 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 122.17
log P ≤ 5 (Crippen): 2.01
H-bond donors ≤ 5: 1
H-bond acceptors ≤ 10: 1

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Danger

Harmonized EU classification (CLP Annex VI). Source [5].

Corrosive
Acute toxicity
Environmental hazard

H301Toxic if swallowed
H311Toxic in contact with skin
H314Causes severe skin burns and eye damage
H411Toxic to aquatic life with long lasting effects

Precautionary statements: P260, P262, P264, P270, P273, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P361+P364, P363, P391, P405, P501

View all classifications (2)

[5] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · DangerH301, H311, H314, H411
[6] European Chemicals Agency (ECHA) · 1,993 reports · DangerH301, H311, H314, H318, H411

First aid

Eyes: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. Immediately transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. Skin: Immediately flood affected skin with water while removing and isolating all contaminated clothing.[1]

Safety data sheets on the supplier’s page: LGC Standards, Enamine, Life Chemicals.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

[1]CAMEO Chemicals · Public domain (NOAA) · via PubChem · retrieved 2026-10-14
[2]EPA Chemical Data Reporting (CDR) · Public domain (US EPA) · via PubChem · retrieved 2026-10-14
[3]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[4]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
[5]Regulation (EC) No 1272/2008 of the European Parliament and of the Council · EU reuse policy, CC BY 4.0 · via PubChem · retrieved 2026-10-14
[6]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[7]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
[8]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[9]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[10]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[11]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[12]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.