2,6-Dimethylhydroquinone

HCID 69560CAS 654-42-2

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Basic information

Standard SMILES: Cc1cc(O)cc(C)c1O
InChIKey: SGWZVZZVXOJRAQ-UHFFFAOYSA-N
Molecular formula: C8H10O2
Average molar mass: 138.16 g/mol
Monoisotopic mass: 138.06807956

Overview

2,6-Dimethyl-1,4-benzenediol is a member of hydroquinones.

Names & identifiers

Preferred name: 2,6-Dimethylhydroquinone
IUPAC: 2,6-dimethylbenzene-1,4-diol
English name: 2,6-Dimethylhydroquinone
Molecular formula: C8H10O2
Molecular weight: 138.16

Names & synonyms

2,6-Dimethylhydroquinone654-42-22,6-dimethylbenzene-1,4-diolm-Xylohydroquinonem-Xhq1,4-Benzenediol, 2,6-dimethyl-m-Xylene-2,5-diol2,6-Xyloquinol3,5-Dimethylhydroquinone2,6-Dimethyl-p-benzohydroquinoneHydroquinone, 2,6-dimethyl-20F4R79OM2

Show more names

mxhq3-XYLOHYDROQUINONE

NSC-36868DTXSID8060957RefChem:83324DTXCID5044603211-505-2DMHQ2,6-Dimethyl-1,4-benzenediol2,6-Xylohydroquinone

Database identifiers

CAS: 654-42-2
PubChem CID: 69560
DTXSID: DTXSID8060957
ChEMBL: CHEMBL4205770
ChEBI: CHEBI:179263
UNII: 20F4R79OM2
EC Number: 211-505-2
Nikkaji: J66.259C

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 102

Experimental & physicochemical properties

LogP1.00

Melting Point149 - 151 °C

Physical DescriptionSolid

Physicochemical properties

Melting point: 154 °C · 154°C
Boiling point: 193.57 °C · 193.57°C (rough estimate)
Density: 1.034 · 1.0340 (rough estimate)
refractive index: 1.4698 · 1.4698 (estimate)
storage temp.: Inert atmosphere,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 10.92 · 10.92±0.23(Predicted)
color: White to Light yellow to Light red
InChI: InChI=1S/C8H10O2/c1-5-3-7(9)4-6(2)8(5)10/h3-4,9-10H,1-2H3
InChIKey: SGWZVZZVXOJRAQ-UHFFFAOYSA-N
SMILES: C1(O)=C(C)C=C(O)C=C1C
CAS DataBase Reference: 654 · 654-42-2(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 20 F4R79OM2 · 20F4R79OM2
EPA Substance Registry System: 1 · 1,4-Benzenediol, 2,6-dimethyl- (654-42-2)
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301
Precautionary statements: 264 · P264-P270-P301+P310+P330-P405-P501
Hazard Codes: Xi,T
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
RIDADR: 2811 · 2811
RTECS: 5900000 · MX5900000
TSCA: TSCA listed
HazardClass: IRRITANT, TOXIC
PackingGroup: III
HS Code: 2902900000 · 2902900000
Toxicity: 50 oral · LD50 oral in mouse: 186mg/kg

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (99.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P354+P338, P317, P318, P321, P330, P332+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 106 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.