2,5-Cyclohexadiene-1,4-dione, 2,3,5-trimethyl-

HCID 70291

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 935-92-2
Standard SMILES: CC1=CC(=O)C(C)=C(C)C1=O
InChIKey: QIXDHVDGPXBRRD-UHFFFAOYSA-N
Molecular formula: C9H10O2
Average molar mass: 150.17 g/mol
Monoisotopic mass: 150.06807956

Names & identifiers

Preferred name: 2,5-Cyclohexadiene-1,4-dione, 2,3,5-trimethyl-
IUPAC: 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione
English name: TRIMETHYLQUINONE
Molecular formula: C9H10O2
Molecular weight: 150.17

Names & synonyms

935-92-2Trimethylquinone2,5-Cyclohexadiene-1,4-dione, 2,3,5-trimethyl-2,3,5-trimethylbenzo-1,4-quinonePseudocumoquinone2,3,5-Trimethyl-1,4-benzoquinonep-PseudocumoquinoneTrimethyl-p-quinoneTrimethylbenzoquinoneTrimethyl-p-benzoquinone2,3,5-Trimethyl-p-benzoquinone2,3,5-Trimethylbenzoquinone

Show more names

Cumoquinonepsi-Cumoquinonetrimethyl-benzoquinon

Trimethylchinon2,3,6-Trimethyl-p-benzoquinoneTrimethyl-1,4-benzoquinone2,3,6-TrimethylbenzoquinoneTrimethylchinon [German]2,3,5-Trimethylquinonep-Benzoquinone, 2,3,5-trimethyl-Benzoquinone, trimethyl-

Database identifiers

CAS: 935-92-2
PubChem CID: 70291
DTXSID: DTXSID5061320
ChEMBL: CHEMBL423039
UNII: O26GU14U9E
EC Number: 213-309-2
Nikkaji: J82.417H

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 34.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 293

Experimental & physicochemical properties

LogP1.47

Physicochemical properties

Melting point: 36 °C · 36 °C
Boiling point: 211.72 °C · 211.72°C (rough estimate)
Density: 0.982 · 0.9820 (rough estimate)
refractive index: 1.547 · 1.5470 (estimate)
storage temp.: 2 · 2-8°C
solubility: soluble in Acetone
form: powder to crystal
color: Light yellow to Yellow to Orange
InChI: InChI=1S/C9H10O2/c1-5-4-8(10)6(2)7(3)9(5)11/h4H,1-3H3
InChIKey: QIXDHVDGPXBRRD-UHFFFAOYSA-N
SMILES: C1(=O)C=C(C)C(=O)C(C)=C1C
CAS DataBase Reference: 935 · 935-92-2
FDA UNII: 26 GU14U9E · O26GU14U9E
EPA Substance Registry System: 2 · 2,5-Cyclohexadiene-1,4-dione, 2,3,5-trimethyl- (935-92-2)
Symbol(GHS): 9 · GHS09,GHS05,GHS06
Signal word: Danger
Hazard statements: 301 · H301-H410-H317-H318-H310-H400-H314
Precautionary statements: 280 · P280-P305+P351+P338-P310-P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P264-P270-P301+P310-P321-P330-P405-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P262-P264-P270-P280-P302+P350-P310-P322-P361-P363-P405-P501-P273-P391-P501-P273-P391-P501
TSCA: TSCA listed
HS Code: 2914.69 · 2914.69.9000

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (99.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P264+P265, P270, P272, P273, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P361+P364, P362+P364, P363, P391, 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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (99.1%)

Safety data

tsca: TSCA listed
hs_code: 2914.69.9000
Signal word: Danger
Symbol(GHS): GHS09,GHS05,GHS06
Hazard statements: H301-H410-H317-H318-H310-H400-H314
Precautionary statements: P280-P305+P351+P338-P310-P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P264-P270-P301+P310-P321-P330-P405-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P262-P264-P270-P280-P302+P350-P310-P322-P361-P363-P405-P501-P273-P391-P501-P273-P391-P501