2,6-Dimethylbenzoquinone - CAS 527-61-7
Catalog: |
BB027932 |
Product Name: |
2,6-Dimethylbenzoquinone |
CAS: |
527-61-7 |
Synonyms: |
2,5-Cyclohexadiene-1,4-dione, 2,6-dimethyl-; 2,6-Dimethyl-2,5-cyclohexadiene-1,4-dione; p-Benzoquinone, 2,6-dimethyl-; 2,6-Dimethyl-1,4-benzoquinone; 2,6-Dimethyl-p-benzoquinone; 2,6-Xyloquinone; 3,5-Dimethyl-1,4-benzoquinone; 3,5-Dimethyl-p-benzoquinone; 3,5-Dimethylbenzoquinone; m-Xyloquinone; NSC 17549; 2,6-DMBQ |
IUPAC Name: | 2,6-dimethylcyclohexa-2,5-diene-1,4-dione |
Description: | 2,6-Dimethoxybenzoquinone is a benzoquinone found in Rauvolfia vomitoria and in Tibouchina pulchra. |
Molecular Weight: | 136.15 |
Molecular Formula: | C8H8O2 |
Canonical SMILES: | CC1=CC(=O)C=C(C1=O)C |
InChI: | InChI=1S/C8H8O2/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,1-2H3 |
InChI Key: | SENUUPBBLQWHMF-UHFFFAOYSA-N |
Boiling Point: | 20-40°C at 0.04 Torr |
Melting Point: | 72.5°C |
Purity: | ≥95% |
Density: | 1.115±0.06 g/cm3 |
Solubility: | Soluble in Chloroform, DMSO |
Appearance: | Yellow solid |
Storage: | Store at -20°C |
MDL: | MFCD00001605 |
LogP: | 1.03080 |
GHS Hazard Statement: | H302 (83.33%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H318 (16.67%): Causes serious eye damage [Danger Serious eye damage/eye irritation]; H319 (83.33%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H332 (66.67%): Harmful if inhaled [Warning Acute toxicity, inhalation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
Precautionary Statement: | P501 : Dispose of contents/ container to an approved waste disposal plant.P261 : Avoid breathing dust/ fume/ gas/ mist/ vapors/ spray.P270 : Do not eat, drink or smoke when using this product.P271 : Use only outdoors or in a well-ventilated area.P264 : Wash skin thoroughly after handling.P280 : Wear protective gloves/ protective clothing/ eye protection/ face protection.P337 + P313 : If eye irritation persists: Get medical advice/ attention.P305 + P351 + P338 : IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.P332 + P313 : If skin irritation occurs: Get medical advice/ attention.P362 : Take off contaminated clothing and wash before reuse.P301 + P310 + P330 : IF SWALLOWED: Immediately call a POISON CENTER/doctor. Rinse mouth.P302 + P352 + P312 : IF ON SKIN: Wash with plenty of water.Call a POISON CENTER/doctor if you feel unwell.P304 + P340 + P311 : IF INHALED: Remove person to fresh air and keep comfortable for breathing. Call a POISON CENTER/doctor.P403 + P233 : Store in a well-ventilated place. Keep container tightly closed.P405 : Store locked up. |
Signal Word: | Danger |
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PMID | Publication Date | Title | Journal |
25526675 | 20150605 | Towards a systematic analysis of human short-chain dehydrogenases/reductases (SDR): Ligand identification and structure-activity relationships | Chemico-biological interactions |
21343423 | 20110401 | The pea SAD short-chain dehydrogenase/reductase: quinone reduction, tissue distribution, and heterologous expression | Plant physiology |
20691779 | 20101115 | Role of quinones in the ascorbate reduction rates of S-nitrosoglutathione | Free radical biology & medicine |
20409720 | 20100515 | Photolabile ubiquinone analogues for identification and characterization of quinone binding sites in proteins | Bioorganic & medicinal chemistry |
19963316 | 20100415 | Chemical oxidation of 2,6-dimethylaniline by electrochemically generated Fenton's reagent | Journal of hazardous materials |
Complexity: | 232 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 136.052429494 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 136.052429494 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 34.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.2 |
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