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4-Hydroxy-2,2,6,6-tetramethyl-piperidinooxy(CAS No. 2226-96-2)

4-Hydroxy-2,2,6,6-tetramethyl-piperidinooxy C9H18NO2 (cas 2226-96-2) Molecular Structure

2226-96-2 Structure

Identification and Related Records

【Name】
4-Hydroxy-2,2,6,6-tetramethyl-piperidinooxy
【CAS Registry number】
2226-96-2
【Synonyms】
4-Hydroxy-2,2,6,6-tetramethylpiperidino-1-oxyl
Piperidinooxy,4-hydroxy-2,2,6,6-tetramethyl- (7CI,8CI)
1-Oxyl-2,2,6,6-tetramethyl-4-piperidinol
2,2,6,6-Tetramethyl-4-hydroxy-1-piperidinyloxy radical
2,2,6,6-Tetramethyl-4-hydroxypiperidin-1-oxyl
2,2,6,6-Tetramethyl-4-hydroxypiperidine N-oxide
2,2,6,6-Tetramethyl-4-hydroxypiperidine-1-oxyl
2,2,6,6-Tetramethyl-4-hydroxypiperidinooxy
2,2,6,6-Tetramethyl-4-hydroxypiperidinyl-1-oxyl
2,2,6,6-Tetramethyl-4-hydroxypiperidinyloxyl radical
2,2,6,6-Tetramethyl-4-oxypiperidine-1-oxyl
2,2,6,6-Tetramethyl-4-piperidinol 1-oxyl
2,2,6,6-Tetramethylpiperidine-4-hydroxy-1-oxyl
4-Hydroxy-2,2,6,6-tetramethyl-1-piperidinoxy
4-Hydroxy-2,2,6,6-tetramethyl-1-piperidinyloxy
4-Hydroxy-2,2,6,6-tetramethylpiperidine-N-oxy
【EINECS(EC#)】
218-760-9
【Molecular Formula】
C9H18NO2 (Products with the same molecular formula)
【Molecular Weight】
172.25
【Inchi】
InChI=1/C9H18NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11H,5-6H2,1-4H3
【InChIKey】
UZFMOKQJFYMBGY-UHFFFAOYSA-N
【Canonical SMILES】
CC1(CC(CC(N1[O])(C)C)O)C
【MOL File】
2226-96-2.mol

Chemical and Physical Properties

【Appearance】
orange crystals
【Density】
1.187 g/cm3
【Melting Point】
69-73℃
【Boiling Point】
269
【Flash Point】
146
【Water】
soluble
【Solubilities】
soluble in water
【Stability】
Stable. Incompatible with strong oxidizing agents.
【HS Code】
29333999
【Storage temp】
2-8°C
【Computed Properties】
Molecular Weight:172.24472 [g/mol]
Molecular Formula:C9H18NO2
XLogP3-AA:0.9
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:0
Exact Mass:172.133754
MonoIsotopic Mass:172.133754
Topological Polar Surface Area:24.5
Heavy Atom Count:12
Formal Charge:0
Complexity:159
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1

Safety and Handling

【Hazard Codes】
Xn:Harmful
【Risk Statements】
R22;R36/38
【Safety Statements 】
S26;S37/39
【Specification】

The IUPAC name of?4-Hydroxy-2,2,6,6-tetramethyl-piperidinooxy is 1-λ1-oxidanyl-2,2,6,6-tetramethylpiperidin-4-ol. With?CAS registry number 2226-96-2,?it is also named as 2,2,6,6-Tetramethyl-4-piperidinol-N-oxyl.?The product's categories are?analytical chemistry; ESR spectrometry; spin labels.?It is orange crystals which is soluble in ethanol, benzene and other organic solvents, soluble in water. In addition,?this chemical?is?stable and?incompatible with strong oxidizing agents.?Moreover, it should be sealed in the container and stored in the cool and dry?place.??

The other characteristics of this product can be summarized as:?(1)XLogP3-AA: 0.9; (2)H-Bond Donor: 1; (3)H-Bond Acceptor: 2; (4)Rotatable Bond Count: 0; (5)Exact Mass: 172.133754; (6)MonoIsotopic Mass: 172.133754; (7)Topological Polar Surface Area: 24.5; (8)Heavy Atom Count: 12; (9)Formal Charge: 0; (10)Complexity: 159; (11)Covalently-Bonded Unit Count: 1.

Preparation of 4-Hydroxy-2,2,6,6-tetramethyl-piperidinooxy: It can be obtained by?2,2,6,6-tetramethyl-piperidine-1,4-diol.?This reaction needs reagent?H2O2, Trilon B,?catalytic agent?K2WO4 and solvent?H2O at temperature of?25 °C.

?

Uses of 4-Hydroxy-2,2,6,6-tetramethyl-piperidinooxy:?It has good?inhibition effect?to acrylic acid esters, methyl acrylate, acrylic acid, acrylonitrile, styrene and?butadiene. And it can react with?benzene-1,2,4-tricarbonyl trichloride?to get?tris(2,2,6,6-tetramethyl-1-oxyl-4-piperidyloxy)trimellitate. This reaction needs reagent?pyridine. The yield is 68%.

When you are using this chemical, please be cautious about it as the following:
It?is not only harmful if swallowed, but also irritating to eyes, respiratory system and skin.?In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:CC1(CC(CC(N1[O])(C)C)O)C
2.?InChI:InChI=1/C9H18NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11H,5-6H2,1-4H3?
3.?InChIKey:UZFMOKQJFYMBGY-UHFFFAOYAG

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 1053mg/kg (1053mg/kg) SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
National Technical Information Service. Vol. OTS0536225,

【Report】

Reported in EPA TSCA Inventory.

Biomedical Effects and Toxicity

【Biological Activity】
Superoxide scavenger that displays neuroprotective, anti-inflammatory and analgesic effects.
【Pharmacological Action】
- Naturally occurring or synthetic substances that inhibit or retard the oxidation of a substance to which it is added. They counteract the harmful and damaging effects of oxidation in animal tissues.
- Drugs intended to prevent damage to the brain or spinal cord from ischemia, stroke, convulsions, or trauma. Some must be administered before the event, but others may be effective for some time after. They act by a variety of mechanisms, but often directly or indirectly minimize the damage produced by endogenous excitatory amino acids.
- Compounds which inhibit the synthesis of proteins. They are usually ANTI-BACTERIAL AGENTS or toxins. Mechanism of the action of inhibition includes the interruption of peptide-chain elongation, the blocking the A site of ribosomes, the misreading of the genetic code or the prevention of the attachment of oligosaccharide side chains to glycoproteins.
- Drugs used to protect against ionizing radiation. They are usually of interest for use in radiation therapy but have been considered for other, e.g. military, purposes.

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