CAS No.68890-66-4,Piroctone olamine Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	68890-66-4
Name:	Piroctone olamine
Article Data:	10

Formula:	C₁₄H₂₃NO₂^.C₂H₇NO
Molecular Weight:	298.426
Synonyms:	P.O.
EINECS:	272-574-2
Density:	1.1[at 20℃]
Melting Point:	130 - 135oC
Boiling Point:	344.1 °C at 760 mmHg
Flash Point:	161.9 °C
Solubility:	Freely soluble in 10% ethanol in water; soluble in solution containing surfactants in water or in 1%-10% ethanol; slightly soluble in water and in oil
Appearance:	White or slightly yellow crystalline powder
PSA:	88.48000
LogP:	2.64650

Synthetic route

: 68890-66-4, 50650-76-5
6-(2,4,4-trimethylpentyl)-1-hydroxy-4-methyl-2(1H)-pyridone

: 141-43-5
ethanolamine

: 68890-66-4
piroctone olamine

Conditions

Conditions	Yield
In ethyl acetate at 40℃;	89.7%
With hydroxylamine hydrochloride In dichloromethane; ethyl acetate at 50℃; Temperature;

: 924-50-5
Methyl 3,3-dimethylacrylate

: 68890-66-4
piroctone olamine

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: aluminum (III) chloride; tin(IV) chloride / 5 h / 40 °C / Cooling with ice; Reflux 2: sulfuric acid / water / 5 h / Reflux 3: hydroxylamine hydrochloride; dmap / dichloromethane; methanol / 8 h / 40 °C 4: ethyl acetate / 40 °C View Scheme
Multi-step reaction with 4 steps 1.1: anhydrous aluminum chloride, anhydrous lanthanum chloride, anhydrous lithium perchlorate on silica gel catalyst / dichloromethane / 1 h / 0 °C 1.2: 11 h / 25 - 40 °C 2.1: 34 h / 210 °C / Inert atmosphere 3.1: hydroxylamine hydrochloride; sodium methylate; acetic acid / dichloromethane; water / 18 h / 30 °C 4.1: hydroxylamine hydrochloride / dichloromethane; ethyl acetate / 50 °C View Scheme

Yield

Multi-step reaction with 4 steps
1: aluminum (III) chloride; tin(IV) chloride / 5 h / 40 °C / Cooling with ice; Reflux
2: sulfuric acid / water / 5 h / Reflux
3: hydroxylamine hydrochloride; dmap / dichloromethane; methanol / 8 h / 40 °C
4: ethyl acetate / 40 °C
View Scheme

Multi-step reaction with 4 steps
1.1: anhydrous aluminum chloride, anhydrous lanthanum chloride, anhydrous lithium perchlorate on silica gel catalyst / dichloromethane / 1 h / 0 °C
1.2: 11 h / 25 - 40 °C
2.1: 34 h / 210 °C / Inert atmosphere
3.1: hydroxylamine hydrochloride; sodium methylate; acetic acid / dichloromethane; water / 18 h / 30 °C
4.1: hydroxylamine hydrochloride / dichloromethane; ethyl acetate / 50 °C
View Scheme

: 36727-29-4
isononanoyl chloride

: 68890-66-4
piroctone olamine

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: aluminum (III) chloride; tin(IV) chloride / 5 h / 40 °C / Cooling with ice; Reflux 2: sulfuric acid / water / 5 h / Reflux 3: hydroxylamine hydrochloride; dmap / dichloromethane; methanol / 8 h / 40 °C 4: ethyl acetate / 40 °C View Scheme
Multi-step reaction with 4 steps 1.1: anhydrous aluminum chloride, anhydrous lanthanum chloride, anhydrous lithium perchlorate on silica gel catalyst / dichloromethane / 1 h / 0 °C 1.2: 11 h / 25 - 40 °C 2.1: 34 h / 210 °C / Inert atmosphere 3.1: hydroxylamine hydrochloride; sodium methylate; acetic acid / dichloromethane; water / 18 h / 30 °C 4.1: hydroxylamine hydrochloride / dichloromethane; ethyl acetate / 50 °C View Scheme

Yield

: 3,7,9,9-tetramethyl-2-decen-5-onic acid methyl ester

: 68890-66-4
piroctone olamine

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: sulfuric acid / water / 5 h / Reflux 2: hydroxylamine hydrochloride; dmap / dichloromethane; methanol / 8 h / 40 °C 3: ethyl acetate / 40 °C View Scheme
Multi-step reaction with 3 steps 1: 34 h / 210 °C / Inert atmosphere 2: hydroxylamine hydrochloride; sodium methylate; acetic acid / dichloromethane; water / 18 h / 30 °C 3: hydroxylamine hydrochloride / dichloromethane; ethyl acetate / 50 °C View Scheme

: 68890-66-4
piroctone olamine

: 68890-66-4, 50650-76-5
6-(2,4,4-trimethylpentyl)-1-hydroxy-4-methyl-2(1H)-pyridone

Conditions

Conditions	Yield
With hydrogenchloride In ethanol at 32 - 50℃; for 1.5h; Solvent;	99.1%

: 68890-66-4
piroctone olamine

: 4-methyl-6-(2,4,4-trimethylpentyl)pyridine-2(1H)-thione

Conditions

Conditions	Yield
With Lawessons reagent In benzene at 80℃; for 1h;	21%

: 6A-O-methacryloyl-β-cyclodextrin

: 68890-66-4
piroctone olamine

: C2H7NO*C14H23NO2*C46H74O36

Conditions

Conditions	Yield
In ethanol; water at 24.99℃; for 48h; pH=>= 10; Thermodynamic data;

: 68890-66-4
piroctone olamine

: 7585-39-9
fipronilβ-cyclodextrin

: C42H70O35*C2H7NO*C14H23NO2

Conditions

Conditions	Yield
In water at 24.99℃; for 48h; pH=>= 10; Thermodynamic data;

Raw Materials

50650-75-4

504-29-0

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Specification

The IUPAC name of Piroctone olamine is 2-aminoethanol;1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2-one. With the CAS registry number 68890-66-4, it is also named as 1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2-(1H)pyridinone, 2-aminoethanol salt. The product's classification codes are Antiseborrheic; Reproductive Effect. Besides, it is white or slightly yellow crystalline powder, which is slightly soluble in water and in oil. In addition, this chemical is used as a replacement for the commonly used compound zinc pyrithione in anti-dandruff shampoo. It is also used to treat fungal infections and pityriasis.

The other characteristics of Piroctone olamine can be summarized as: (1)EINECS: 272-574-2; (2)ACD/LogP: 3.70; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 3.62; (5)ACD/LogD (pH 7.4): 2.48; (6)ACD/BCF (pH 5.5): 317.04; (7)ACD/BCF (pH 7.4): 22.94; (8)ACD/KOC (pH 5.5): 2041.02; (9)ACD/KOC (pH 7.4): 147.71; (10)H bond acceptors: 3; (11)H bond donors: 1; (12)Freely Rotating Bonds: 5; (13)Polar Surface Area: 29.54 Å²; (14)Flash Point: 161.9 °C; (15)Melting Point: 130 - 135 °C; (16)Enthalpy of Vaporization: 68.1 kJ/mol; (17)Boiling Point: 344.1 °C at 760 mmHg; (18)Vapour Pressure: 4.31E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C1/C=C(\C=C(/N1O)CC(C)CC(C)(C)C)C.OCCN
(2)InChI:InChI=1/C14H23NO2.C2H7NO/c1-10-6-12(15(17)13(16)8-10)7-11(2)9-14(3,4)5;3-1-2-4/h6,8,11,17H,7,9H2,1-5H3;4H,1-3H2
(3)InChIKey:BTSZTGGZJQFALU-UHFFFAOYAP
(4)Std. InChI:InChI=1S/C14H23NO2.C2H7NO/c1-10-6-12(15(17)13(16)8-10)7-11(2)9-14(3,4)5;3-1-2-4/h6,8,11,17H,7,9H2,1-5H3;4H,1-3H2
(5)Std. InChIKey:BTSZTGGZJQFALU-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	5gm/kg (5000mg/kg)		Farmaco. Vol. 53, Pg. 405, 1998.
rat	LD50	oral	8100mg/kg (8100mg/kg)		Farmaco. Vol. 53, Pg. 405, 1998.