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36727-29-4

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36727-29-4 Usage

Description

3,5,5-Trimethylhexanoyl chloride (isononanoyl chloride) may be used as a reagent in the synthesis of barbituric acid analogs, as a starting material in the synthesis of alpha-N-fatty acyl colistin nonapeptide derivative, and as a reactant in the synthesis of 3,5,5-trimethylhexanamide1. It is also an intermediate used in the manufacturing of organic peroxides, pharmaceuticals, crop protection agents, pesticides and dyes2.

Sources

https://www.sigmaaldrich.com/catalog/product/aldrich/422959?lang=en®ion=US http://www.matweb.com/search/DataSheet.aspx?MatGUID=b05d4559acc04ebeaa22c1c5850e479a&ckck=1

Uses

3,5,5-Trimethylhexanoyl chloride (isononanoyl chloride) may be used:As a reagent in the synthesis of barbituric acid analogs As a starting material in the synthesis of α-N-fattyacyl colistin nonapeptide derivative.As a reactant in the synthesis of 3,5,5-trimethylhexanamide.

General Description

3,5,5-Trimethylhexanoyl chloride (isononanoyl chloride) is an acid chloride. Its has been reported to be synthesized by the chlorination of isononanoic acid with thionyl chloride.

Flammability and Explosibility

Notclassified

Check Digit Verification of cas no

The CAS Registry Mumber 36727-29-4 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 3,6,7,2 and 7 respectively; the second part has 2 digits, 2 and 9 respectively.
Calculate Digit Verification of CAS Registry Number 36727-29:
(7*3)+(6*6)+(5*7)+(4*2)+(3*7)+(2*2)+(1*9)=134
134 % 10 = 4
So 36727-29-4 is a valid CAS Registry Number.
InChI:InChI=1/C9H17ClO/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3

36727-29-4 Well-known Company Product Price

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  • Aldrich

  • (422959)  3,5,5-Trimethylhexanoylchloride  98%

  • 36727-29-4

  • 422959-250ML

  • 334.62CNY

  • Detail

36727-29-4SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 11, 2017

Revision Date: Aug 11, 2017

1.Identification

1.1 GHS Product identifier

Product name 3,5,5-Trimethylhexanoyl chloride

1.2 Other means of identification

Product number -
Other names Isononanoic acid chloride

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Intermediates
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:36727-29-4 SDS

36727-29-4Synthetic route

3,5,5-trimethylhexanoic acid
3302-10-1

3,5,5-trimethylhexanoic acid

isononanoyl chloride
36727-29-4

isononanoyl chloride

Conditions
ConditionsYield
With phosphorus pentachloride
With thionyl chloride
isononanoyl chloride
36727-29-4

isononanoyl chloride

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: air; silver / 410 - 430 °C
2: air; magnesium acetate; glacial acetic acid / 25 °C
3: SOCl2
View Scheme
Multi-step reaction with 2 steps
1: chromium (VI)-oxide; acetic acid
2: phosphorus (V)-chloride
View Scheme
3,5,5-trimethyl hexanal
5435-64-3

3,5,5-trimethyl hexanal

isononanoyl chloride
36727-29-4

isononanoyl chloride

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: air; magnesium acetate; glacial acetic acid / 25 °C
2: SOCl2
View Scheme
Multi-step reaction with 2 steps
1: O2 / Co(OAc)2
2: SOCl2
View Scheme
4-nitro-phenol
100-02-7

4-nitro-phenol

isononanoyl chloride
36727-29-4

isononanoyl chloride

4-Nitrophenyl 3,5,5-trimethylhexanoate
935680-96-9

4-Nitrophenyl 3,5,5-trimethylhexanoate

Conditions
ConditionsYield
With pyridine In dichloromethane at 0 - 20℃; for 1.5h;100%
pyrrolidine
123-75-1

pyrrolidine

isononanoyl chloride
36727-29-4

isononanoyl chloride

3,5,5-trimethyl-1-(pyrrolidin-1-yl)hexan-1-one

3,5,5-trimethyl-1-(pyrrolidin-1-yl)hexan-1-one

Conditions
ConditionsYield
With triethylamine In dichloromethane at 0 - 20℃;100%
isononanoyl chloride
36727-29-4

isononanoyl chloride

dibenzylamine
103-49-1

dibenzylamine

N,N-dibenzyl-3,5,5-trimethylhexanamide

N,N-dibenzyl-3,5,5-trimethylhexanamide

Conditions
ConditionsYield
With triethylamine In dichloromethane at 0 - 20℃; for 14h; Inert atmosphere;100%
isononanoyl chloride
36727-29-4

isononanoyl chloride

ascorbic acid
50-81-7

ascorbic acid

C24H40O8

C24H40O8

Conditions
ConditionsYield
With pyridine; tetrabutylammomium bromide In ethyl acetate at 50℃; for 0.5h;99.1%
(S)-methyl 2-amino-4-(methylthio)butanoate hydrochloride
2491-18-1

(S)-methyl 2-amino-4-(methylthio)butanoate hydrochloride

isononanoyl chloride
36727-29-4

isononanoyl chloride

methyl (2S)-4-(methylthio)-2-(3,5,5-trimethylhexanamido)butanoate
1626437-68-0

methyl (2S)-4-(methylthio)-2-(3,5,5-trimethylhexanamido)butanoate

Conditions
ConditionsYield
With triethylamine In dichloromethane at 0 - 20℃;99%
tert.-butylhydroperoxide
75-91-2

tert.-butylhydroperoxide

isononanoyl chloride
36727-29-4

isononanoyl chloride

tert-butyl peroxy-3,5,5-trimethylhexanoate

tert-butyl peroxy-3,5,5-trimethylhexanoate

Conditions
ConditionsYield
With potassium hydroxide In water at 25℃;98.2%
With potassium hydroxide In water at 25℃; Product distribution / selectivity; Industry scale;98.2%
pentaerythritol triallyl ether
1471-17-6

pentaerythritol triallyl ether

isononanoyl chloride
36727-29-4

isononanoyl chloride

3-(allyloxy)-2,2-bis((allyloxy)methyl)propyl 3,5,5-trimethylhexanoate

3-(allyloxy)-2,2-bis((allyloxy)methyl)propyl 3,5,5-trimethylhexanoate

Conditions
ConditionsYield
With triethylamine In dichloromethane at 20℃; for 5.33333h; Inert atmosphere; Cooling;98%
2,2'-ethane-1,2-diylbissulfanyl-bis-ethanol
5244-34-8

2,2'-ethane-1,2-diylbissulfanyl-bis-ethanol

isononanoyl chloride
36727-29-4

isononanoyl chloride

C24H46O4S2

C24H46O4S2

Conditions
ConditionsYield
With triethylamine In toluene at 40 - 80℃; for 6.5h;97%
Methyl 3,3-dimethylacrylate
924-50-5

Methyl 3,3-dimethylacrylate

isononanoyl chloride
36727-29-4

isononanoyl chloride

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

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

Conditions
ConditionsYield
With aluminum (III) chloride; tin(IV) chloride at 40℃; for 5h; Time; Cooling with ice; Reflux;95.4%
Stage #1: isononanoyl chloride With aluminum (III) chloride In dichloromethane at 30℃; for 0.666667h;
Stage #2: Methyl 3,3-dimethylacrylate In dichloromethane at 38℃; for 1h; Temperature;
Stage #1: isononanoyl chloride With aluminum (III) chloride In dichloromethane for 5h;
Stage #2: Methyl 3,3-dimethylacrylate In dichloromethane at 40℃; for 10h; Time;
Stage #1: isononanoyl chloride With anhydrous aluminum chloride, anhydrous lanthanum chloride, anhydrous lithium perchlorate on silica gel catalyst In dichloromethane at 0℃; for 1h;
Stage #2: Methyl 3,3-dimethylacrylate In dichloromethane at 25 - 40℃; for 11h; Temperature;
isononanoyl chloride
36727-29-4

isononanoyl chloride

1-<(trimethylsilyl)methyl>benzotriazole
122296-00-8

1-<(trimethylsilyl)methyl>benzotriazole

1-(1H-1,2,3-benzotriazol-1-yl)-4,6,6-trimethyl-2-heptanone
361379-13-7

1-(1H-1,2,3-benzotriazol-1-yl)-4,6,6-trimethyl-2-heptanone

Conditions
ConditionsYield
In tetrahydrofuran for 24h; Heating;95%
isononanoyl chloride
36727-29-4

isononanoyl chloride

Nε-lauroyl-L-lysine
52315-75-0

Nε-lauroyl-L-lysine

Nε-(1-oxododecyl)-Nα-(3,5,5-trimethyl-1-oxohexyl)-L-lysine
783304-20-1

Nε-(1-oxododecyl)-Nα-(3,5,5-trimethyl-1-oxohexyl)-L-lysine

Conditions
ConditionsYield
With sodium hydroxide In diethyl ether at 0 - 20℃; for 24h;94%
With sodium hydroxide In diethyl ether at 0 - 20℃;
N-(2-hydroxyethyl)-2,2,6,6-tetramethyl-4piperidinol
52722-86-8

N-(2-hydroxyethyl)-2,2,6,6-tetramethyl-4piperidinol

isononanoyl chloride
36727-29-4

isononanoyl chloride

5,5-trimethylhexanoic acid 2,2,6,6-tetramethyl-1-[2-(3,5,5-trimethyl-hexanoyloxy)-ethyl]-piperidin-4-yl ester
1445870-18-7

5,5-trimethylhexanoic acid 2,2,6,6-tetramethyl-1-[2-(3,5,5-trimethyl-hexanoyloxy)-ethyl]-piperidin-4-yl ester

Conditions
ConditionsYield
In 5,5-dimethyl-1,3-cyclohexadiene at 140℃; for 1h; Dean-Stark; Inert atmosphere;93%
isononanoyl chloride
36727-29-4

isononanoyl chloride

bis(3,5,5-trimethylhexanoyl) peroxide
3851-87-4

bis(3,5,5-trimethylhexanoyl) peroxide

Conditions
ConditionsYield
With dihydrogen peroxide In water at 26 - 32℃;92%
With dihydrogen peroxide; potassium hydroxide In water at 5 - 40℃; for 0.0166667h; Temperature; Flow reactor;92.3%
isononanoyl chloride
36727-29-4

isononanoyl chloride

2',3'-O-Isopropylidene-N6,N6-dimethyladenosine
19083-21-7

2',3'-O-Isopropylidene-N6,N6-dimethyladenosine

3,5,5-Trimethyl-hexanoic acid (2S,3R,4S)-5-(6-dimethylamino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethyl ester
123894-82-6

3,5,5-Trimethyl-hexanoic acid (2S,3R,4S)-5-(6-dimethylamino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethyl ester

Conditions
ConditionsYield
With trifluoroacetic acid In pyridine 1.) pyridine, 60 deg. C, 3h, 2.) CF3COOH, room temperatures, 2h;92%
1,2,3-Benzotriazole
95-14-7

1,2,3-Benzotriazole

isononanoyl chloride
36727-29-4

isononanoyl chloride

3,5,5-trimethylhexanoyl-1H-1,2,3-benzotriazole
304690-66-2

3,5,5-trimethylhexanoyl-1H-1,2,3-benzotriazole

Conditions
ConditionsYield
With triethylamine In dichloromethane for 4h; Heating;91%
With triethylamine In dichloromethane for 4h; Acylation; Heating;
picolinamidrazone
1005-02-3

picolinamidrazone

isononanoyl chloride
36727-29-4

isononanoyl chloride

C15H24N4O

C15H24N4O

Conditions
ConditionsYield
With sodium carbonate In tetrahydrofuran; N,N-dimethyl acetamide at 0 - 20℃; for 1h; Inert atmosphere;91%
5-(benzyloxy)-3,4,6-trimethylpyridine-2-amine
1444335-07-2

5-(benzyloxy)-3,4,6-trimethylpyridine-2-amine

isononanoyl chloride
36727-29-4

isononanoyl chloride

N-[5-(benzyloxy)-3,4,6-trimethylpyridin-2-yl]-3,5,5-trimethylhexanamide

N-[5-(benzyloxy)-3,4,6-trimethylpyridin-2-yl]-3,5,5-trimethylhexanamide

Conditions
ConditionsYield
With triethylamine In dichloromethane at 20℃; for 3h;85%
With triethylamine In dichloromethane at 20℃; for 3h;85%
With triethylamine In dichloromethane at 20℃;85%
1,3-dimethylbarbituric acid
769-42-6

1,3-dimethylbarbituric acid

isononanoyl chloride
36727-29-4

isononanoyl chloride

C15H24N2O4

C15H24N2O4

Conditions
ConditionsYield
With triethylamine In dichloromethane at 0 - 20℃; for 3h; Inert atmosphere;84%
2-cyclohexylacetylene
931-48-6

2-cyclohexylacetylene

isononanoyl chloride
36727-29-4

isononanoyl chloride

C17H29ClO
1353649-45-2

C17H29ClO

Conditions
ConditionsYield
With bis(2-methylphenyl)dicyclohexylphosphane; bis(1,5-cyclooctadiene)diiridium(I) dichloride In toluene at 90℃; for 20h; Inert atmosphere; stereoselective reaction;83%
1,2-dimethoxybenzene
91-16-7

1,2-dimethoxybenzene

isononanoyl chloride
36727-29-4

isononanoyl chloride

1-(3,4-dimethoxyphenyl)-3,5,5-trimethylhexan-1-one

1-(3,4-dimethoxyphenyl)-3,5,5-trimethylhexan-1-one

Conditions
ConditionsYield
With aluminum (III) chloride In dichloromethane Inert atmosphere; Reflux;82%
daclatasvir

daclatasvir

isononanoyl chloride
36727-29-4

isononanoyl chloride

dimethyl ((2S,2'S)-((2S,2'S)-2,2'-(5,5'-([1,1'-biphenyl]-4,4'-diyl)bis(1-(3,5,5-trimethylhexanoyl)-1H-imidazole-5,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl))dicarbamate

dimethyl ((2S,2'S)-((2S,2'S)-2,2'-(5,5'-([1,1'-biphenyl]-4,4'-diyl)bis(1-(3,5,5-trimethylhexanoyl)-1H-imidazole-5,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl))dicarbamate

Conditions
ConditionsYield
With triethylamine In dichloromethane at 20℃; for 3h;81%
methyl [(6-ethyl-4-piperazin-1-ylthieno[2,3-d]pyrimidin-2-yl)thio]acetate hydrochloride
910802-66-3

methyl [(6-ethyl-4-piperazin-1-ylthieno[2,3-d]pyrimidin-2-yl)thio]acetate hydrochloride

isononanoyl chloride
36727-29-4

isononanoyl chloride

methyl ({6-ethyl-4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl}thio)acetate

methyl ({6-ethyl-4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl}thio)acetate

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide for 20h;78%
isononanoyl chloride
36727-29-4

isononanoyl chloride

3,5,5-trimethylhexanamide
90726-43-5

3,5,5-trimethylhexanamide

Conditions
ConditionsYield
With ammonia In water at 0 - 20℃; for 3.33333h;75%
With ammonium hydroxide at 0 - 20℃; for 3h;75%
isononanoyl chloride
36727-29-4

isononanoyl chloride

aniline
62-53-3

aniline

3,5,5-trimethyl-N-phenylhexanamide
1092813-81-4

3,5,5-trimethyl-N-phenylhexanamide

Conditions
ConditionsYield
With triethylamine In dichloromethane for 18h;74%
1-heptanoylpyrrolidine-2,4-dione
1197374-23-4

1-heptanoylpyrrolidine-2,4-dione

isononanoyl chloride
36727-29-4

isononanoyl chloride

1-heptanoyl-5-oxo-2,5-dihydro-1H-pyrrol-3-yl 3,5,5-trimethylhexanoate
1265206-14-1

1-heptanoyl-5-oxo-2,5-dihydro-1H-pyrrol-3-yl 3,5,5-trimethylhexanoate

Conditions
ConditionsYield
With triethylamine In dichloromethane at 0 - 20℃; for 3h;71%
2-amino-4,6-di-( pyridine-2-yl)-1,3,5-triazine
75239-97-3

2-amino-4,6-di-( pyridine-2-yl)-1,3,5-triazine

isononanoyl chloride
36727-29-4

isononanoyl chloride

4-(3,5,5-trimethylhexanoylamino)-bis(2,6-(2-pyridyl))-1,3,5-triazine

4-(3,5,5-trimethylhexanoylamino)-bis(2,6-(2-pyridyl))-1,3,5-triazine

Conditions
ConditionsYield
With pyridine for 2h; Heating;70%
isononanoyl chloride
36727-29-4

isononanoyl chloride

2-amino-5-nitrobenzophenone
1775-95-7

2-amino-5-nitrobenzophenone

N-(2-benzoyl-4-nitrophenyl)-3,5,5-trimethylhexanoylamide
265648-45-1

N-(2-benzoyl-4-nitrophenyl)-3,5,5-trimethylhexanoylamide

Conditions
ConditionsYield
In toluene for 2h; Heating;66%
C9H9N3O3
41261-35-2

C9H9N3O3

isononanoyl chloride
36727-29-4

isononanoyl chloride

C18H25N3O4
443685-81-2

C18H25N3O4

Conditions
ConditionsYield
In tetrahydrofuran at 23 - 40℃; for 17h;57.2%
3-(n-butyl)-5,5-dimethyl-4-phenyl-4,5-dihydropyrazole
1092694-70-6

3-(n-butyl)-5,5-dimethyl-4-phenyl-4,5-dihydropyrazole

isononanoyl chloride
36727-29-4

isononanoyl chloride

[3-(n-butyl)-5,5-dimethyl-4-phenyl-4,5-dihydro-(1H)-pyrazol-1-yl]-3,5,5-trimethylhexan-1-one
1092695-11-8

[3-(n-butyl)-5,5-dimethyl-4-phenyl-4,5-dihydro-(1H)-pyrazol-1-yl]-3,5,5-trimethylhexan-1-one

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine In tetrahydrofuran at 30℃; for 21h;57%
cycl-isopropylidene malonate
2033-24-1

cycl-isopropylidene malonate

isononanoyl chloride
36727-29-4

isononanoyl chloride

5-(1-hydroxy-3,5,5-trimethylhexylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
1193687-20-5

5-(1-hydroxy-3,5,5-trimethylhexylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

Conditions
ConditionsYield
Stage #1: cycl-isopropylidene malonate With pyridine In dichloromethane at 0℃; for 0.25h;
Stage #2: isononanoyl chloride In dichloromethane at 0 - 20℃; for 3h;
51%

36727-29-4Relevant articles and documents

Method for realizing continuous production of acyl chloride compound through immobilization of organic base catalyst

-

Paragraph 0051-0059, (2021/08/14)

The invention discloses a method for realizing continuous production of an acyl chloride compound through immobilization of an organic base catalyst, and belongs to the technical field of organic chemical industry. Amino, pyridine, acetamide and nicotinamide organic base silane coupling agents are used for treating a glass micro-channel reactor to immobilize an organic base catalyst; by taking 3, 5, 5-trimethyl hexanoic acid, adipic acid, trimethyl acetic acid, benzoic acid and terephthalic acid as raw materials, acylating chlorination reaction is carried out through a fixed bed micro-channel to generate corresponding 3, 5, 5-trimethyl hexanoyl chloride, adipoyl chloride, trimethyl acetyl chloride, benzoyl chloride and terephthaloyl chloride; the solvent(s) is/are one or more of methylbenzene, dichloromethane, dichloroethane, cyclohexane and tetrahydrofuran; the molar ratio of the carboxylic acid groups to the triphosgene is 3: (1-1.5); and the reaction temperature is 30-150 DEG C, the total feeding speed of the materials is 5-40 mL/min, and the reaction time is 2-16 min. The 3, 5, 5-trimethyl hexanoyl chloride, benzoyl chloride and adipoyl chloride are produced by the method disclosed by the invention, the repeated utilization of the catalyst is realized, the product purity is high, the production process is safe, and the environmental pollution is reduced.

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