3,5,5-Trimethylhexanoyl chloride supplier

Name
3,5,5-Trimethylhexanoyl chloride
EINECS 253-168-4
CAS No. 36727-29-4
Density 0.949 g/cm³
Solubility
Melting Point 188-190oC
Formula C₉H₁₇ClO
Boiling Point 188.8 °C at 760 mmHg
Molecular Weight 176.686
Flash Point 58.2 °C
Transport Information UN 3389
Appearance colorless liquid
Safety 26-27-36/37/39-45
Risk Codes 14-20-34
Molecular Structure
Hazard Symbols C
Synonyms 2,4,4-Trimethylhexanoylchloride;3,5,5-Trimethylhexanoic acid chloride;Isononanoic acid chloride;isononanoyl chloride;
PSA 17.07000
LogP 3.21420

Synthetic route

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

: 36727-29-4
isononanoyl chloride

Conditions

Conditions	Yield
With phosphorus pentachloride
With thionyl chloride

: 3452-97-9, 140237-84-9, 140237-85-0
isononanol

: 36727-29-4
isononanoyl chloride

Conditions

Conditions	Yield
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

: 5435-64-3
3,5,5-trimethyl hexanal

: 36727-29-4
isononanoyl chloride

Conditions

Conditions	Yield
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

: 100-02-7
4-nitro-phenol

: 36727-29-4
isononanoyl chloride

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

Conditions

Conditions	Yield
With pyridine In dichloromethane at 0 - 20℃; for 1.5h;	100%

: 123-75-1
pyrrolidine

: 36727-29-4
isononanoyl chloride

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

Conditions

Conditions	Yield
With triethylamine In dichloromethane at 0 - 20℃;	100%

: 36727-29-4
isononanoyl chloride

: 103-49-1
dibenzylamine

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

Conditions

Conditions	Yield
With triethylamine In dichloromethane at 0 - 20℃; for 14h; Inert atmosphere;	100%

: 36727-29-4
isononanoyl chloride

: 50-81-7
ascorbic acid

: C24H40O8

Conditions

Conditions	Yield
With pyridine; tetrabutylammomium bromide In ethyl acetate at 50℃; for 0.5h;	99.1%

: 2491-18-1
(S)-methyl 2-amino-4-(methylthio)butanoate hydrochloride

: 36727-29-4
isononanoyl chloride

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

Conditions

Conditions	Yield
With triethylamine In dichloromethane at 0 - 20℃;	99%

: 75-91-2
tert.-butylhydroperoxide

: 36727-29-4
isononanoyl chloride

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

Conditions

Conditions	Yield
With potassium hydroxide In water at 25℃;	98.2%
With potassium hydroxide In water at 25℃; Product distribution / selectivity; Industry scale;	98.2%

: 1471-17-6
pentaerythritol triallyl ether

: 36727-29-4
isononanoyl chloride

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

Conditions

Conditions	Yield
With triethylamine In dichloromethane at 20℃; for 5.33333h; Inert atmosphere; Cooling;	98%

: 5244-34-8
2,2'-ethane-1,2-diylbissulfanyl-bis-ethanol

: 36727-29-4
isononanoyl chloride

: C24H46O4S2

Conditions

Conditions	Yield
With triethylamine In toluene at 40 - 80℃; for 6.5h;	97%

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

: 36727-29-4
isononanoyl chloride

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

Conditions

Conditions	Yield
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;

: 36727-29-4
isononanoyl chloride

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

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

Conditions

Conditions	Yield
In tetrahydrofuran for 24h; Heating;	95%

: 36727-29-4
isononanoyl chloride

: 52315-75-0
Nε-lauroyl-L-lysine

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

Conditions

Conditions	Yield
With sodium hydroxide In diethyl ether at 0 - 20℃; for 24h;	94%
With sodium hydroxide In diethyl ether at 0 - 20℃;

: 52722-86-8
N-(2-hydroxyethyl)-2,2,6,6-tetramethyl-4piperidinol

: 36727-29-4
isononanoyl chloride

: 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

Conditions	Yield
In 5,5-dimethyl-1,3-cyclohexadiene at 140℃; for 1h; Dean-Stark; Inert atmosphere;	93%

: 36727-29-4
isononanoyl chloride

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

Conditions

Conditions	Yield
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%

: 36727-29-4
isononanoyl chloride

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

: 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

Conditions	Yield
With trifluoroacetic acid In pyridine 1.) pyridine, 60 deg. C, 3h, 2.) CF3COOH, room temperatures, 2h;	92%

: 95-14-7
1,2,3-Benzotriazole

: 36727-29-4
isononanoyl chloride

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

Conditions

Conditions	Yield
With triethylamine In dichloromethane for 4h; Heating;	91%
With triethylamine In dichloromethane for 4h; Acylation; Heating;

: 1005-02-3
picolinamidrazone

: 36727-29-4
isononanoyl chloride

: C15H24N4O

Conditions

Conditions	Yield
With sodium carbonate In tetrahydrofuran; N,N-dimethyl acetamide at 0 - 20℃; for 1h; Inert atmosphere;	91%

: 1444335-07-2
5-(benzyloxy)-3,4,6-trimethylpyridine-2-amine

: 36727-29-4
isononanoyl chloride

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

Conditions

Conditions	Yield
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%

: 769-42-6
1,3-dimethylbarbituric acid

: 36727-29-4
isononanoyl chloride

: C15H24N2O4

Conditions

Conditions	Yield
With triethylamine In dichloromethane at 0 - 20℃; for 3h; Inert atmosphere;	84%

: 931-48-6
2-cyclohexylacetylene

: 36727-29-4
isononanoyl chloride

: 1353649-45-2
C17H29ClO

Conditions

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

: 91-16-7
1,2-dimethoxybenzene

: 36727-29-4
isononanoyl chloride

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

Conditions

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

: daclatasvir

: 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

Conditions

Conditions	Yield
With triethylamine In dichloromethane at 20℃; for 3h;	81%

: 910802-66-3
methyl [(6-ethyl-4-piperazin-1-ylthieno[2,3-d]pyrimidin-2-yl)thio]acetate hydrochloride

: 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

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide for 20h;	78%

: 36727-29-4
isononanoyl chloride

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

Conditions

Conditions	Yield
With ammonia In water at 0 - 20℃; for 3.33333h;	75%
With ammonium hydroxide at 0 - 20℃; for 3h;	75%

: 36727-29-4
isononanoyl chloride

: 62-53-3
aniline

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

Conditions

Conditions	Yield
With triethylamine In dichloromethane for 18h;	74%

: 1197374-23-4
1-heptanoylpyrrolidine-2,4-dione

: 36727-29-4
isononanoyl chloride

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

Conditions

Conditions	Yield
With triethylamine In dichloromethane at 0 - 20℃; for 3h;	71%

: 75239-97-3
2-amino-4,6-di-( pyridine-2-yl)-1,3,5-triazine

: 36727-29-4
isononanoyl chloride

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

Conditions

Conditions	Yield
With pyridine for 2h; Heating;	70%

: 36727-29-4
isononanoyl chloride

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

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

Conditions

Conditions	Yield
In toluene for 2h; Heating;	66%

: 41261-35-2
C9H9N3O3

: 36727-29-4
isononanoyl chloride

: 443685-81-2
C18H25N3O4

Conditions

Conditions	Yield
In tetrahydrofuran at 23 - 40℃; for 17h;	57.2%

: 1092694-70-6
3-(n-butyl)-5,5-dimethyl-4-phenyl-4,5-dihydropyrazole

: 36727-29-4
isononanoyl chloride

: 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

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In tetrahydrofuran at 30℃; for 21h;	57%

: 2033-24-1
cycl-isopropylidene malonate

: 36727-29-4
isononanoyl chloride

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

Conditions

Conditions	Yield
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%

3,5,5-Trimethylhexanoyl chloride Chemical Properties

IUPAC Name: 3,5,5-Trimethylhexanoyl chloride
Synonyms of Hexanoyl chloride,3,5,5-trimethyl- (CAS NO.36727-29-4): 3,5,5-Trimethylhexanoyl chloride ; EINECS 253-168-4 ; Isononanoic acid chloride ; Isononanoyl chloride
CAS NO: 36727-29-4
Molecular Formula of Hexanoyl chloride,3,5,5-trimethyl- (CAS NO.36727-29-4): C₉H₁₇ClO
Molecular Weight: 176.6837
Molecular Structure:

Melting Point: 145-148 °C
ProductCategories: ACID CHLORIDES
Polar Surface Area: 17.07 Å²
Index of Refraction: 1.435
Molar Refractivity: 48.54 cm³
Molar Volume: 186 cm³
Surface Tension: 27.5 dyne/cm
Density of Hexanoyl chloride,3,5,5-trimethyl- (CAS NO.36727-29-4): 0.949 g/cm³
Flash Point: 58.2 °C
Enthalpy of Vaporization: 42.5 kJ/mol
Boiling Point: 188.8 °C at 760 mmHg
Vapour Pressure: 0.587 mmHg at 25°C

3,5,5-Trimethylhexanoyl chloride Toxicity Data With Reference

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LC50	inhalation	240ppm/4H (240ppm)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS SKIN AND APPENDAGES (SKIN): HAIR: OTHER	National Technical Information Service. Vol. OTS0539748,

3,5,5-Trimethylhexanoyl chloride Safety Profile

Hazard Codes: Corrosive C
Risk Statements: 14-20-34
R14: Reacts violently with water.
R20: Harmful by inhalation.
R34: Causes burns.
Safety Statements: 26-27-36/37/39-45
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S27: Take off immediately all contaminated clothing.
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
RIDADR: 3389
WGK Germany: 1
RTECS: MP4560000
HazardClass: 8
PackingGroup: III

Product Name

3,5,5-Trimethylhexanoyl chloride

Synthetic route

3,5,5-Trimethylhexanoyl chloride Chemical Properties

3,5,5-Trimethylhexanoyl chloride Toxicity Data With Reference

3,5,5-Trimethylhexanoyl chloride Safety Profile

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