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36727-29-4

Basic Information
CAS No.: 36727-29-4
Name: 3,5,5-Trimethylhexanoyl chloride
Molecular Structure:
Molecular Structure of 36727-29-4 (3,5,5-Trimethylhexanoyl chloride)
Formula: C9H17ClO
Molecular Weight: 176.686
Synonyms: 2,4,4-Trimethylhexanoylchloride;3,5,5-Trimethylhexanoic acid chloride;Isononanoic acid chloride;isononanoyl chloride;
EINECS: 253-168-4
Density: 0.949 g/cm3
Melting Point: 188-190oC
Boiling Point: 188.8 °C at 760 mmHg
Flash Point: 58.2 °C
Appearance: colorless liquid
Hazard Symbols: CorrosiveC
Risk Codes: 14-20-34
Safety: 26-27-36/37/39-45
Transport Information: UN 3389
PSA: 17.07000
LogP: 3.21420
Synthetic route
3302-10-1

3,5,5-trimethylhexanoic acid

36727-29-4

isononanoyl chloride

Conditions
ConditionsYield
With phosphorus pentachloride
With thionyl 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
5435-64-3

3,5,5-trimethyl hexanal

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
100-02-7

4-nitro-phenol

36727-29-4

isononanoyl chloride

935680-96-9

4-Nitrophenyl 3,5,5-trimethylhexanoate

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

isononanoyl chloride

50-81-7

ascorbic acid

C24H40O8

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With triethylamine In dichloromethane at 20℃; for 5.33333h; Inert atmosphere; Cooling;98%
Downstream Products
3851-87-4
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  • CAS 36727-29-4 	3,5,5-Trimethylhexanoyl chloride

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Chemistry

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

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,

Safety Profile

Hazard Codes: CorrosiveC
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