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Name	3,5,5-Trimethylhexanoyl chloride	EINECS	253-168-4
CAS No.	36727-29-4	Density	0.949 g/cm³
PSA	17.07000	LogP	3.21420
Solubility	N/A	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;

3,5,5-Trimethylhexanoyl chloride 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%

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

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