CAS No.16409-46-4,Menthyl isovalerate Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	16409-46-4
Name:	Menthyl isovalerate
Article Data:	5

Formula:	C15H28 O2
Molecular Weight:	240.386
Synonyms:	Isovalericacid, p-menth-3-yl ester (7CI); Menthol, isovalerate (8CI); Menthyl isovalerate
EINECS:	240-460-1
Density:	0.909
Melting Point:	1.3°C (estimate)
Boiling Point:	269.5°Cat760mmHg
Flash Point:	113 ºC
Appearance:	COA
Hazard Symbols:
Risk Codes:	R36/37/38
Safety:	Low toxicity by ingestion. ingestion and skin contact. A moderate skin contact irritant. When heated to decomposition it emits acrid smoke and irritating vapors.
PSA:	26.30000
LogP:	4.03650

Synthetic route

: 201230-82-2
carbon monoxide

: 89-78-1
menthol

: 115-11-7
isobutene

: 16409-46-4
menthyl isovalerate

Conditions

Conditions	Yield
With palladium diacetate; hydrogen; toluene-4-sulfonic acid; triphenylphosphine In xylene at 100℃; under 13680 Torr; for 2h;	99.7%
With hydrogen; bis-triphenylphosphine-palladium(II) chloride In 1,4-dioxane; xylene at 130℃; under 33440 Torr; for 21h; Product distribution; var. reactions conditions;	62%
With hydrogen; bis-triphenylphosphine-palladium(II) chloride In 1,4-dioxane; xylene at 130℃; under 33440 Torr; for 21h;	62%
With palladium diacetate; hydrogen; toluene-4-sulfonic acid; triphenylphosphine In xylene at 100℃; under 13680 Torr; for 2h; other rate of hydrocarboxylation, var. component ratio, var. solvents;

...Expand

: 503-74-2
3-methylbutyric acid

: 2216-51-5
(-)-menthol

: 16409-46-4
menthyl isovalerate

Conditions

Conditions	Yield
With sulfuric acid at 100 - 110℃; -isovalerate;
With mineral acid at 70 - 80℃; isovaleric acid l-menthyl ester;

: 2216-51-5
(-)-menthol

: 108-12-3
isopentanoyl chloride

: 16409-46-4
menthyl isovalerate

Conditions

Conditions	Yield
With pyridine; benzene isovaleric acid l-menthyl ester;

Raw Materials

2216-51-5

89-78-1

503-74-2

115-11-7

108-12-3

201230-82-2

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Chemistry

IUPAC Name: (5-methyl-2-propan-2-ylcyclohexyl) 3-methylbutanoate
Synonyms of Menthyl 3-menthylbutyrate (CAS NO.16409-46-4): 1-Isopropyl-4-methylcyclohex-2-yl 3-methylbutanoate ; 2-06-00-00043 (Beilstein Handbook Reference) ; 5-Methyl-2-(1-methylethyl)cyclohexyl 3-methylbutanoate ; BRN 3200250 ; Butanoic acid, 3-methyl-, 5-methyl-2-(1-methylethyl)cyclohexyl ester ; EINECS 240-460-1 ; FEMA No. 2669 ; Menth-3-yl isovalerate ; Menthyl 3-menthylbutyrate ; Menthyl 3-methylbutanoate ; Menthyl isopentanoate ; Menthyl isovalerate ; Menthyl isovalerianate ; Mentyl isovalerate ; P-Menth-3-yl isovalerate ; (1alpha,2beta,5alpha)-3-Methylbutanoic acid, 5-methyl-2-(1-methylethyl)cyclohexyl ester ; Isovaleric acid, p-menth-3-yl ester (7CI) ; Menthol, isovalerate
CAS NO: 16409-46-4
Molecular Formula of Menthyl 3-menthylbutyrate (CAS NO.16409-46-4): C₁₅H₂₈O₂
Molecular Weight: 240.3816
H bond acceptors: 2
H bond donors: 0
Freely Rotating Bonds: 5
Polar Surface Area: 26.3 Å²
Index of Refraction: 1.452
Molar Refractivity: 71.19 cm³
Molar Volume: 263.5 cm³
Surface Tension: 29.9 dyne/cm
Density: 0.91 g/cm³
Flash Point: 124.1 °C
Enthalpy of Vaporization: 50.76 kJ/mol
Boiling Point: 269.5 °C at 760 mmHg
Vapour Pressure: 0.00724 mmHg at 25°C
Molecular Structure:

Toxicity Data With Reference

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rabbit	LD50	skin	> 5gm/kg (5000mg/kg)		Food and Chemical Toxicology. Vol. 20, Pg. 735, 1982.
rat	LD50	oral	> 5gm/kg (5000mg/kg)		Food and Chemical Toxicology. Vol. 20, Pg. 735, 1982.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Hazard Codes of Menthyl 3-menthylbutyrate (CAS NO.16409-46-4): Xi Irritant
Risk Statements: 36/37/38
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36: Wear suitable protective clothing.
WGK Germany: 2
RTECS: OT0720000
Low toxicity by ingestion. ingestion and skin contact. A moderate skin contact irritant. When heated to decomposition it emits acrid smoke and irritating vapors.