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| CAS No.: | 16409-46-4 |
|---|---|
| Name: | Menthyl isovalerate |
| Molecular Structure: | |
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|
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| 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 |
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| 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; |
| Conditions | Yield |
|---|---|
| With sulfuric acid at 100 - 110℃; -isovalerate; | |
| With mineral acid at 70 - 80℃; isovaleric acid l-menthyl ester; |
| Conditions | Yield |
|---|---|
| With pyridine; benzene isovaleric acid l-menthyl ester; |
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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: .png)
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
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.