-
Name
Menthyl isovalerate
- EINECS 240-460-1
- CAS No. 16409-46-4
- Article Data5
- CAS DataBase
- Density 0.909
- Solubility
- Melting Point 1.3°C (estimate)
- Formula C15H28 O2
- Boiling Point 269.5°Cat760mmHg
- Molecular Weight 240.386
- Flash Point 113 ºC
- Transport Information
- Appearance COA
- 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.
- Risk Codes R36/37/38
-
Molecular Structure
-
Hazard Symbols
- Synonyms Isovalericacid, p-menth-3-yl ester (7CI); Menthol, isovalerate (8CI); Menthyl isovalerate
- PSA 26.30000
- LogP 4.03650
Synthetic route
| 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; |
Menthyl isovalerate Chemical Properties
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)
Menthyl isovalerate 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. |
Menthyl isovalerate Consensus Reports
Reported in EPA TSCA Inventory.
Menthyl isovalerate 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.
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