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| CAS No.: | 557-00-6 |
|---|---|
| Name: | Propyl isovalerate |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C8H16O2 |
| Molecular Weight: | 144.214 |
| Synonyms: | Isovalericacid, propyl ester (6CI,7CI,8CI);Propyl 3-methylbutanoate;Propyl3-methylbutyrate;Propyl isovalerate; |
| EINECS: | 209-148-2 |
| Density: | 0.876 g/cm3 |
| Melting Point: | -63.35°C (estimate) |
| Boiling Point: | 156.3 °C at 760 mmHg |
| Flash Point: | 46.7 °C |
| Appearance: | colourless, mobile liquid/fruity odour |
| Risk Codes: | 10 |
| Safety: | 16 |
| Transport Information: | UN 3272 |
| PSA: | 26.30000 |
| LogP: | 1.98570 |
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| Conditions | Yield |
|---|---|
| With Rhizomucor miehei lipase In n-heptane at 40℃; for 24h; Enzymatic reaction; | 64.3% |
| With sulfuric acid In 1,4-dioxane at 60℃; Equilibrium constant; | |
| With sulfuric acid In 1,4-dioxane at 60℃; Rate constant; Equilibrium constant; | |
| With sulfuric acid; benzene | |
| With sulfuric acid In 1,4-dioxane at 60℃; |
| Conditions | Yield |
|---|---|
| With sulfuric acid; water In 1,4-dioxane at 60℃; Rate constant; Equilibrium constant; |
- Total:38 Page 1 of 1 1
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Specification
This chemical is called Propyl isovalerate, and its CAS registry number is 557-00-6. With the molecular formula of C8H16O2, its molecular weight is 144.21. Additionally, this chemical should be sealed in the cool and dry place.
Other characteristics of the Propyl isovalerate can be summarised as followings: (1)ACD/LogP: 2.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.65; (4)ACD/LogD (pH 7.4): 2.65; (5)ACD/BCF (pH 5.5): 60.79; (6)ACD/BCF (pH 7.4): 60.79; (7)ACD/KOC (pH 5.5): 658.39; (8)ACD/KOC (pH 7.4): 658.39; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.411; (14)Molar Refractivity: 40.84 cm3; (15)Molar Volume: 164.4 cm3; (16)Polarizability: 16.19×10-24cm3; (17)Surface Tension: 26.3 dyne/cm; (18)Density: 0.876 g/cm3; (19)Flash Point: 46.7 °C; (20)Enthalpy of Vaporization: 39.3 kJ/mol; (21)Boiling Point: 156.3 °C at 760 mmHg; (22)Vapour Pressure: 2.91 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCCC)CC(C)C
2.InChI: InChI=1/C8H16O2/c1-4-5-10-8(9)6-7(2)3/h7H,4-6H2,1-3H3
3.InChIKey: LSJMDWFAADPNAX-UHFFFAOYAD
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LD50 | oral | 8222mg/kg (8222mg/kg) | Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972. |