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Propyl isovalerate

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Name

Propyl isovalerate

EINECS 209-148-2
CAS No. 557-00-6 Density 0.876 g/cm3
PSA 26.30000 LogP 1.98570
Solubility N/A Melting Point -63.35°C (estimate)
Formula C8H16O2 Boiling Point 156.3 °C at 760 mmHg
Molecular Weight 144.214 Flash Point 46.7 °C
Transport Information UN 3272 Appearance colourless, mobile liquid/fruity odour
Safety 16 Risk Codes 10
Molecular Structure Molecular Structure of 557-00-6 (Propyl isovalerate) Hazard Symbols N/A
Synonyms

Isovalericacid, propyl ester (6CI,7CI,8CI);Propyl 3-methylbutanoate;Propyl3-methylbutyrate;Propyl isovalerate;

Article Data 4

Propyl isovalerate Synthetic route

71-23-8

propan-1-ol

503-74-2

3-methylbutyric acid

557-00-6

propyl isovalerate

Conditions
ConditionsYield
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℃;
557-00-6

propyl isovalerate

A

71-23-8

propan-1-ol

B

503-74-2

3-methylbutyric acid

Conditions
ConditionsYield
With sulfuric acid; water In 1,4-dioxane at 60℃; Rate constant; Equilibrium constant;

Propyl isovalerate 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.

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