Propyl isovalerate supplier

Name
Propyl isovalerate
EINECS 209-148-2
CAS No. 557-00-6
Article Data4
CAS DataBase
Density 0.876 g/cm³
Solubility
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
Hazard Symbols
Synonyms Isovalericacid, propyl ester (6CI,7CI,8CI);Propyl 3-methylbutanoate;Propyl3-methylbutyrate;Propyl isovalerate;
PSA 26.30000
LogP 1.98570

Synthetic route

: 71-23-8
propan-1-ol

: 503-74-2
3-methylbutyric acid

: 557-00-6
propyl isovalerate

Conditions

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℃;

: 557-00-6
propyl isovalerate

A: 71-23-8
propan-1-ol

B: 503-74-2
3-methylbutyric acid

Conditions

Conditions	Yield
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.

Product Name

Propyl isovalerate

Synthetic route

Propyl isovalerate Specification

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