Butyl propionate

Reported in EPA TSCA Inventory.

DOT Classification:  3; Label: Flammable Liquid

The Butyl propionate, with the CAS registry number 590-01-2, is also known as Propionic acid, butyl ester. It belongs to the product categories of Organics; A-B; Alphabetical Listings; Flavors and Fragrances; C6 to C7; Carbonyl Compounds; Esters. Its EINECS registry number is 209-669-5. This chemical's molecular formula is C₇H₁₄O₂ and molecular weight is 130.18. What's more, its IUPAC name is the same with product name. It should be stored in a cool, dry and well-ventilated place.

Physical properties about Butyl propionate are: (1)ACD/LogP: 2.314; (2) # of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.31; (4)ACD/LogD (pH 7.4): 2.31; (5)ACD/BCF (pH 5.5): 33.76; (6)ACD/BCF (pH 7.4): 33.76; (7)ACD/KOC (pH 5.5): 432.16; (8)ACD/KOC (pH 7.4): 432.16; (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: 1.406; (14)Molar Refractivity: 36.254 cm³; (15)Molar Volume: 147.565 cm³; (16)Polarizability: 14.372×10^-24 cm³; (17)Surface Tension: 26.68 dyne/cm; (18)Density: 0.882 g/cm³; (19)Flash Point: 38.333 °C; (20)Enthalpy of Vaporization: 38.316 kJ/mol; (21)Boiling Point: 146.136 °C at 760 mmHg; (22)Vapour Pressure: 4.703 mmHg at 25 °C.

Preparation of Butyl propionate: this chemical can be prepared by propionic acid with butan-1-ol. This reaction needs reagent Rhizomucor miehei lipase and solvent heptane at temperature of 40 °C. The reaction time is 24 hours. The yield is 96.2 %.

Uses of Butyl propionate: (1) it is used as a flavor, spice, and solvent of nitrocellulose; (2) it is used to produce other chemicals. For example, it can react with iodo-[³H]methane to get n-butyl [3,4-³H]isobutyrate. The reaction occurs with reagents LDA, HMPA and solvent tetrahydrofuran.

When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. In addition, it is flammable. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And you must keep away from sources of ignition. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCCCC)CC
(2) InChI: InChI=1S/C7H14O2/c1-3-5-6-9-7(8)4-2/h3-6H2,1-2H3
(3) InChIKey: BTMVHUNTONAYDX-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rabbit	LD50	skin	> 14gm/kg (14000mg/kg)		Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 192, 1992.
rat	LD50	oral	5gm/kg (5000mg/kg)		Food and Cosmetics Toxicology. Vol. 18, Pg. 661, 1980.