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Isoamyl butyrate

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Name

Isoamyl butyrate

EINECS 203-380-8
CAS No. 106-27-4 Density 0.874 g/cm3
Solubility Hardly soluble in water, propylene glycol, glycerin, easily soluble in ethanol and diethyl ether Melting Point -73 °C
Formula C9H18O2 Boiling Point 176.486 °C at 760 mmHg
Molecular Weight 158.24 Flash Point 57.778 °C
Transport Information UN 3272 3/PG 3 Appearance clear colourless liquid
Safety 26-36/37/39-24/25 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 106-27-4 (Isoamyl butyrate) Hazard Symbols IrritantXi
Synonyms

3-Methylbutyl butanoate;Butanoic acid, 3-methylbutyl ester;FEMA No. 2060;Isoamyl butylate;Isoamyl-n-butyrate;Isopentyl alcohol, butyrate;Isoamyl butyrate (natural);Isoamyl butanoate;Isopentyl butyrate;3-Methylbutyl butyrate;Butyric acid, isopentyl ester;Iso-Amyl butyrate;Iso amyl butyrate 99%min;Natural Isoamyl Butyrate;Isoamyl butyrate nat.;Isoamyl n-Butyrate;Isoamyl butyrate/Nat.;

 

Isoamyl butyrate Consensus Reports

Reported in EPA TSCA Inventory.

Isoamyl butyrate Specification

The Isoamyl butyrate, with the CAS registry number 106-27-4, is also known as Butyric acid, isopentyl ester. It belongs to the product categories of Certified Natural Products Flavors and Fragrances; Alphabetical Listings; Flavors and Fragrances; I-L. Its EINECS number is 203-380-8. This chemical's molecular formula is C9H18O2 and molecular weight is 158.24. What's more, its systematic name is 3-Methylbutyl butyrate. Its classification code is Skin / Eye Irritant. This chemical should be sealed and stored in a cool and ventilated place. Moreover, it should be protected from oxides, heat and fire. It is widely used in the preparation of a variety of fruit juice flavor.

Physical properties of Isoamyl butyrate are: (1)ACD/LogP: 3.177; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.18; (4)ACD/LogD (pH 7.4): 3.18; (5)ACD/BCF (pH 5.5): 152.88; (6)ACD/BCF (pH 7.4): 152.88; (7)ACD/KOC (pH 5.5): 1273.99; (8)ACD/KOC (pH 7.4): 1273.99; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.417; (14)Molar Refractivity: 45.478 cm3; (15)Molar Volume: 180.955 cm3; (16)Polarizability: 18.029×10-24cm3; (17)Surface Tension: 26.96 dyne/cm; (18)Density: 0.874 g/cm3; (19)Flash Point: 57.778 °C; (20)Enthalpy of Vaporization: 41.28 kJ/mol; (21)Boiling Point: 176.486 °C at 760 mmHg; (22)Vapour Pressure: 1.09 mmHg at 25°C.

Preparation of Isoamyl butyrate: this chemical can be prepared by butyric acid and 3-methyl-butan-1-ol by heating. This reaction will need reagent DOOl-AlCl3 superacid resin with the reaction time of 4.7 hours. The yield is about 93%.

Isoamyl butyrate can be prepared by butyric acid and 3-methyl-butan-1-ol by heating

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need to wear suitable protective clothing, gloves and eye/face protection and must avoid contact with eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCC(C)C)CCC
(2)Std. InChI: InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3
(3)Std. InChIKey: PQLMXFQTAMDXIZ-UHFFFAOYSA-N

The toxicity data is as follows:  

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 823, 1979.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 823, 1979.

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