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Butanoic acid,(2E)-2-hexen-1-yl ester

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Name

Butanoic acid,(2E)-2-hexen-1-yl ester

EINECS 258-515-3
CAS No. 53398-83-7 Density 0.892 g/cm3
PSA 26.30000 LogP 2.68600
Solubility N/A Melting Point N/A
Formula C10H18O2 Boiling Point 216.8 °C at 760 mmHg
Molecular Weight 170.252 Flash Point 78.8 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 53398-83-7 (Butanoic acid,(2E)-2-hexen-1-yl ester) Hazard Symbols IrritantXi
Synonyms

(2E)-Hex-2-en-1-yl butanoate;trans-2-Hexenyl butanoate;[(E)-Hex-2-enyl] butanoate;

Article Data 1

Butanoic acid,(2E)-2-hexen-1-yl ester Specification

The Butanoic acid,(2E)-2-hexen-1-yl ester, with the CAS registry number of 53398-83-7, is also known as trans-2-Hexenyl butanoate. It belongs to the product categories of Alphabetical Listings; Flavors and Fragrances; G-H. Its EINECS registry number is 258-515-3. The molecular formula of this chemical is C10H18O2 and its molecular weight is 170.25. What's more, its IUPAC name is [(E)-Hex-2-enyl] butanoate. In addition, it must be tightly closed in a dry, cool place. Besides, you should ensure the work place is well-ventilated.

Physical properties about Butanoic acid,(2E)-2-hexen-1-yl ester are: (1)ACD/LogP: 3.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.64; (4)ACD/LogD (pH 7.4): 3.64; (5)ACD/BCF (pH 5.5): 345.35; (6)ACD/BCF (pH 7.4): 345.35; (7)ACD/KOC (pH 5.5): 2282.93; (8)ACD/KOC (pH 7.4): 2282.93; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.439; (14)Molar Refractivity: 50.21 cm3; (15)Molar Volume: 190.6 cm3; (16)Polarizability: 19.9×10-24 cm3; (17)Surface Tension: 28.8 dyne/cm; (18)Density: 0.892 g/cm3; (19)Flash Point: 78.8 °C; (20)Enthalpy of Vaporization: 45.32 kJ/mol; (21)Boiling Point: 216.8 °C at 760 mmHg; (22)Vapour Pressure: 0.137 mmHg at 25 °C.

Preparation of Butanoic acid,(2E)-2-hexen-1-yl ester: this chemical is prepared by reaction of Butyric acid with Hex-2t-en-1-ol in the condition of heating. The reaction needs reagent aq. H2SO4 and solvent Benzene. The reaction time is 3 hours with reaction temperature of 40 °C.

The Butanoic acid,(2E)-2-hexen-1-yl ester can be obtained by Butyric acid and Hex-2t-en-1-ol.

Uses of Butanoic acid,(2E)-2-hexen-1-yl ester: it is used to produce other chemicals. For example, it is used to produce 4-Hex-2-enyloxy-dec-4-ene. This reaction needs reagents Zn, TiCl4 and TMEDA. Meanwhile, it needs solvent Tetrahydrofuran. The reaction time is 3 hours with reaction temperature of 25 °C. The yield is about 85 %.

Butanoic acid,(2E)-2-hexen-1-yl ester can be used to produce 4-Hex-2-enyloxy-dec-4-ene.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC/C=C/CCC)CCC
(2) InChI: InChI=1/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6+
(3) InChIKey: PCGACKLJNBBQGM-VOTSOKGWBM

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