CAS No.53398-83-7,Butanoic acid,(2E)-2-hexen-1-yl ester Suppliers,MSDS download

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Molecular Structure:
CAS No.:	53398-83-7
Name:	Butanoic acid,(2E)-2-hexen-1-yl ester
Article Data:	1

Formula:	C₁₀H₁₈O₂
Molecular Weight:	170.252
Synonyms:	(2E)-Hex-2-en-1-yl butanoate;trans-2-Hexenyl butanoate;[(E)-Hex-2-enyl] butanoate;
EINECS:	258-515-3
Density:	0.892 g/cm³
Boiling Point:	216.8 °C at 760 mmHg
Flash Point:	78.8 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	26.30000
LogP:	2.68600

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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