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| CAS No.: | 53398-85-9 |
|---|---|
| Name: | cis-3-Hexenyl 2-methylbutanoate |
| Molecular Structure: | |
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| Formula: | C11H20O2 |
| Molecular Weight: | 184.27 |
| Synonyms: | Butanoicacid, 2-methyl-, (3Z)-3-hexenyl ester (9CI);Butanoic acid, 2-methyl-,3-hexenyl ester, (Z)-;(Z)-3-Hexen-1-ol 2-methylbutanoate;(Z)-3-Hexenyl2-methylbutanoate;(Z)-3-Hexenyl 2-methylbutyrate;(?à)-cis-3-Hexenyl 2-methylbutyrate;cis-3-Hexenyl2-methylbutanoate;cis-3-Hexenyl 2-methylbutyrate; |
| EINECS: | 258-517-4 |
| Density: | 0.877 g/cm3 |
| Melting Point: | -58.7°C (estimate) |
| Boiling Point: | 231.8 °C at 760 mmHg |
| Flash Point: | 79.5 °C |
| Solubility: | Insoluble in water; soluble in alcohol |
| Appearance: | colorless Liquid |
| Hazard Symbols: |
 N
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| Risk Codes: | 51/53 |
| Safety: | 61 |
| Transport Information: | UN 3077 |
| PSA: | 26.30000 |
| LogP: | 2.93200 |
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Specification
This chemical is called Butanoic acid, 2-methyl-, (3Z)-3-hexen-1-yl ester, and its CAS registry number is 53398-85-9. With the molecular formula of C11H20O2, its product categories are Alphabetical Listings; Flavors and Fragrances; G-H. In addition, this chemical is mainly for the preparation of kiwi, apricot, plum, strawberry, tropical fruit, pears, apples, bananas and other type flavors and mixed spice.
Other characteristics of the Butanoic acid, 2-methyl-, (3Z)-3-hexen-1-yl ester can be summarised as followings: (1)ACD/LogP: 3.83; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 26.3 Å2; (7)Index of Refraction: 1.44; (8)Molar Refractivity: 54.8 cm3; (9)Molar Volume: 207.5 cm3; (10)Polarizability: 21.72×10-24cm3; (11)Surface Tension: 28.3 dyne/cm; (12)Density: 0.887 g/cm3; (13)Flash Point: 79.5 °C; (14)Enthalpy of Vaporization: 46.84 kJ/mol; (15)Boiling Point: 231.8 °C at 760 mmHg; (16)Vapour Pressure: 0.0613 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following: This chemical is toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. Avoid releasing it to the environment. Refer to special instructions / safety data sheets.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCC\C=C/CC)C(C)CC
2.InChI: InChI=1/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h6-7,10H,4-5,8-9H2,1-3H3/b7-6-
3.InChIKey: JKKGTSUICJWEKB-SREVYHEPBS