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| CAS No.: | 16491-36-4 |
|---|---|
| Name: | CIS-3-HEXENYL BUTYRATE |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C10H18O2 |
| Molecular Weight: | 170.252 |
| Synonyms: | Butanoicacid, (3Z)-3-hexenyl ester (9CI);Butanoic acid, 3-hexenyl ester, (Z)-;Butyricacid, 3-hexenyl ester, (Z)- (8CI);(Z)-3-Hexen-1-ol butanoate;(Z)-3-Hexen-1-ylbutyrate;(Z)-3-Hexenyl butanoate;(Z)-3-Hexenyl butyrate;cis-3-Hexenylbutanoate;cis-3-Hexenyl butyrate;cis-Hex-3-en-1-yl butyrate; |
| EINECS: | 240-553-7 |
| Density: | 0.892 g/cm3 |
| Boiling Point: | 217.1 °C at 760 mmHg |
| Flash Point: | 79 °C |
| Appearance: | clear colorless liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 26.30000 |
| LogP: | 2.68600 |
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Specification
This chemical is called Butanoic acid, (3Z)-3-hexen-1-yl ester, and its CAS registry number is 16491-36-4. With the molecular formula of C10H18O2, its product categories are Alphabetical Listings; Flavors and Fragrances; G-H. It has the fragrance of fruit, wine, green, aromatic cheese. In the days of the flavor, it can be used as modifiers of acetic acid ester leaves. Additionally, it can be obtained by the leaf alcohol and butyric acid.
Other characteristics of the Butanoic acid, (3Z)-3-hexen-1-yl ester can be summarised as followings: (1)ACD/LogP: 3.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.48; (4)ACD/LogD (pH 7.4): 3.48; (5)ACD/BCF (pH 5.5): 259.06; (6)ACD/BCF (pH 7.4): 259.06; (7)ACD/KOC (pH 5.5): 1858.33; (8)ACD/KOC (pH 7.4): 1858.33; (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: 19.9×10-24cm3; (17)Surface Tension: 28.8 dyne/cm; (18)Density: 0.892 g/cm3; (19)Flash Point: 79 °C; (20)Enthalpy of Vaporization: 45.35 kJ/mol; (21)Boiling Point: 217.1 °C at 760 mmHg; (22)Vapour Pressure: 0.135 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting 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(OCC\C=C/CC)CCC
2.InChI: InChI=1/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h5-6H,3-4,7-9H2,1-2H3/b6-5-
3.InChIKey: ZCHOPXVYTWUHDS-WAYWQWQTBF