cis-3-Hexenyl benzoate

The cis-3-Hexenyl benzoate, with the CAS registry number 25152-85-6, is also known as (Z)-Hex-3-enyl benzoate. It belongs to the product categories of Alphabetical Listings; Flavors and Fragrances; G-H. Its EINECS number is 246-669-4. This chemical's molecular formula is C₁₃H₁₆O₂ and molecular weight is 204.26. What's more, its systematic name is (3Z)-3-Hexen-1-yl benzoate. Its classification code is Skin / Eye Irritant. This chemical should be sealed and stored in a cool and dry place. It is a kind of essence for household and personal care chemicals.

Physical properties of cis-3-Hexenyl benzoate are: (1)ACD/LogP: 4.241; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.24; (4)ACD/LogD (pH 7.4): 4.24; (5)ACD/BCF (pH 5.5): 983.57; (6)ACD/BCF (pH 7.4): 983.57; (7)ACD/KOC (pH 5.5): 4828.90; (8)ACD/KOC (pH 7.4): 4828.90; (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: 1.514; (14)Molar Refractivity: 61.248 cm³; (15)Molar Volume: 203.475 cm³; (16)Polarizability: 24.281×10^-24cm³; (17)Surface Tension: 35.96 dyne/cm; (18)Density: 1.004 g/cm³; (19)Flash Point: 130.412 °C; (20)Enthalpy of Vaporization: 53.017 kJ/mol; (21)Boiling Point: 290.775 °C at 760 mmHg; (22)Vapour Pressure: 0.002 mmHg at 25°C.

Preparation of cis-3-Hexenyl benzoate: this chemical can be prepared by benzoic acid hex-3-ynyl ester at the temperature of 20 °C. This reaction will need reagents H₂, Et₃N, [2-I-4-(3-CF₃-3H-diazirin-3-yl)phenyl]methanol and solvent methanol with the reaction time of 10 min. This reaction will also need catalyst Pd/C. The yield is about 90%.

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 wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC\C=C/CC)c1ccccc1
(2)Std. InChI: InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3-
(3)Std. InChIKey: BCOXBEHFBZOJJZ-ARJAWSKDSA-N