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cis-3-Hexenyl benzoate

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Name

cis-3-Hexenyl benzoate

EINECS 246-669-4
CAS No. 25152-85-6 Density 1.004 g/cm3
PSA 26.30000 LogP 3.19970
Solubility Almost insoluble in water, soluble in alcohol and all kinds of oils. Melting Point N/A
Formula C13H16O2 Boiling Point 290.775 °C at 760 mmHg
Molecular Weight 204.269 Flash Point 130.412 °C
Transport Information N/A Appearance Colorless to pale yellow liquid
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 25152-85-6 (cis-3-Hexenyl benzoate) Hazard Symbols IrritantXi
Synonyms

3-Hexen-1-ol,benzoate, (3Z)- (9CI);3-Hexen-1-ol, benzoate, (Z)- (8CI);(Z)-3-Hexen-1-ylbenzoate;(Z)-3-Hexenyl benzoate;cis-3-Hexenyl benzoate;(Z)-Hex-3-enyl benzoate;

Article Data 4

cis-3-Hexenyl benzoate Specification

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%.

cis-3-Hexenyl benzoate can be prepared by benzoic acid hex-3-ynyl ester at the temperature of 20 °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. 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 

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