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3-Hexenoic acid,(3Z)-3-hexen-1-yl ester, (3Z)-

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Name

3-Hexenoic acid,(3Z)-3-hexen-1-yl ester, (3Z)-

EINECS 262-797-3
CAS No. 61444-38-0 Density 0.903 g/cm3
PSA 26.30000 LogP 3.24220
Solubility N/A Melting Point N/A
Formula C12H20O2 Boiling Point 260.5 °C at 760 mmHg
Molecular Weight 196.29 Flash Point 92.7 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 61444-38-0 (CIS-3-HEXENYL CIS-3-HEXENOATE) Hazard Symbols N/A
Synonyms

3-Hexenoicacid, (3Z)-3-hexenyl ester, (3Z)- (9CI);3-Hexenoic acid, 3-hexenyl ester,(Z,Z)-;cis-3-Hexenyl cis-3-hexenoate;

 

3-Hexenoic acid,(3Z)-3-hexen-1-yl ester, (3Z)- Specification

The 3-Hexenoic acid, (3Z)-3-hexen-1-yl ester, (3Z)-, with the CAS registry number 61444-38-0, is also known as (3Z)-Hex-3-en-1-yl (3Z)-hex-3-enoate. It belongs to the product categories of Alphabetical Listings; Flavors and Fragrances; G-H. Its EINECS registry number is 262-797-3. This chemical's molecular formula is C12H20O2 and molecular weight is 196.29. What's more, its IUPAC name is [(Z)-Hex-3-enyl] (Z)-hex-3-enoate. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should be kept away from moisture. Besides, it can be used as food spices and fruity type essences.

Physical properties about 3-Hexenoic acid, (3Z)-3-hexen-1-yl ester, (3Z)- are: (1)ACD/LogP: 4.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.3; (4)ACD/LogD (pH 7.4): 4.3; (5)ACD/BCF (pH 5.5): 1086.85; (6)ACD/BCF (pH 7.4): 1086.85; (7)ACD/KOC (pH 5.5): 5186.67; (8)ACD/KOC (pH 7.4): 5186.67; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.46; (14)Molar Refractivity: 59.53 cm3; (15)Molar Volume: 217.3 cm3; (16)Polarizability: 23.6×10-24 cm3; (17)Surface Tension: 30 dyne/cm; (18)Density: 0.903 g/cm3; (19)Flash Point: 92.7 °C; (20)Enthalpy of Vaporization: 49.82 kJ/mol; (21)Boiling Point: 260.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0122 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC\C=C/CC)C\C=C/CC
(2) InChI: InChI=1/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5-8H,3-4,9-11H2,1-2H3/b7-5-,8-6-
(3) InChIKey: UZJQQWFHPLYECS-SFECMWDFBB

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