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CAS No.: | 35926-04-6 |
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Name: | 1-HEXEN-3-YL ACETATE |
Article Data: | 17 |
Molecular Structure: | |
Formula: | C8H14O2 |
Molecular Weight: | 142.198 |
Synonyms: | 1-Hexen-3-ol,acetate (6CI,9CI);3-Acetoxy-1-hexene;Hex-1-en-3-yl acetate; |
EINECS: | 252-794-5 |
Density: | 0.891 g/cm3 |
Boiling Point: | 164.621 °C at 760 mmHg |
Flash Point: | 55.421 °C |
PSA: | 26.30000 |
LogP: | 1.90420 |
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The 1-Hexen-3-ol, 3-acetate, with the CAS registry number 35926-04-6, is also known as 1-Hexen-3-yl acetate. Its EINECS registry number is 252-794-5. This chemical's molecular formula is C8H14O2 and molecular weight is 142.20. What's more, its IUPAC name is called Hex-1-en-3-yl acetate.
Physical properties about 1-Hexen-3-ol, 3-acetate are: (1)ACD/LogP: 2.462; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.46; (4)ACD/LogD (pH 7.4): 2.46; (5)ACD/BCF (pH 5.5): 43.79; (6)ACD/BCF (pH 7.4): 43.79; (7)ACD/KOC (pH 5.5): 520.61; (8)ACD/KOC (pH 7.4): 520.61; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.422; (14)Molar Refractivity: 40.571 cm3; (15)Molar Volume: 159.542 cm3; (16)Polarizability: 16.083×10-24cm3; (17)Surface Tension: 26.374 dyne/cm; (18)Density: 0.891 g/cm3; (19)Flash Point: 55.421 °C; (20)Enthalpy of Vaporization: 40.114 kJ/mol; (21)Boiling Point: 164.621 °C at 760 mmHg; (22)Vapour Pressure: 1.949 mmHg at 25 °C.
Preparation of 1-Hexen-3-ol, 3-acetate: this chemical can be prepared by acetyl chloride with hex-1-en-3-ol. This reaction needs solvent CH2Cl2 at temperature of 0 °C. The yield is 87 %.
Uses of 1-Hexen-3-ol, 3-acetate: it is used to produce other chemicals. For example, it can react with norborn-2-ene to get 3-but-1-enyl-tricyclo[4.2.1.02,5]nonane. The reaction type is cyclocondensation. The reaction occurs with catalyst catalyst at temperature of 80 °C for 12 hours. The yield is 85 %.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(/C=C)CCC)C
(2) InChI: InChI=1S/C8H14O2/c1-4-6-8(5-2)10-7(3)9/h5,8H,2,4,6H2,1,3H3
(3) InChIKey: XCAHGFCKEWDQJK-UHFFFAOYSA-N