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| CAS No.: | 623-66-5 |
|---|---|
| Name: | N-CAPRYLIC ANHYDRIDE |
| Molecular Structure: | |
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| Formula: | C16H30O3 |
| Molecular Weight: | 270.412 |
| Synonyms: | Octanoicacid, anhydride (9CI);Octanoic anhydride (6CI,7CI,8CI);Caprylic acidanhydride;Caprylic anhydride;NSC 57372;Octanoyl anhydride; |
| EINECS: | 210-806-6 |
| Density: | 0.922 g/cm3 |
| Melting Point: | -1 °C |
| Boiling Point: | 282.5 °C at 760 mmHg |
| Flash Point: | 142.4 °C |
| Hazard Symbols: | C |
| Risk Codes: | 34 |
| Safety: | 26-27-36/37/39 |
| PSA: | 43.37000 |
| LogP: | 4.77720 |
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Specification
The Octanoic acid, 1, 1'-anhydride, with the CAS registry number of 623-66-5, is also known as n-Octanoic anhydride and n-Caprylic anhydride. Its EINECS registry number is 210-806-6. This chemical's molecular formula is C16H30O3 and molecular weight is 270.41. What's more, its IUPAC name is Octanoyl octanoate. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should avoid contact with oxidant, moisture, ignition source.
Physical properties about Octanoic acid, 1, 1'-anhydride are: (1)ACD/LogP: 5.89; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.89; (4)ACD/LogD (pH 7.4): 5.89; (5)ACD/BCF (pH 5.5): 17732.43; (6)ACD/BCF (pH 7.4): 17732.43; (7)ACD/KOC (pH 5.5): 38269.71; (8)ACD/KOC (pH 7.4): 38269.71; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.444; (14)Molar Refractivity: 77.97 cm3; (15)Molar Volume: 293.2 cm3; (16)Polarizability: 30.91×10-24 cm3; (17)Surface Tension: 32.1 dyne/cm; (18)Density: 0.922 g/cm3; (19)Flash Point: 142.4 °C; (20)Enthalpy of Vaporization: 52.14 kJ/mol; (21)Boiling Point: 282.5 °C at 760 mmHg; (22)Vapour Pressure: 0.00334 mmHg at 25 °C; (23)Melting Point: -1 °C.
Preparation: this chemical is prepared by Octanoic acid at ambient temperature. The reaction needs reagent DCCI and solvent CCl4. The reaction time is 5 hours. The yield is about 88 %.
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Uses: it is used to produce other chemicals. For example, it is used to produce octanoic acid 1-Allyl-1-heptyl-but-3-enyl ester at ambient temperature. This reaction needs reagent Indium powder and solvent Dimethylformamide. Other condition of this reaction is reaction time of 1 hour. The yield is about 21 %.
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When you are using this chemical, please be cautious about it as the following:
As a chemical, it may cause burns. During using it, wear suitable protective clothing, gloves and eye/face protection. After experiment, take off all contaminated clothing immediately. In case of contact 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(OC(=O)CCCCCCC)CCCCCCC
(2) InChI: InChI=1/C16H30O3/c1-3-5-7-9-11-13-15(17)19-16(18)14-12-10-8-6-4-2/h3-14H2,1-2H3
(3) InChIKey: RAFYDKXYXRZODZ-UHFFFAOYAA