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| CAS No.: | 3301-94-8 |
|---|---|
| Name: | delta-Nonalactone |
| Article Data: | 15 |
| Molecular Structure: | |
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| Formula: | C9H16O2 |
| Molecular Weight: | 156.225 |
| Synonyms: | Nonanoicacid, 5-hydroxy-, lactone (7CI);Nonanoic acid, 5-hydroxy-, d-lactone (6CI);(RS)-d-Nonalactone;5-Hydroxynonanoic acid d-lactone;5-Nonanolide;Nonan-1,5-olide;d-Butyl-d-valerolactone;d-Butylvalerolactone;d-Nonalactone;6-Butyltetrahydro-2H-pyran-2-one;5-Hydroxynonanoic acid lactone; |
| EINECS: | 221-974-5 |
| Density: | 0.949 g/cm3 |
| Melting Point: | -26 °C |
| Boiling Point: | 253.326 °C at 760 mmHg |
| Flash Point: | 99.09 °C |
| Solubility: | Insoluble in water, soluble in alcohol and organic solvents |
| Appearance: | colourless to pale yellow liquid with a coconut-like odour |
| Risk Codes: | 10 |
| Safety: | 16 |
| Transport Information: | UN 1224 3/PG 3 |
| PSA: | 26.30000 |
| LogP: | 2.27230 |
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Specification
The delta-Nonalactone, with the CAS registry number 3301-94-8, is also known as 5-Hydroxynonanoic acid lactone. Its EINECS number is 221-974-5. This chemical's molecular formula is C9H16O2 and molecular weight is 156.22. What's more, its systematic name is 6-Butyltetrahydro-2H-pyran-2-one. It is stable at common pressure and temperature, and it should be sealed and stored in a ventilated and dry place. Moreover, it should be protected from light. It is flammable, so you should keep it away from sources of ignition - No smoking.
Physical properties of delta-Nonalactone are: (1)ACD/LogP: 1.959; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.96; (4)ACD/LogD (pH 7.4): 1.96; (5)ACD/BCF (pH 5.5): 18.16; (6)ACD/BCF (pH 7.4): 18.16; (7)ACD/KOC (pH 5.5): 277.29; (8)ACD/KOC (pH 7.4): 277.29; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.44; (14)Molar Refractivity: 43.387 cm3; (15)Molar Volume: 164.58 cm3; (16)Polarizability: 17.2×10-24cm3; (17)Surface Tension: 29.75 dyne/cm; (18)Density: 0.949 g/cm3; (19)Flash Point: 99.09 °C; (20)Enthalpy of Vaporization: 49.071 kJ/mol; (21)Boiling Point: 253.326 °C at 760 mmHg; (22)Vapour Pressure: 0.018 mmHg at 25°C.
Preparation of delta-Nonalactone: this chemical can be prepared by 2-butyl-cyclopentanone at the temperature of 50 - 70 °C. This reaction will need reagents MoOBr3, H2O2, AcOH, Ac2O with the reaction time of 6 hours. The yield is about 78%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1OC(CCCC)CCC1
(2)Std. InChI: InChI=1S/C9H16O2/c1-2-3-5-8-6-4-7-9(10)11-8/h8H,2-7H2,1H3
(3)Std. InChIKey: PXRBWNLUQYZAAX-UHFFFAOYSA-N