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| CAS No.: | 705-86-2 |
|---|---|
| Name: | 5-Decanolide |
| Molecular Structure: | |
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| Formula: | C10H18O2 |
| Molecular Weight: | 170.252 |
| Synonyms: | Capricacid, d-hydroxy-, lactone (4CI);Decanoic acid, 5-hydroxy-, d-lactone (6CI);(RS)-d-Decalactone;5-Hydroxydecanoic acid d-lactone;5-Pentyl-5-pentanolide;6-Pentyltetrahydro-2H-pyran-2-one;Dihydrojasmin lactone;d-Amyl-d-valerolactone;d-Amylvalerolactone;d-Decalactone;d-Pentyl-d-valerolactone; |
| EINECS: | 211-889-1 |
| Density: | 0.94 g/cm3 |
| Melting Point: | -27 °C(lit.) |
| Boiling Point: | 267.228 °C at 760 mmHg |
| Flash Point: | 106.059 °C |
| Solubility: | Soluble in water (4 mg/ml at 28°C), alcohols, and propylene glycol. |
| Appearance: | clear colorless to light yellow oily liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 24/25-37/39-26 |
| PSA: | 26.30000 |
| LogP: | 2.66240 |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
The 5-Decanolide, with the CAS registry number 705-86-2, is also known as 6-Pentyltetrahydro-2H-pyran-2-one. It belongs to the product categories of C-D; Alphabetical Listings; C-D Flavors and Fragrances; Certified Natural Products; Flavors and Fragrances. Its EINECS registry number is 211-889-1. This chemical's molecular formula is C10H18O2 and molecular weight is 170.25. What's more, its IUPAC name is called 6-Pentyloxan-2-one. It should be stored in a cool, dry and well-ventilated place.
Physical properties about 5-Decanolide are: (1)ACD/LogP: 2.469; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.47; (4)ACD/LogD (pH 7.4): 2.47; (5)ACD/BCF (pH 5.5): 44.30; (6)ACD/BCF (pH 7.4): 44.30; (7)ACD/KOC (pH 5.5): 524.92; (8)ACD/KOC (pH 7.4): 524.92; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.443; (14)Molar Refractivity: 48.02 cm3; (15)Molar Volume: 181.087 cm3; (16)Polarizability: 19.037×10-24cm3; (17)Surface Tension: 30.183 dyne/cm; (18)Density: 0.94 g/cm3; (19)Flash Point: 106.059 °C; (20)Enthalpy of Vaporization: 50.524 kJ/mol; (21)Boiling Point: 267.228 °C at 760 mmHg; (22)Vapour Pressure: 0.0080 mmHg at 25 °C.
Preparation of 5-Decanolide: this chemical can be prepared by decane-1,5-diol. This reaction needs reagents RuO2*2H2O, NaCl and solvents CCl4, H2O. The yield is 79 %.
Uses of 5-Decanolide: (1) it can be used for soft drinks, ice cream, candy, milk, milk products, biscuits, spices and baked goods; (2) it is used to produce other chemicals. For example, it can react with naphthalene-1,8-diamine to get 1-(Perimidin-2-yl)nonan-4-ol. The reaction needs temperature of 200-230 °C and reaction time is 2 hours. The yield is 76 %.
When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. Therefore, you should wear suitable gloves, eye/face protection and avoid contacting with skin and eyes. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C1OC(CCCCC)CCC1
(2) InChI: InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3
(3) InChIKey: GHBSPIPJMLAMEP-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD | oral | > 4300mg/kg (4300mg/kg) | National Technical Information Service. Vol. AD-A053-896, |