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| CAS No.: | 2035-99-6 |
|---|---|
| Name: | FEMA 2080 |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C13H26O2 |
| Molecular Weight: | 214.348 |
| Synonyms: | Octanoicacid, isopentyl ester (7CI,8CI);Isopentyl alcohol, octanoate (8CI);3-Methylbutyl octanoate;Isoamyl caprylate;Isoamyl octanoate;Isopentyloctanoate; |
| EINECS: | 218-004-8 |
| Density: | 0.867 g/cm3 |
| Melting Point: | -34.8°C (estimate) |
| Boiling Point: | 248.9 ºC at 760 mmHg |
| Flash Point: | 104.7 ºC |
| Solubility: | Soluble in water |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 26.30000 |
| LogP: | 3.93620 |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
The Isoamyl octanoate, with its CAS registry number 2035-99-6, has the IUPAC name of 3-methylbutyl octanoate. For being a kind of colorless liquid with fruit odour, this chemical is slightly soluble in propylene glycol, soluble in ethanol while insoluble in glycerol or water. When comes to its usage, it is often applied in the application of food spices, and it could also be used in the preparation of a variety of fruit flavor, such as the flavor for rum, brandy and other liquor.
The physical properties of this chemical are as below: (1)ACD/LogP: 5.31; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.31; (4)ACD/LogD (pH 7.4): 5.31; (5)ACD/BCF (pH 5.5): 6352.86; (6)ACD/BCF (pH 7.4): 6352.86; (7)ACD/KOC (pH 5.5): 18355.1; (8)ACD/KOC (pH 7.4): 18355.1; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 26.3; (13)Index of Refraction: 1.431; (14)Molar Refractivity: 64 cm3; (15)Molar Volume: 246.9 cm3; (16)Polarizability: 25.37×10-24 cm3; (17)Surface Tension: 28.6 dyne/cm; (18)Density: 0.867 g/cm3; (19)Flash Point: 104.7 °C; (20)Enthalpy of Vaporization: 48.61 kJ/mol; (21)Boiling Point: 248.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0236 mmHg at 25°C; (23)Exact Mass: 214.19328; (24)MonoIsotopic Mass: 214.19328; (25)Topological Polar Surface Area: 26.3; (26)Heavy Atom Count: 15; (27)Complexity: 153.
When you are dealing with this chemical, you should be careful. This chemical is irritating to eyes, respiratory system and skin and man then cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing. And if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CCCCCCCC(=O)OCCC(C)C
(2)InChI: InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3
(3)InChIKey: XKWSWANXMRXDES-UHFFFAOYSA-N
Below are the toxicity information of this chemical:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LD50 | skin | > 5gm/kg (5000mg/kg) | Food and Cosmetics Toxicology. Vol. 17, Pg. 827, 1979. | |
| rat | LD50 | oral | > 5gm/kg (5000mg/kg) | Food and Cosmetics Toxicology. Vol. 17, Pg. 827, 1979. |