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| CAS No.: | 112-14-1 |
|---|---|
| Name: | Acetic acid octyl ester |
| Article Data: | 224 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C10H20O2 |
| Molecular Weight: | 172.268 |
| Synonyms: | Octylalcohol acetate (6CI);1-Acetoxyoctane;1-Octanol acetate;1-Octyl acetate;Acetic acid octanyl ester;Caprylyl acetate;NSC 67348;n-Octylacetate; |
| EINECS: | 203-939-6 |
| Density: | 0.874 g/cm3 |
| Melting Point: | -38.5°C |
| Boiling Point: | 210.3 °C at 760 mmHg |
| Flash Point: | 86.1 °C |
| Solubility: | slightly soluble in water, insoluble in alcohol, ether |
| Appearance: | Clear colourless liquid |
| Hazard Symbols: | N/A |
| Risk Codes: | 36/37/38 |
| Safety: | 24/25 |
| Transport Information: | N/A |
| PSA: | 26.30000 |
| LogP: | 2.91000 |
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The Acetic acid octyl ester, with the CAS registry number 112-14-1, is also known as 1-Octanol acetate. It belongs to the product categories of Food Additives; Flavoring. Its EINECS number is 203-939-6. This chemical's molecular formula is C10H20O2 and molecular weight is 172.26. What's more, its systematic name is octyl acetate. Its classification code is Skin / Eye Irritant. It can be used as solvents of resins and paints, and it can also be used as edible spices. It should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides, acids, base, heat and fire. The workplace should be equipped with corresponding fire equipments. The storage areas shall be equipped with emergency treatment equipments.
Physical properties of Acetic acid octyl ester are: (1)ACD/LogP: 3.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.9; (4)ACD/LogD (pH 7.4): 3.9; (5)ACD/BCF (pH 5.5): 538.64; (6)ACD/BCF (pH 7.4): 538.64; (7)ACD/KOC (pH 5.5): 3138.1; (8)ACD/KOC (pH 7.4): 3138.1; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.422; (14)Molar Refractivity: 50.15 cm3; (15)Molar Volume: 197 cm3; (16)Polarizability: 19.88×10-24cm3; (17)Surface Tension: 28.3 dyne/cm; (18)Density: 0.874 g/cm3; (19)Flash Point: 86.1 °C; (20)Enthalpy of Vaporization: 44.66 kJ/mol; (21)Boiling Point: 210.3 °C at 760 mmHg; (22)Vapour Pressure: 0.194 mmHg at 25°C.
Preparation: this chemical can be prepared by acetic acid anhydride and octan-1-ol at the temperature of 20 °C. This reaction will need reagent N-bromosuccinimide and solvent CH2Cl2 with the reaction time of 6 hours. The yield is about 98%.
Uses of Acetic acid octyl ester: it can be used to produce 2-octyloxy-but-2-ene at the temperature of 25 °C. It will need reagents Zn, TiCl4, TMEDA and solvent tetrahydrofuran with the reaction time of 3 hours. The yield is about 68%.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When using it, you should avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCCCCCC)C
(2)Std. InChI: InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3
(3)Std. InChIKey: YLYBTZIQSIBWLI-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LD50 | skin | > 5gm/kg (5000mg/kg) | Food and Cosmetics Toxicology. Vol. 12, Pg. 815, 1974. | |
| rat | LD50 | oral | 3gm/kg (3000mg/kg) | Food and Cosmetics Toxicology. Vol. 12, Pg. 815, 1974. |
