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| CAS No.: | 4864-61-3 |
|---|---|
| Name: | 3-OCTYL ACETATE |
| Article Data: | 19 |
| Molecular Structure: | |
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| Formula: | C10H20O2 |
| Molecular Weight: | 172.268 |
| Synonyms: | 3-Octanol,acetate (7CI,8CI,9CI);FEMA 3583;1-Ethylhexyl acetate;3-Acetoxyoctane;3-Octyl acetate;Oct-3-yl ethanoate; |
| EINECS: | 225-471-1 |
| Density: | 0.872 g/cm3 |
| Melting Point: | -65.75°C (estimate) |
| Boiling Point: | 191 °C at 760 mmHg |
| Flash Point: | 71.4 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/38 |
| Safety: | 26-36/37 |
| PSA: | 26.30000 |
| LogP: | 2.90840 |
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Specification
The CAS register number of 3-Octanol, 3-acetate is 4864-61-3. It also can be called as 3-Octyl acetate and the systematic name about this chemical is octan-3-yl acetate. The molecular formula about this chemical is C10H20O2 and the molecular weight is 172.26. It belongs to the following product categories which include Alphabetical Listings; Flavors and Fragrances; O-P and so on.
Physical properties about 3-Octanol, 3-acetate are: (1)ACD/LogP: 3.71; (2)ACD/LogD (pH 5.5): 3.71; (3)ACD/LogD (pH 7.4): 3.71; (4)ACD/BCF (pH 5.5): 390.38; (5)ACD/BCF (pH 7.4): 390.38; (6)ACD/KOC (pH 5.5): 2492.26; (7)ACD/KOC (pH 7.4): 2492.26; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 7; (10)Polar Surface Area: 26.3 Å2; (11)Index of Refraction: 1.421; (12)Molar Refractivity: 50.11 cm3; (13)Molar Volume: 197.4 cm3; (14)Polarizability: 19.86x10-24cm3; (15)Surface Tension: 27.4 dyne/cm; (16)Density: 0.872 g/cm3; (17)Flash Point: 71.4 °C; (18)Enthalpy of Vaporization: 42.72 kJ/mol; (19)Boiling Point: 191 °C at 760 mmHg; (20)Vapour Pressure: 0.526 mmHg at 25 °C.
Preparation: this chemical can be prepared by bromoethane and 1,1-hexanediol diacetate. This reaction is a kind of substitution. This reaction will need reagent of magnesium and solvent of tetrahydrofuran. This reaction needs ultrasound irradiation. The reaction time is 3 hours with reaction temperature of 20 °C. The yield is about 70%.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes and skin. It may cause inflammation to the skin or other mucous membranes. If you want to use it, wear suitable protective clothing and gloves. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. It is stable under normal temperature and pressure. If you want to store it, you should keep the container tightly sealed in dry, cool places.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(CCCCC)CC)C
(2)InChI: InChI=1/C10H20O2/c1-4-6-7-8-10(5-2)12-9(3)11/h10H,4-8H2,1-3H3
(3)InChIKey: STZUZYMKSMSTOU-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C10H20O2/c1-4-6-7-8-10(5-2)12-9(3)11/h10H,4-8H2,1-3H3
(5)Std. InChIKey: STZUZYMKSMSTOU-UHFFFAOYSA-N