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| CAS No.: | 123-95-5 |
|---|---|
| Name: | n-Butyl stearate |
| Article Data: | 28 |
| Molecular Structure: | |
|
|
|
| Formula: | C22H44O2 |
| Molecular Weight: | 340.59 |
| Synonyms: | Stearicacid, butyl ester (6CI,8CI);Apex 4;Butyl octadecanoate;Crodamol BS;Emerest 2325;Emerest 2326;Exceparl BS;Groco 5810;Kemester5510;Kessco BS-COS;Kessco BSC;Kesscoflex BS;NJLUB BS;NSC4820;Nikkol BS;Polycizer 332;Starfol BS 100;Tegester Butyl Stearate;Uniflex BYS-Code C;Wickenol 122;Witcizer 200;Witcizer 201;n-Butyl octadecanoate;n-Butyl stearate;SINOCHEM BST;Butyl Stearate; |
| EINECS: | 204-666-5 |
| Density: | 0.861 g/cm3 |
| Melting Point: | 18-23 °C |
| Boiling Point: | 388.9 °C at 760 mmHg |
| Flash Point: | 193.5 °C |
| Appearance: | low melting solid or liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 26.30000 |
| LogP: | 7.59120 |
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| Conditions | Yield |
|---|---|
| With C12H25InN2O2S2 for 19h; Reagent/catalyst; Reflux; | 100% |
| With C13H27BiN2O2S2 for 19h; Reagent/catalyst; Reflux; | 100% |
| With Zn4(OCOCF3)6O In di-isopropyl ether for 24h; Heating; | 92% |
| Conditions | Yield |
|---|---|
| With nano sulfated-TiO2 In neat (no solvent) at 80℃; under 760.051 Torr; for 1.5h; | 98% |
| With alumina sulfuric acid at 110℃; for 1.5h; | 95% |
| With 3H(1+)*O40SiW12(4-)*C21H22O3PS(1+) Reflux; Dean-Stark; | 90.8% |
| Conditions | Yield |
|---|---|
| With triethylamine In dichloromethane at 0 - 4℃; for 2h; | 0.85% |
| Conditions | Yield |
|---|---|
| at 100℃; |
| Conditions | Yield |
|---|---|
| In hexane at 39℃; for 24h; lipase from Pseudomonas fluorescens; | 98.8 % Spectr. |
| Conditions | Yield |
|---|---|
| With benzene |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 86 percent / silica chloride / 10 h / Heating 2: 89 percent / silica chloride / 11 h / Heating View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 85 percent / Amberlyst 15 / Heating 2: 98.8 percent Spectr. / hexane / 24 h / 39 °C / lipase from Pseudomonas fluorescens View Scheme |
- 57-11-4
stearic acid
A
- 123-95-5
n-butyl stearate
B
- 5143-87-3, 14536-11-9, 22602-12-6
titanium(IV) stearate
C
- 71-36-3
butan-1-ol
| Conditions | Yield |
|---|---|
| With water; magnesium stearate at 100℃; |
| Conditions | Yield |
|---|---|
| With induced mycelium-bound lipase from Aspergillus niger MYA 135 In hexane; acetone at 37℃; for 1h; Reagent/catalyst; Enzymatic reaction; |
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Consensus Reports
Specification
The Butyl stearate, with the cas number 123-95-5, is also called butyl octadecanoate. And it's system names are (1)Butyl stearate ; (2)Octadecanoic acid, butyl ester ; (3)Stearic acid, butyl ester . It belongs to the following product categories: industrial/Fine Chemicals. It should be stored around -20°C as well as in a cool, dry, well-ventilated area away from incompatible substances.
Physical properties about Butyl stearate are: (1)ACD/LogP: 10.27 ; (2)# of Rule of 5 Violations: 1 ; (3)ACD/LogD (pH 5.5): 10.27 ; (4)ACD/LogD (pH 7.4): 10.27 ; (5)ACD/KOC (pH 5.5): 9232486 ; (6)ACD/KOC (pH 7.4): 9232486 ; (7)#H bond acceptors: 2 ; (8)#H bond donors: 0 ; (9)#Freely Rotating Bonds: 20 ; (10)Polar Surface Area: 26.3Å2 ; (11)Index of Refraction: 1.447 ; (12)Molar Refractivity: 105.74 cm3 ; (13)Molar Volume: 395.1 cm3 ; (14)Polarizability: 41.92 ×10-24cm3 ; (15)Surface Tension: 30.9 dyne/cm ; (16)Density: 0.861 g/cm3 ; (17)Flash Point: 193.5 °C ; (18)Enthalpy of Vaporization: 63.81 kJ/mol ; (19)Boiling Point: 388.9 °C at 760 mmHg ; (20)Vapour Pressure: 2.97E-06 mmHg at 25°C
When you are using Butyl stearate, please be cautious about it as the following: It is quite irritating to eyes, respiratory system and skin. Before you are using, please wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
Uses of Butyl stearate: Butyl stearate is used as food packaging material and lubricant for processing resin. Beside, it can be used as reactant in many reaction, for instance, it can react with methanol to produce octadecanoic acid methyl ester accroding to the following chemical reaction formula:
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You can still convert the following datas into molecular structure :
(1) SMILES: O=C(OCCCC)CCCCCCCCCCCCCCCCC
(2) InChI:InChI=1/C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h3-21H2,1-2H3
Toxic information of Butyl stearate can be showed as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | intraperitoneal | > 32gm/kg (32000mg/kg) | "Practical Toxicology of Plastics," Lefaux, R., Cleveland, OH, Chemical Rubber Co., 1968Vol. -, Pg. 323, 1968. | |
| rat | LD50 | oral | 32gm/kg (32000mg/kg) | International Polymer Science and Technology. Vol. 3, Pg. 93, 1976. | |
| rat | LD50 | subcutaneous | > 32gm/kg (32000mg/kg) | "Practical Toxicology of Plastics," Lefaux, R., Cleveland, OH, Chemical Rubber Co., 1968Vol. -, Pg. 323, 1968. |