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| CAS No.: | 1034-01-1 |
|---|---|
| Name: | Octyl gallate |
| Molecular Structure: | |
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|
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| Formula: | C15H22O5 |
| Molecular Weight: | 282.337 |
| Synonyms: | Gallicacid, octyl ester (6CI,8CI);E 311;NSC 97419;Octyl 3,4,5-trihydroxybenzoate;Progallin O;Stabilizer GA 8;n-Octyl gallate;octyl 3,4,5-trihydroxybenzoate;benzoic acid, 3,4,5-trihydroxy-, octyl ester; |
| EINECS: | 213-853-0 |
| Density: | 1.185 g/cm3 |
| Melting Point: | 101-104 °C(lit.) |
| Boiling Point: | 482.9 °C at 760 mmHg |
| Flash Point: | 177.1 °C |
| Solubility: | 20mg/L(29.99 oC) |
| Appearance: | white granular |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-43 |
| Safety: | 24-37 |
| PSA: | 86.99000 |
| LogP: | 3.32070 |
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| Conditions | Yield |
|---|---|
| With sulfuric acid at 100℃; for 0.833333h; Microwave irradiation; | 96% |
| With dicyclohexyl-carbodiimide In tetrahydrofuran for 20h; | 89% |
| With dicyclohexyl-carbodiimide In tetrahydrofuran for 20h; | 89% |
| Conditions | Yield |
|---|---|
| With tris(pentafluorophenyl)borate In toluene Reflux; | 94.1% |
| Conditions | Yield |
|---|---|
| With tris(pentafluorophenyl)borate In toluene Solvent; Reflux; | 93.9% |
| Conditions | Yield |
|---|---|
| With tris(pentafluorophenyl)borate In chlorobenzene Reflux; | 91.9% |
| Conditions | Yield |
|---|---|
| With tris(pentafluorophenyl)borate In 5,5-dimethyl-1,3-cyclohexadiene Reflux; | 90.1% |
| Conditions | Yield |
|---|---|
| With tris(pentafluorophenyl)borate In 5,5-dimethyl-1,3-cyclohexadiene Reflux; | 89.9% |
- 1034-01-1
Octyl gallate
| Conditions | Yield |
|---|---|
| With palladium on activated charcoal; ethanol Hydrogenation; |
| Conditions | Yield |
|---|---|
| With sulfuric acid |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: thionyl chloride / 1 h / 35 - 65 °C 2: tris(pentafluorophenyl)borate / 5,5-dimethyl-1,3-cyclohexadiene / Reflux View Scheme | |
| Multi-step reaction with 2 steps 1: thionyl chloride / 1 h / 35 - 65 °C 2: tris(pentafluorophenyl)borate / chlorobenzene / Reflux View Scheme | |
| Multi-step reaction with 2 steps 1: thionyl chloride / 1 h / 35 - 65 °C 2: tris(pentafluorophenyl)borate / toluene / Reflux View Scheme | |
| Multi-step reaction with 2 steps 1: thionyl chloride / 1 h / 35 °C / Reflux; Large scale 2: tris(pentafluorophenyl)borate / toluene / Reflux View Scheme |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
The Octyl gallate, with the CAS registry number 1034-01-1 and EINECS registry number 213-853-0, has the systematic name of octyl 3,4,5-trihydroxybenzoate. It is the ester of octanol and gallic acid, and the molecular formula is C15H22O5. It belongs to the product category of Aromatic Esters, and should be stored at 0-6°C.
The physical properties of Octyl gallate are as following: (1)ACD/LogP: 5.26; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.25; (4)ACD/LogD (pH 7.4): 5.12; (5)ACD/BCF (pH 5.5): 5790.56; (6)ACD/BCF (pH 7.4): 4224.56; (7)ACD/KOC (pH 5.5): 17153.89; (8)ACD/KOC (pH 7.4): 12514.79; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 53.99 Å2; (13)Index of Refraction: 1.552; (14)Molar Refractivity: 76.1 cm3; (15)Molar Volume: 238.1 cm3; (16)Polarizability: 30.16×10-24cm3; (17)Surface Tension: 50.7 dyne/cm; (18)Density: 1.185 g/cm3; (19)Flash Point: 177.1 °C; (20)Enthalpy of Vaporization: 77.63 kJ/mol; (21)Boiling Point: 482.9 °C at 760 mmHg; (22)Vapour Pressure: 6E-10 mmHg at 25°C.
Preparation and uses of Octyl gallate: It can be synthesized by the esterification of octanol and ellagic acid. And it is usually used as food additive, antioxidant and preservative.
You should be cautious while dealing with this chemical. It is harmful if swallowed, and may cause sensitization by skin contact. Therefore, you had better take the following instructions: Avoid contact with skin, and wear suitable gloves.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCCCCCC)c1cc(O)c(O)c(O)c1
(2)InChI: InChI=1/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
(3)InChIKey: NRPKURNSADTHLJ-UHFFFAOYAL
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| pig | LD50 | oral | > 6gm/kg (6000mg/kg) | KIDNEY, URETER, AND BLADDER: "CHANGES IN TUBULES (INCLUDING ACUTE RENAL FAILURE, ACUTE TUBULAR NECROSIS)" KIDNEY, URETER, AND BLADDER: OTHER CHANGES | Voeding. Vol. 16, Pg. 683, 1955. |
| rat | LD50 | intraperitoneal | 60mg/kg (60mg/kg) | FAO Nutrition Meetings Report Series. Vol. 38A, Pg. 22, 1965. | |
| rat | LD50 | oral | 1960mg/kg (1960mg/kg) | FAO Nutrition Meetings Report Series. Vol. 53A, Pg. 183, 1974. |