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| CAS No.: | 1083-41-6 |
|---|---|
| Name: | BUTYL GALLATE |
| Molecular Structure: | |
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| Formula: | C11H14O5 |
| Molecular Weight: | 226.229 |
| Synonyms: | Gallicacid, butyl ester (6CI,7CI,8CI);Butyl 3,4,5-trihydroxybenzoate;Butyl gallate;NSC 33956;Progallin butyl; |
| EINECS: | 214-107-7 |
| Density: | 1.314 g/cm3 |
| Melting Point: | 144°C |
| Boiling Point: | 452.7 °C at 760 mmHg |
| Flash Point: | 179 °C |
| PSA: | 86.99000 |
| LogP: | 1.76030 |
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Specification
The Butyl 3,4,5-trihydroxybenzoate with the cas number 1083-41-6 is also called Benzoic acid,3,4,5-trihydroxy-, butyl ester. Its EINECS registry number is 214-107-7. The molecular formula is C11H14O5. This chemical belongs to the following product categories: (1)Pharmaceutical Intermediates; (2)Aromatic Esters.
The properties of the chemical are: (1)ACD/LogP: 3.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.13; (4)ACD/LogD (pH 7.4): 2.99; (5)ACD/BCF (pH 5.5): 140.41; (6)ACD/BCF (pH 7.4): 102.05; (7)ACD/KOC (pH 5.5): 1197.06; (8)ACD/KOC (pH 7.4): 870.08; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 53.99 Å2; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 57.56 cm3; (15)Molar Volume: 172.1 cm3; (16)Polarizability: 22.82×10-24cm3; (17)Surface Tension: 58.7 dyne/cm; (18)Enthalpy of Vaporization: 73.93 kJ/mol; (19)Vapour Pressure: 8.22×10-9 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCC)c1cc(O)c(O)c(O)c1
(2)InChI: InChI=1/C11H14O5/c1-2-3-4-16-11(15)7-5-8(12)10(14)9(13)6-7/h5-6,12-14H,2-4H2,1H3
(3)InChIKey: XOPOEBVTQYAOSV-UHFFFAOYAT
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 860mg/kg (860mg/kg) | "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 669, 1986. |