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| CAS No.: | 7756-96-9 |
|---|---|
| Name: | BUTYL ANTHRANILATE |
| Article Data: | 18 |
| Molecular Structure: | |
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|
|
| Formula: | C11H15NO2 |
| Molecular Weight: | 193.246 |
| Synonyms: | Anthranilicacid, butyl ester (6CI,7CI,8CI);2-Aminobenzoic acid butyl ester;Butylanthranilate;Butyl o-aminobenzoate;NSC 406509; |
| EINECS: | 231-816-7 |
| Density: | 1.078 g/cm3 |
| Melting Point: | <0 °C |
| Boiling Point: | 297.1 °C at 760 mmHg |
| Flash Point: | 153.2 °C |
| Solubility: | Insoluble in water |
| Appearance: | dark brown liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 26 |
| Transport Information: | DG1527000 |
| PSA: | 52.32000 |
| LogP: | 2.80690 |
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| Conditions | Yield |
|---|---|
| for 1h; | 99.4% |
| Conditions | Yield |
|---|---|
| With sodium hydroxide at 85℃; | 78% |
| With sodium hydride In mineral oil for 2h; Reflux; Inert atmosphere; | 56% |
| With sodium Heating; | 40.3% |
| Conditions | Yield |
|---|---|
| With dmap; ethyl 2-cyanoacetate at 20℃; for 5h; chemoselective reaction; | 70% |
| Conditions | Yield |
|---|---|
| With caesium carbonate at 100℃; for 16h; Inert atmosphere; Schlenk technique; | 48% |
| Conditions | Yield |
|---|---|
| With thionyl chloride for 2h; Heating; | 39% |
| With sulfuric acid Reflux; | 29.13% |
| With phosphate buffer; Porcine Pancreas Lipase In hexane; chloroform for 72h; pH=7.0; | 4.5% |
| Stage #1: anthranilic acid; butan-1-ol With sulfuric acid for 2h; Reflux; Stage #2: With ammonium hydroxide In water | |
| With dmap; dicyclohexyl-carbodiimide In dichloromethane at 20℃; |
| Conditions | Yield |
|---|---|
| With hydrogenchloride |
- 7756-96-9
n-butyl anthranilate
| Conditions | Yield |
|---|---|
| With copper In 1-methyl-pyrrolidin-2-one at 80℃; for 12h; Inert atmosphere; | 97% |
- 7756-96-9
n-butyl anthranilate
- 693-13-0
diisopropyl-carbodiimide
- 14333-75-6
3-isopropyl-2-(isopropylamino)quinazolin-4(3H)-one
| Conditions | Yield |
|---|---|
| With tris(bis(trimethylsilyl)amido)lanthanum(III) In neat (no solvent) at 100℃; for 12h; Schlenk technique; Inert atmosphere; | 93% |
- 7756-96-9
n-butyl anthranilate
- 1415326-10-1
n-butyl 2-azidobenzoate
| Conditions | Yield |
|---|---|
| Stage #1: n-butyl anthranilate With hydrogenchloride; sodium nitrite In water at 0 - 5℃; for 0.666667h; Stage #2: With sodium azide In water for 0.5h; | 75% |
| Stage #1: n-butyl anthranilate With hydrogenchloride; sodium nitrite In water; acetone at 0℃; Stage #2: With sodium azide; sodium acetate In water; acetone at 5℃; |
- 18698-97-0
ortho-bromophenylacetic acid
- 7756-96-9
n-butyl anthranilate
- 1345540-38-6
n-butyl 2-(2-(2-bromophenyl)acetamido)benzoate
| Conditions | Yield |
|---|---|
| With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 24h; | 74% |
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Specification
The IUPAC name of Benzoic acid, 2-amino-, butyl ester is butyl 2-aminobenzoate. With the CAS registry number 7756-96-9, it is also named as Butyl anthranilate. The product's categories are A-B; Alphabetical Listings; Flavors and Fragrances. It is dark brown liquid which is insoluble in water. And it will hydrolyze under high and low pH conditions. In addition, this chemical is probably combustible, stable and sensitive to air and light. Furthermore, this chemical should be avoided direct sunshine.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.63; (4)ACD/LogD (pH 7.4): 3.63; (5)ACD/BCF (pH 5.5): 339.5; (6)ACD/BCF (pH 7.4): 339.51; (7)ACD/KOC (pH 5.5): 2255.19; (8)ACD/KOC (pH 7.4): 2255.22; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.539; (13)Molar Refractivity: 56.16 cm3; (14)Molar Volume: 179.1 cm3; (15)Polarizability: 22.26×10-24 cm3; (16)Surface Tension: 42.4 dyne/cm; (17)Enthalpy of Vaporization: 53.69 kJ/mol; (18)Vapour Pressure: 0.00138 mmHg at 25°C; (19)Rotatable Bond Count: 5; (20)Tautomer Count: 4; (21)Exact Mass: 193.110279; (22)MonoIsotopic Mass: 193.110279; (23)Topological Polar Surface Area: 52.3; (24)Heavy Atom Count: 14; (25)Complexity: 182.
Preparation of Benzoic acid, 2-amino-, butyl ester: It can be obtained by 2-amino-benzoic acid and butan-1-ol. This reaction needs reagent porcine pancreas lipase and aq. phosphate buffer and solvent CHCl3 and hexane at PH of 7.0. The reaction time is 72 hours. The yield is 4.5%.
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Uses of Benzoic acid, 2-amino-, butyl ester: Microscale Can be used in jasmine, orange blossom, grape, longan, etc. And it can react with phosphorochloridous acid dibutyl ester to get dibutyl [o-(butoxycarbonyl)phenyl]phosphoramidite. This reaction needs reagent triethylamine and solvent acetonitrile at ambient temperature. The reaction time is 2 hours. The yield is 71 %.
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When you are using this chemical, please be cautious about it as the following:
It is not only harmful if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
1. Smiles: c1(C(OCCCC)=O)c(cccc1)N
2. InChI: InChI=1/C11H15NO2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7H,2-3,8,12H2,1H3
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LD50 | skin | > 5gm/kg (5000mg/kg) | Food and Cosmetics Toxicology. Vol. 13, Pg. 727, 1975. | |
| rat | LD50 | oral | > 5gm/kg (5000mg/kg) | Food and Cosmetics Toxicology. Vol. 13, Pg. 727, 1975. |