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| CAS No.: | 24424-99-5 |
|---|---|
| Name: | Di-tert-butyl dicarbonate |
| Molecular Structure: | |
|
|
|
| Formula: | C10H18O5 |
| Molecular Weight: | 218.25 |
| Synonyms: | tert-Butoxycarbonyl anhydride;Bis(tert-butoxycarbonyl)oxide;Pyrocarbonic acid di-tert-butyl ester;Boc Anhydride;tert-butoxycarbonyl tert-butyl carbonate;Di(tert-butyl) carbonate;Dicarbonic acid, bis(1,1-dimethylethyl) ester;tert-Butyl dicarbonate;BOC-acidanhydride;Di-tert-butyl dicarbonate (Boc Anhydride);Di-tert-butyl dicarbonate(DIBOC);Di-BocDi-t-butyl Dicarbonate;Di-t-butyl pyrocarbonate; |
| EINECS: | 246-240-1 |
| Density: | 1.054 g/cm3 |
| Melting Point: | 22-24 °C |
| Boiling Point: | 235.8 °C at 760 mmHg |
| Flash Point: | 103.7 °C |
| Solubility: | insoluble in water |
| Appearance: | white to off-white microcrystalline powder |
| Hazard Symbols: |
 T,  T+,  F,  F+,  Xi
|
| Risk Codes: | 11-19-26-36/37/38-43-10 |
| Safety: | 16-26-28-36/37-45-7/9-37/39-24-36/37/39-33 |
| Transport Information: | UN 2929 6.1/PG 1 |
| PSA: | 61.83000 |
| LogP: | 2.87320 |
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- 24424-99-5
di-tert-butyl dicarbonate
| Conditions | Yield |
|---|---|
| With palladium 10% on activated carbon; hydrogen In ethanol at 20℃; under 2280.15 Torr; | 99% |
- 865-47-4
potassium tert-butylate
- 4086-73-1
N-octylpyridinium chloride
- 124-63-0
methanesulfonyl chloride
- 24424-99-5
di-tert-butyl dicarbonate
| Conditions | Yield |
|---|---|
| With pyridine; sulfuric acid; sodium hydrogencarbonate In hexane; water | 90% |
| Conditions | Yield |
|---|---|
| With pyridine; sulfuric acid; sodium hydrogencarbonate In hexane; water | 89% |
| In hexane; water | 87% |
| In water; N,N-dimethyl-formamide; toluene | 24% |
- 865-47-4
potassium tert-butylate
- 104-74-5
N-dodecylpyridinium chloride
- 124-63-0
methanesulfonyl chloride
- 24424-99-5
di-tert-butyl dicarbonate
| Conditions | Yield |
|---|---|
| In hexane; water | 89% |
| Conditions | Yield |
|---|---|
| at 0 - 30℃; for 4h; | 88.79% |
- 124-38-9
carbon dioxide
- 24424-99-5
di-tert-butyl dicarbonate
| Conditions | Yield |
|---|---|
| Stage #1: carbon dioxide With pyridine; benzyltrimethylammonium chloride; p-toluenesulfonyl chloride In toluene Stage #2: With sulfuric acid In water for 0.5h; | 85% |
- 4086-73-1
N-octylpyridinium chloride
- 124-63-0
methanesulfonyl chloride
- 865-48-5
sodium t-butanolate
- 24424-99-5
di-tert-butyl dicarbonate
| Conditions | Yield |
|---|---|
| With sulfuric acid; sodium hydrogencarbonate In hexane; water | 83% |
- 104-74-5
N-dodecylpyridinium chloride
- 124-63-0
methanesulfonyl chloride
- 865-48-5
sodium t-butanolate
- 24424-99-5
di-tert-butyl dicarbonate
| Conditions | Yield |
|---|---|
| In hexane; water | 80% |
| Conditions | Yield |
|---|---|
| Stage #1: carbon dioxide; potassium tert-butylate With pyridine; benzyltrimethylammonium chloride; p-toluenesulfonyl chloride In toluene Stage #2: With sulfuric acid In water for 0.5h; | 73% |
- 32315-10-9
bis(trichloromethyl) carbonate
- 75-65-0
tert-butyl alcohol
- 24424-99-5
di-tert-butyl dicarbonate
| Conditions | Yield |
|---|---|
| Stage #1: bis(trichloromethyl) carbonate; tert-butyl alcohol With triethylamine In hexane at -5℃; Stage #2: With sodium hydroxide In hexane; water at 10℃; for 5.33333h; Reagent/catalyst; Temperature; | 72% |
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Specification
1.Introduction of Di-tert-butyl dicarbonate
The IUPAC name of Boc anhydride is tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate. With the CAS registry number 24424-99-5, it is also named as Di-tert-butyl dicarbonate. The product's categories are Amino Acid Derivatives; Starting Raw Materials & Intermediates; Organics; N-Protecting Reagents; Biochemistry; Peptide Synthesis; Protection & Derivatization Reagents (for Synthesis); Protective Reagents (Peptide Synthesis); Reagents for Oligosaccharide Synthesis; Synthetic Organic Chemistry; Boc-Amino Acid Series. Besides, it is white to off-white microcrystalline powder, which should be stored in closed containers in a cool, dry place at 2-8 °C.
2.The properties of Di-tert-butyl dicarbonate
(1)EINECS: 246-240-1; (2)ACD/LogP: 2.88; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 2.88; (5)ACD/LogD (pH 7.4): 2.88; (6)ACD/BCF (pH 5.5): 90.45; (7)ACD/BCF (pH 7.4): 90.45; (8)ACD/KOC (pH 5.5): 874.99; (9)ACD/KOC (pH 7.4): 874.99; (10)#H bond acceptors: 5; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 6; (13)Index of Refraction: 1.431; (14)Molar Refractivity: 53.6 cm3; (15)Molar Volume: 207 cm3; (16)Surface Tension: 31.2 dyne/cm; (17)Density: 1.054 g/cm3; (18)Flash Point: 103.7 °C; (19)Melting Point: 22-24 °C; (20)Enthalpy of Vaporization: 47.26 kJ/mol; (21)Boiling Point: 235.8 °C at 760 mmHg; (22)Vapour Pressure: 0.049 mmHg at 25 °C.
3.Structure descriptors of Di-tert-butyl dicarbonate
(1)SMILES: O=C(OC(=O)OC(C)(C)C)OC(C)(C)C
(2)InChI: InChI=1/C10H18O5/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h1-6H3
(3)InChIKey: DYHSDKLCOJIUFX-UHFFFAOYAG
4.Preparation of Di-tert-butyl dicarbonate
Di-tert-butyl dicarbonate can be prepared from tert-Butanol, Carbon dioxide, Phosgene, using DABCO as a base.
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5.Uses of Di-tert-butyl dicarbonate
The Di-tert-butyl dicarbonate is an intermediate and amino-protecting agent widely used in organic synthesis. It is also used in the Synthesis of 6-acetyl-1,2,3,4-tetrahydropyridine. Simlilarly, it can react with 3-Amino-benzoic acid to get 3-tert-Butoxycarbonylamino-benzoic acid.
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This reaction needs Et3N, H2O and Dioxane at temperature of 20 °C for 24 hours. The yield is 100 %.
6.Safety information of Di-tert-butyl dicarbonate
The Di-tert-butyl dicarbonate is highly flammable that may form explosive peroxides. Please keep away from sources of ignition. It is also very toxic by inhalation, so you should keep container tightly closed in a well-ventilated place. Moreover, it is irritating to eyes, respiratory system and skin. And it may cause sensitization by skin contact. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. Additionally, you should wear suitable protective clothing, gloves and eye/face protection to avoid contact with skin. After contact with skin, please wash immediately with plenty of soap-suds. And please take precautionary measures against static discharges. What's more, in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible).
7. The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mammal (species unspecified) | LD50 | oral | > 5gm/kg (5000mg/kg) | National Technical Information Service. Vol. OTS0538278, | |
| mammal (species unspecified) | LD50 | skin | > 2gm/kg (2000mg/kg) | National Technical Information Service. Vol. OTS0538278, | |
| rat | LC50 | inhalation | 100mg/m3/4H (100mg/m3) | SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE LUNGS, THORAX, OR RESPIRATION: DYSPNEA | National Technical Information Service. Vol. OTS0538278, |
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