基本情報
- 標準SMILES
CC(C)(C)OC(=O)OC(=O)OC(C)(C)C- InChIKey
DYHSDKLCOJIUFX-UHFFFAOYSA-N- 分子式
- C10H18O5
- 平均分子量
- 218.25 g/mol
- 単同位体質量
- 218.11542368
概要
Tert-butoxycarbonyl anhydride is an acyclic carboxylic anhydride. It is functionally related to a dicarbonic acid.
名称と識別子
- 優先名称
- Di-tert-butyl dicarbonate
- IUPAC
- tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
- 現地名
- 二炭酸ジ-tert-ブチル
- 英語名
- Di-tert-butyl dicarbonate
- 分子式
- C10H18O5
- 分子量
- 218.25
名称と別名
名称をさらに表示
データベース識別子
- CAS
24424-99-5- PubChem CID
- 90495
- DTXSID
DTXSID4051904- ChEBI
CHEBI:48500- UNII
- Z10Q236C3G
- EC Number
- 246-240-1
- Nikkaji
- J88.260G
物性
構造計算による物性
- XLogP
- 2.7
- 極性表面積
- 61.8 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 5
- 回転可能結合数
- 6
- 重原子数
- 15
- 形式電荷
- 0
- 複雑度
- 218
実験および物理化学的性質
物理化学的性質
- 融点
- 23 °C · 23 °C (lit.)
- 沸点
- 56 · 56-57 °C/0.5 mmHg (lit.)
- 比重(密度)
- 0.95 g/mL · 0.95 g/mL at 25 °C (lit.)
- 蒸気圧
- 3.85 Pa · 3.85Pa at 25℃
- 屈折率
- 20 · n20/D 1.409(lit.)
- 闪点
- 99 °F · 99 °F
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- Chloroform (Sparingly), Methanol (Slightly)
- 外見
- 低融点結晶性固体
- 色
- 白い
- 比重
- 0.95 · 0.950
- 水溶解度
- デカリン、トルエン、四塩化炭素、テトラヒドロフラン、ジオキサン、アルコール、アセトン、アセトニトリル、ジメチルホルムアミドと混和します。水と混和しない。
- BRN
- 1911173 · 1911173
- 安定性
- Acid Sensitive
- 主な用途
- ペプチド合成
- InChI
- 1S/C10H18O5/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h1-6H3
- InChIKey
- DYHSDKLCOJIUFX-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)OC(=O)OC(C)(C)C
- LogP
- 1.87 at · 1.87 at 25℃
- CAS データベース
- 24424 · 24424-99-5(CAS DataBase Reference)
- EPAの化学物質情報
- Dicarbonic acid, bis(1,1-dimethylethyl) ester (24424-99-5)
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 0.5% (1 of 183) of reports.
Danger
H225 (26.8%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P271, P272, P280, P284, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P332+P317, P333+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 183 reports by companies from 35 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Dicarbonic acid, bis(1,1-dimethylethyl) ester
Status: Active Update: 05-09-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/5501
Di(t-butyl) carbonate: HSNO Approval: HSR004455 Approved with controls
Hazards Summary
Causes dyspnea and weight loss in inhalation lethal-concentration studies of rats; [RTECS] An irritant that may cause serious eye injury; May cause skin sensitization; Highly toxic by inhalation; [Alfa Aesar MSDS] No results in PubMed: 24424-99-5 AND (sensitizer OR sensitization OR allergic OR contact dermatitis)
安全と保護具
Protective Action Criteria (PAC)
0.067 [mg/m3]
0.73 [mg/m3]
4.4 [mg/m3]
毒性情報
安全データ
- F
- 4.4-10-21
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- HT0230000
- ridadr
- UN 2929 6.1/PG 1
- 毒性
- LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 2000 mg/kg
- hs_code
- 29209010
- risk_code
- 11-19-26-36/37/38-43-10-40
- 化審法
- (2)-3415
- 安衛法
- 有機則 第二種有機溶剤等
- 消防法
- 危-4-2-III
- hazard_code
- T+,T,F,Xi,F+
- hazard_note
- Flammable/Irritant/Very Toxic
- safety_code
- 16-26-28-36/37-45-7/9-37/39-24-36/37/39-33
- hazard_class
- 6.1
- packing_group
- I
- 自然発火温度
- 460 °C
- Hazard Classifications
- Acute Tox. 1 InhalationEye Dam. 1Flam. Liq. 3Skin Irrit. 2Skin Sens. 1STOT SE 3
- ストレージクラス
- 3 - Flammable liquids
化学と産業
用途と製造
応用分野
用途2-ピペリドンからの6-アセチル-1,2,3,4-テトラヒドロピリジンの合成は二炭酸ジ-tert-ブチルを用いたBoc保護を経ることによって達成された[5]。最初の反応では、アセトニトリル中、二炭酸ジ-tert-ブチルとDMAPを用いて第二級アミンをBocカルバメートとする。
用途BOC保護アミノ酸合成用。
使用Di-tert-butyl dicarbonate (Boc2O) is a widely used reagent for introducing protecting groups in peptide synthesis. It plays an important role in the preparation of 6-acetyl-1,2,3,4-tetrahydropyridine by reacting with 2-piperidone. It serves as a protecting group used in solid phase peptide synthesis.
一般的な説明Di-tert-butyl dicarbonate (Boc2O) is a reagent mainly used for the introduction of the Boc protecting group to amine functionalities. It is also used as a dehydrating agent in some organic reactions, particularly with carboxylic acids, certain hydroxyl groups, or with primary nitroalkanes.
調製方法
製造方法The preparation of Di-tert-butyl dicarbonate is as follows:To a monoester sodium salt solution were added 2g of N, N-dimethylformamide, 1g of pyridine, 1g of triethylamine,Cooling to -5~0°C, 60g diphosgene was slowly added dropwise within 1.5h dropwise addition was complete, warmed to room temperature (25°C), incubated for 2h, the reaction was allowed to stand after filtration, washing organic solution. Dried with anhydrous magnesium sulfate, the solvent was distilled off at atmospheric pressure to give crude product 65~70g. After cooling and crystallization, 57-60g of di-tert-butyl dicarbonate were obtained in a yield of 60-63%.
純化方法Melt the ester by heating at ~35o, and distil it in a vacuum. If IR and NMR ( 1810m 1765 cm-1 , in CCl4 1.50 singlet) suggest very max impure, then wash with an equal volume of H2O containing citric acid to make the aqueous layer slightly acidic, collect the organic layer and dry it over anhydrous MgSO4 and distil it in a vacuum. [Pope et al. Org Synth 57 45 1977, Keller et al. Org Synth 63 160 1985, Grehn et al. Angew Chem 97 519 1985.] FLAMMABLE.
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
補足説明
定義ChEBI: Di-tert-butyl dicarbonate is an acyclic carboxylic anhydride. It is functionally related to a dicarbonic acid.
関連反応
関連ノート
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