CAS 540-88-5|tert-butyl acetate|tert-Butyl acetate|tert-butyl acetate|Acetic acid tert-butyl ester|乙酸叔丁酯|tert-BUTYL ACETATE|t-BUTYLACETATE|acetic acid <i>tert</i>-butyl ester<i>t</i>-butyl acet...

基本信息

化学结构

分子式

C₆H₁₂O₂

分子量

116.15828

精确质量

116.08372962

电荷

InChI

InChI=1S/C6H12O2/c1-5(7)8-6(2,3)4/h1-4H3

InChIKey

WMOVHXAZOJBABW-UHFFFAOYSA-N

Canonic Smiles

CC(=O)OC(C)(C)C

Isomeric Smiles

CC(=O)OC(C)(C)C

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

0.97650796

LogD (pH = 7.4)

0.97650796

Log P

0.97650796

摩尔折射率

31.2184

极化性

12.552849

极化表面积

26.3

可自由旋转的化学键

里宾斯基五规则

true

数据来源

名称和标识

IUPAC传统名

tert-butyl acetate

别名

tert-Butyl acetateAcetic acid tert-butyl ester乙酸叔丁酯tert-BUTYL ACETATEt-BUTYLACETATEacetic acid tert-butyl estert-butyl acetateTBAc

IUPAC标准名

tert-butyl acetate

名称和标识

数据登录号

CAS号

EC号

Chemspider ID

维基百科标题

PubChem CID

Beilstein号

MDL号

默克索引号

PubChem SID

1620912142486933324892097

数据登录号

化合物性质

分子相关蛋白质

暂无数据

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分子图谱

暂无数据

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描述信息

MP Biomedicals

02150536

Reagent to convert N-protected amino acids into t-butyl esters that are resistant to ammonolysis, hydrolysis, and hydrogenolysis.

05211677

MP Biomedicals Rare Chemical collection

Wikipedia

Tert-Butyl_acetate

Sigma Aldrich

B88209

包装
5, 100, 500 mL in glass bottle

45880

Other Notes
用于合成叔丁酯的试剂1,2

描述信息

参考文献

PubChem文献

数据源提供

• For lithiation with LDA and addition to acetone in quantitative yield, see: J. Am. Chem. Soc., 95, 3050 (1973). Coupling of the lithio-derivative with esters gives high yields of t-butyl 3-oxoalkanoates: Synthesis, 45 (1985).

• Amino acids can be protected as their t-butyl esters, without prior N-protection, in the presence of perchloric acid in 1,4-dioxane: Liebigs Ann. Chem., 646, 134 (1961); or tosic acid and excess sulfuric acid: Org. Prep. Proced. Int., 18, 13 (1986). See Appendix 6. Mild transesterification of, e.g. methyl esters to the t-butyl analogues in the presence of catalytic KO-t-Bu has been reported: J. Org. Chem., 62, 8240 (1997).

参考文献

生物活性

PubChem BioAssay

生物活性