しゅう酸ジtert-ブチル

Di-tert-butyl oxalate

HCID 69651

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 691-64-5
標準SMILES: CC(C)(C)OC(=O)C(=O)OC(C)(C)C
InChIKey: CIYGMWIAXRMHQS-UHFFFAOYSA-N
分子式: C10H18O4
平均分子量: 202.25 g/mol
単同位体質量: 202.12050905

名称と識別子

優先名称: Di-tert-butyl oxalate
IUPAC: ditert-butyl oxalate
現地名: しゅう酸ジtert-ブチル
英語名: Di-tert-butyl oxalate
分子式: C10H18O4
分子量: 202.25

名称と別名

Di-tert-butyl oxalate691-64-5EINECS 211-723-8DTXSID202191571,2-Bis(1,1-dimethylethyl) ethanedioateRefChem:586110DTXCID40141648211-723-8di-tert-butyloxalateditert-butyl oxalateoxalic acid di-tert-butyl esterdi-t-butyl oxalate

名称をさらに表示

しゅう酸ビス(1,1-ジメチルエチル)しゅう酸ジtert-ブチルしゅう酸ジ-tert-ブチルジ-TERT-ブチルオキサラートジ-tert-ブチルオキサラートitert-butyloxalatedi-tert-butylacidesterDi-tert-butyl oxalate 99%Di-tert-butyl oxalate, 97%

MFCD00008806Ethanedioic acid, bis(1,1-dimethylethyl) esterBis(1,1-dimethylethyl) oxalateEthanedioic acid, 1,2-bis(1,1-dimethylethyl) esterGDT3TXT9FWOxalic acid bis(1,1-dimethylethyl) esterditert-butyl ethanedioateDi-tert-butyl ethanedioate

データベース識別子

CAS: 691-64-5
PubChem CID: 69651
DTXSID: DTXSID20219157
UNII: GDT3TXT9FW
EC Number: 211-723-8
Nikkaji: J206.005A

物性

構造計算による物性

XLogP: 2.4
極性表面積: 52.6 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 5
重原子数: 14
形式電荷: 0
複雑度: 203

物理化学的性質

融点: 69 · 69-72 °C (lit.)
沸点: 229 °C · 229 °C
比重(密度): 1.007 · 1.007±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
BRN: 1774415 · 1774415
InChI: 1S/C10H18O4/c1-9(2,3)13-7(11)8(12)14-10(4,5)6/h1-6H3
InChIKey: CIYGMWIAXRMHQS-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)C(=O)OC(C)(C)C

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.