CAS 13211-32-0 2-(Tert-butoxy)acetic acid (HCID 2760998)

基本情報

CAS: 13211-32-0
標準SMILES: CC(C)(C)OCC(=O)O
InChIKey: HQLILHPGWSURBT-UHFFFAOYSA-N
分子式: C6H12O3
平均分子量: 132.16 g/mol
単同位体質量: 132.07864424

名称と識別子

優先名称: 2-(Tert-butoxy)acetic acid
IUPAC: 2-[(2-methylpropan-2-yl)oxy]acetic acid
英語名: TERT-BUTOXY ACETIC ACID
分子式: C6H12O3
分子量: 132.16

名称と別名

2-(tert-butoxy)acetic acidRefChem:462302674-324-113211-32-0tert-Butoxy acetic acidtert-butoxyacetic acid2-tert-butoxyacetic acid2-[(2-methylpropan-2-yl)oxy]acetic AcidMFCD03452738Acetic acid, 2-(1,1-dimethylethoxy)-o-tert-butyl-glycollic acidAcetic acid, (1,1-dimethylethoxy)-

名称をさらに表示

2-tert-Butoxyacetic2-(tert-Butoxy)aceticaci2-(1,1-Dimethylethoxy)acetic acidAcetic acid,2-(1,1-dimethylethoxy)-

SCHEMBL431399(1,1-Dimethylethoxy)acetic acidCCG-352166PS-3095(tert-Butoxy)ethanoic acid(tert-Butoxy)acetic acid2-Tertiary-butoxyacetic acidt-butoxyacetic acid

データベース識別子

CAS: 13211-32-0
PubChem CID: 2760998
DTXSID: DTXSID20375469
EC Number: 674-324-1
Nikkaji: J1.429.756A

物性

構造計算による物性

XLogP: 0.7
極性表面積: 46.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 9
形式電荷: 0
複雑度: 101

物理化学的性質

融点: -5 °C · -5 °C
沸点: 104 · 104-106 °C(Press: 12 Torr)
比重(密度): 1.027 · 1.027±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: solid
酸解離定数(Pka): 3.55 · 3.55±0.10(Predicted)
色: Light yellow part liquid/part
InChI: InChI=1S/C6H12O3/c1-6(2,3)9-4-5(7)8/h4H2,1-3H3,(H,7,8)
InChIKey: HQLILHPGWSURBT-UHFFFAOYSA-N
SMILES: C(O)(=O)COC(C)(C)C
CAS データベース: 13211 · 13211-32-0(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.