3-(Tert-butoxy)-3-oxopropanoic acid (HCID 545853)

名称と識別子

優先名称: 3-(Tert-butoxy)-3-oxopropanoic acid
IUPAC: 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
現地名: マロン酸モノ-tert-ブチル
英語名: 3-tert-Butoxy-3-oxopropanoic acid
分子式: C7H12O4
分子量: 160.17

名称と別名

mono-tert-Butyl malonate3-(tert-Butoxy)-3-oxopropanoic acidRefChem:496181628-204-03-tert-Butoxy-3-oxopropanoic acid40052-13-9Malonic acid mono-tert-butyl ester3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acidTERT-BUTYL HYDROGEN MALONATEMFCD00191886mono-t-butyl malonate2-(tert-butoxycarbonyl)acetic acid

名称をさらに表示

マロン酸モノtブチルマロン酸モノ-tert-ブチルマロン酸水素 tert-ブチル3-TERT-ブチルトキシ-3-オキソプロパン酸TERT-BUTYL MALONATEPropanedioic acid, 1-(1,1-diMethylethyl) esterMonobutyl malonate3-tert-Butoxy-3-oxopMono-tert-butylMalonate>3-tert-Butoxy-3-oxopropanoicMono-tert-butyl Malonate, 95+%

Propanedioic acid, mono(1,1-dimethylethyl) ester3-tert-butoxy-3-oxo-propanoic acidHT64N8NUD9SCHEMBL52738SCHEMBL6443564malonic acid mono t-butyl estermono-tert-Butyl malonate, 95%3-tert-Butoxy-3-oxopropanoicacid

データベース識別子

CAS: 40052-13-9
PubChem CID: 545853
DTXSID: DTXSID10338003
UNII: HT64N8NUD9
EC Number: 628-204-0
Nikkaji: J1.251.601K

物性

構造計算による物性

XLogP: 0.8
極性表面積: 63.6 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 11
形式電荷: 0
複雑度: 166

物理化学的性質

融点: 19 · 19-20 °C (lit.)
沸点: 90 °C/2 · 90 °C/2 mmHg (lit.)
比重(密度): 1.04 g/mL · 1.04 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.426(lit.)
闪点: 195 °F · 195 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: エタノールに可溶。
外見: 液体
酸解離定数(Pka): 2.92 · 2.92±0.32(Predicted)
色: 無色透明
BRN: 1765457 · 1765457
InChI: InChI=1S/C7H12O4/c1-7(2,3)11-6(10)4-5(8)9/h4H2,1-3H3,(H,8,9)
InChIKey: NGGGZUAEOKRHMA-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)CC(O)=O
CAS データベース: 40052 · 40052-13-9(CAS DataBase Reference)

化学的性質

化学的特性Clear light yellow liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H314 (82.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (17.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (15.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H330 (82.7%): Fatal if inhaled [Danger Acute toxicity, inhalation]；H335 (15.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P271, P280, P284, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P320, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 52 reports by companies from 5 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.

危険有害性情報

Regulatory InformationStatus: Active Update: 03-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23773

Hazard Classes and CategoriesSkin Corr. 1B (82.7%)；Skin Irrit. 2 (17.3%)；Eye Irrit. 2 (15.4%)；Acute Tox. 2 (82.7%)；STOT SE 3 (15.4%)

法規制情報

Regulatory InformationStatus: Active Update: 03-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23773

安全データ

wgk: 3
ridadr: UN 2922 8/PG 3
hs_code: 29171900
risk_code: 26-34
消防法: 危-4-3-III
hazard_code: T
safety_code: 26-27-36/37/39-45
hazard_class: 8, 6.1
packing_group: Ⅲ
Hazard Classifications: Acute Tox. 2 InhalationSkin Corr. 1B
ストレージクラス: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

化学と産業

応用分野 · 2 件

使用tert-Butyl hydrogen malonate may be used in the preparation of dendritic precursor to asymmetric methanofullerenes, hapten-3,6-(O,S-dimethylthiophosphoramido)-6-oxohexanoic acid, hapten-4,3-(O,S-dimethylthiophosphoramido)-3-oxopropanoic acid.

一般的な説明Mono-tert-Butyl malonates is an ester. It is reported to be an aminoacylase inhibitor. Preparation of mono-tert-Butyl malonates has been described.