2,4-ジオキソ-5,5-ジメチルヘキサン酸エチル

Ethyl 5,5-dimethyl-2,4-dioxohexanoate

HCID 83403CAS 13395-36-3

部分構造検索類似構造を探す

基本情報

標準SMILES: CCOC(=O)C(=O)CC(=O)C(C)(C)C
InChIKey: NIMKIMUBJFWPTD-UHFFFAOYSA-N
分子式: C10H16O4
平均分子量: 200.23 g/mol
単同位体質量: 200.10485899

名称と識別子

優先名称: Ethyl 5,5-dimethyl-2,4-dioxohexanoate
IUPAC: ethyl 5,5-dimethyl-2,4-dioxohexanoate
現地名: 2,4-ジオキソ-5,5-ジメチルヘキサン酸エチル
英語名: Ethyl trimethylacetopyruvate
分子式: C10H16O4
分子量: 200.23

名称と別名

Ethyl 5,5-dimethyl-2,4-dioxohexanoate13395-36-3Hexanoic acid, 5,5-dimethyl-2,4-dioxo-, ethyl esterEINECS 236-478-4DTXSID80158432RefChem:595523DTXCID8080923236-478-4Ethyl trimethylacetopyruvateMFCD000523195,5-Dimethyl-2,4-dioxo-hexanoic acid ethyl esterethyl pivaloylpyruvate

名称をさらに表示

3-ピバロイルピルビン酸エチル2,4-ジオキソ-5,5-ジメチルヘキサン酸エチル5,5-ジメチル-2,4-ジオキソヘキサン酸エチルトリメチルアセトピルビン酸エチルエチル 5,5-ジメチル-2,4-ジオキソヘキサノアート(Z)-ethyl 2-hydroxy-5,5-diMethyl-4-oxohex-2-enoateAKOS MSC-0258-2,4-dioxohexanoateEthyl trimethyacetopyruvate1ETHYL TRIMETHYLACETOPYRUVATEEthyl trimethylacetopyruvate,98%Ethyl trimethyacetopyruvate, 98+%

pivaloylpyruvic acid ethyl esterAKOS000210352DS-16234ethyl 5,5-dimethyl-2,4-dioxo-hexanoateCS-0151905E1326D819075,5-Dimethyl-2,4-dioxohexanoic acid ethyl ester

データベース識別子

CAS: 13395-36-3
PubChem CID: 83403
DTXSID: DTXSID80158432
EC Number: 236-478-4
Nikkaji: J24.745F

物性

構造計算による物性

XLogP: 1.6
極性表面積: 60.4 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: 6
重原子数: 14
形式電荷: 0
複雑度: 247

物理化学的性質

沸点: 64 °C · 64 °C
比重(密度): 1.046 · 1.046±0.06 g/cm3(Predicted)
屈折率: 1.47 · 1.4700
闪点: 68 · 68-70°C/0.5mm
貯蔵温度: 2 · 2-8°C
外見: clear liquid
酸解離定数(Pka): 6.98 · 6.98±0.46(Predicted)
色: Light yellow to Brown
BRN: 510374 · 510374
InChI: InChI=1S/C10H16O4/c1-5-14-9(13)7(11)6-8(12)10(2,3)4/h5-6H2,1-4H3
InChIKey: NIMKIMUBJFWPTD-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(=O)CC(=O)C(C)(C)C
CAS データベース: 13395 · 13395-36-3

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.