Trimethylpyruvic acid (HCID 13150)

概要

3,3-dimethyl-2-oxobutanoic acid is a 2-oxo monocarboxylic acid that is 3,3-dimethylbutyric acid substituted by an oxo group at position 2. It is functionally related to a 3,3-dimethylbutyric acid.

名称と識別子

優先名称: Trimethylpyruvic acid
IUPAC: 3,3-dimethyl-2-oxobutanoic acid
現地名: 2-オキソ-3,3-ジメチルブタン酸
英語名: 3,3-Dimethyl-2-oxobutyric acid
分子式: C6H10O3
分子量: 130.14

名称と別名

3,3-Dimethyl-2-oxobutyric acid3,3-Dimethyl-2-oxobutanoic acidTRIMETHYLPYRUVIC ACIDButanoic acid, 3,3-dimethyl-2-oxo-Pyruvic acid, trimethyl-Glyoxylic acid, tert-butyl-DTXSID9027314UNII-29CL615CLHButyric acid, 3,3-dimethyl-2-oxo-NSC-1664829CL615CLH2-oxo-3,3-dimethylbutyric acid

名称をさらに表示

2-オキソ-3,3-ジメチル酪酸3,3-ジメチル-2-オキソ酪酸2-オキソ-3,3-ジメチルブタン酸3,3-ジメチル-2-オキソブタン酸トリメチルピルビン酸ca.60%aq.soln.TriMethyl pyruvateRARECHEM AL BO 2323tert-butylglyoxylicacidTrimethylpyruvic acid（TPMA)3,3-dimethyl-2-oxobutyricacid

HSDB 5757trimethylpyroracemic acidEINECS 212-418-2NSC 16648AI3-11509DTXCID2073142-oxo-3,3-dimethylbutanoic acidCHEBI:180663

データベース識別子

CAS: 815-17-8
PubChem CID: 13150
DTXSID: DTXSID9027314
ChEMBL: CHEMBL3182620
ChEBI: CHEBI:180663
UNII: 29CL615CLH
EC Number: 212-418-2
Nikkaji: J193.202K

物性

構造計算による物性

XLogP: 1.1
極性表面積: 54.4 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: 2
重原子数: 9
形式電荷: 0
複雑度: 141

実験および物理化学的性質

Chemical ClassesOther Classes -> Organic Acids

Physical DescriptionCrystalline solid; [MSDSonline]

物理化学的性質

融点: 90.5 °C · 90.5°C
沸点: 80 °C · 80 °C / 15mmHg
比重(密度): 1.06 · 1.06
屈折率: 1.427 · 1.4270-1.4320
闪点: 13 °C · 13 °C
貯蔵温度: Inert atmosphere,Room Temperature
水溶解度: Soluble in water
外見: powder to lump to clear liquid
酸解離定数(Pka): 2.65 · 2.65±0.54(Predicted)
色: White or Colorless to Almost white or Almost colorless
InChI: InChI=1S/C6H10O3/c1-6(2,3)4(7)5(8)9/h1-3H3,(H,8,9)
InChIKey: IAWVHZJZHDSEOC-UHFFFAOYSA-N
SMILES: C(O)(=O)C(=O)C(C)(C)C
CAS データベース: 815 · 815-17-8(CAS DataBase Reference)
NISTの化学物質情報: 3 · Butanoic acid, 3,3-dimethyl-2-oxo-(815-17-8)
EPAの化学物質情報: 3 · 3,3-Dimethyl-2-oxobutyric acid (815-17-8)

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 6% (3 of 50) of reports.

Danger

H314 (94%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 7 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory InformationStatus: Cease Manufacture Update: 07-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22695

Hazards SummaryA corrosive substance that can cause injury to the skin, eyes, and respiratory tract; Inhalation may cause chemical pneumonitis; [MSDSonline]

Hazard Classes and CategoriesSkin Corr. 1B (94%)

毒性情報

Adverse EffectsDermatotoxin - Skin burns.

安全データ

wgk: WGK 3
tsca: TSCA listed
ridadr: 3261
hs_code: 2918300090
risk_code: 36/37/38-34
化審法: (2)-1503
消防法: 危-4-3-III
hazard_code: C
safety_code: 26-37/39-45-36/37/39
hazard_class: 8
packing_group: III
Hazard Classifications: Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials
有毒物質データの: 815-17-8(Hazardous Substances Data)

化学と産業

用途と製造

General Manufacturing InformationButanoic acid, 3,3-dimethyl-2-oxo-: ACTIVE

応用分野

使用3,3-Dimethyl-2-oxobutyric acid was used as an inhibitor in a study for tuberculosis,as it was analyzed for its binding affinity to pantothenate synthetase (PS), an essential metabolic enzyme in the pantothenate biosynthetic.

上流・下流製品情報

上流原料

下流製品

3-thio-4-amino-6-t-butyl-1，2，4-triazine-5-one ピバルアルデヒド D-tert-ロイシン 2-アダマンタノンアセトアルデヒドシクロヘキサノン [ビス(tert-ブチルカルボニルオキシ)ヨード]ベンゼン 4-アミノ-3-メルカプト-6-tert-ブチル-1,2,4-トリアジン-5(4H)-オン

サプライヤー50 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

INTATRADE GmbH+49 3493/605464 · [email protected]

张家港博迈化学有限公司15601563028

Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]

北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]

2-オキソ-3,3-ジメチルブタン酸

基本情報

概要