Acetoacetamide (HCID 80077)

概要

Acetoacetamide is a monocarboxylic acid amide of acetoacetic acid. It is functionally related to an acetoacetic acid.

名称と識別子

優先名称: Acetoacetamide
IUPAC: 3-oxobutanamide
現地名: 3-オキソブチルアミド
英語名: Acetoacetamide
分子式: C4H7NO2
分子量: 101.1

名称と別名

Acetoacetamide3-OxobutanamideAcetylacetamideButanamide, 3-oxo-Acetoacetic acid amide3-oxobutyramideDTXSID1040164UNII-6O9U7CFY0TEINECS 227-774-46O9U7CFY0TNSC 632231CHEBI:28515

名称をさらに表示

3-オキソブタンアミドβ-オキソブタンアミドアセチルアセトアミドアセトアセトアミド3-オキソブチルアミドアセトアセタミドアセト酢酸アミドNsc632231Aids134414Aids-134414AcetoacetamidACETIACETAMIDEβ-Oxobutanamide

ACETYLACETAMIDE [EP IMPURITY]NSC-632231.ALPHA.-ACETYLACETAMIDEDTXCID9020164EC 227-774-4ACESULFAME POTASSIUM IMPURITY A [EP IMPURITY]ACETYLACETAMIDE (EP IMPURITY)ACESULFAME POTASSIUM IMPURITY A (EP IMPURITY)

データベース識別子

CAS: 5977-14-0
PubChem CID: 80077
DTXSID: DTXSID1040164
ChEMBL: CHEMBL1984636
ChEBI: CHEBI:28515
UNII: 6O9U7CFY0T
EC Number: 227-774-4
Nikkaji: J26.750C

物性

構造計算による物性

XLogP: -1
極性表面積: 60.2 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 7
形式電荷: 0
複雑度: 97.9

実験および物理化学的性質

LipidsFatty Acyls [FA] -> Fatty amides [FA08] -> Primary amides [FA0801]

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

物理化学的性質

融点: 53 · 53-56 °C(lit.)
沸点: 271 · 271.0±23.0 °C(Predicted)
比重(密度): 1.093 · 1.093±0.06 g/cm3(Predicted)
蒸気圧: 0.93 Pa · 0.93Pa at 20℃
闪点: 230 °F · >230 °F
貯蔵温度: Refrigerator
溶解性: 1 g/10mL · 水：可溶1g/10mL 無色透明
酸解離定数(Pka): 12.38 · 12.38±0.46(Predicted)
外見: 結晶性粉末
色: 白色～黄色
水溶解度: 1000 g/L · 1000g/L at 20℃
BRN: 1560550 · 1560550
InChI: 1S/C4H7NO2/c1-3(6)2-4(5)7/h2H2,1H3,(H2,5,7)
InChIKey: GCPWJFKTWGFEHH-UHFFFAOYSA-N
SMILES: CC(=O)CC(N)=O
LogP: -1.4 at · -1.4 at 23℃
CAS データベース: 5977 · 5977-14-0(CAS DataBase Reference)
EPAの化学物質情報: 3 · Butanamide, 3-oxo- (5977-14-0)

化学的性質

化学的特性White to yellowish crystals

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 100% (169 of 169) of all reports.

Not Classified

Aggregated GHS information provided per 169 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 2 件

Chemical: Butanamide, 3-oxo-

Status: Active Update: 08-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/25282

Hazard Classes and CategoriesNot Classified

安全データ

wgk: 1
tsca: TSCA listed
rtecs: EJ3667188
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

General Manufacturing InformationButanamide, 3-oxo-: ACTIVE

応用分野

使用Acetoacetamide is used as intermediate for different organic syntheses, mainly organic dyestuffs. Product Data Sheet

一般的な説明Acetoacetamide is a degradation product of acesulfame-K, sweetener. Acetoacetamide undergoes alkaline hydrolysis to form salt of acetoacetic acid.

調製方法 · 1 件

純化方法Recrystallise the amide from CHCl3, or Me2CO/pet ether. It also crystallises from pyridine with 4mols of solvent. It is slightly soluble in H2O, EtOH and AcOH but is insoluble in Et2O. The phenylhydrazone has m 128o. [Kato Chem Pharm Bull Jpn 15 921 923 1967, Claisen & Meyer Chem Ber 35 583 1902, Beilstein 3 H 659, 3 I 231, 3 III 1204, 3 IV 1545.]