3-オキソシクロペンタンカルボン酸

3-Oxocyclopentanecarboxylic acid

HCID 227798CAS 98-78-2

基本情報

標準SMILES: O=C1CCC(C(=O)O)C1
InChIKey: RDSNBKRWKBMPOP-UHFFFAOYSA-N
分子式: C6H8O3
平均分子量: 128.13 g/mol
単同位体質量: 128.04734412

概要

3-oxocyclopentanecarboxylic acid is an alicyclic ketone that is oxocyclopentanone substituted at position 3 by a carboxy group. It is a 4-oxo monocarboxylic acid and an alicyclic ketone. It is a conjugate acid of a 3-oxocyclopentanecarboxylate.

名称と識別子

優先名称: 3-Oxocyclopentanecarboxylic acid
IUPAC: 3-oxocyclopentane-1-carboxylic acid
現地名: 3-オキソシクロペンタンカルボン酸
英語名: 3-Oxocyclopentanecarboxylic acid
分子式: C6H8O3
分子量: 128.13

名称と別名

3-Oxocyclopentanecarboxylic acid98-78-2cyclopentanone-3-carboxylic acid3-ketocyclopentanecarboxylic acidCHEBI:71213DTXSID90281043RefChem:95238DTXCID502321973-oxocyclopentane-1-carboxylic acid3-oxo-cyclopentane-carboxylic acid3-Oxo-1-cyclopentanecarboxylic acidCyclopentanecarboxylic acid, 3-oxo-

名称をさらに表示

3-オキソシクロペンタンカルボン酸3-オキソ-1-シクロペンタンカルボン酸3-Oxocyclopentanecar1-Carboxy-3-oxocyclopentane3-Oxocyclopentanecarboxyl...3-OxocyclopentanecarboxylicAcid>Cyclopentanecarboxylicacid, 3-oxo-3-Oxocyclopentanecarboxylic acid?New

MFCD013201733-Oxo cyclopentane 1-carboxylic acid3-CARBOXYCYCLOPENTANONENSC-19869NSC19869(S)-3-Oxo-cyclopentanecarboxylic acid3-oxo-cyclopentanecarboxylic acid(1R)-3-Oxocyclopentanecarboxylic acid

データベース識別子

CAS: 98-78-2
PubChem CID: 227798
DTXSID: DTXSID90281043
ChEMBL: CHEMBL5853348
ChEBI: CHEBI:71213
UNII: XPB4E2AGY5
EC Number: 692-136-8
Nikkaji: J993.213E

物性

構造計算による物性

XLogP: -0.4
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: 1
重原子数: 9
形式電荷: 0
複雑度: 150

物理化学的性質

融点: 59 · 59-62 °C (lit.)
沸点: 150 °C/1.5mmHg · 150°C/1.5mmHg(lit.)
比重(密度): 1.314 · 1.314±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 4.62 · 4.62±0.20(Predicted)
色: White to Almost white
InChI: InChI=1S/C6H8O3/c7-5-2-1-4(3-5)6(8)9/h4H,1-3H2,(H,8,9)
InChIKey: RDSNBKRWKBMPOP-UHFFFAOYSA-N
SMILES: C1(C(O)=O)CCC(=O)C1
CAS データベース: 98 · 98-78-2(CAS DataBase Reference)

化学的性質

化学的特性White powder

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 87.5% (28 of 32) of all reports.

Warning

H315 (12.5%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 32 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (12.5%)

安全データ

wgk: 3
hs_code: 29183000
risk_code: 36/37/38
safety_code: 26-36/37/39-37/39
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用3-Oxo-1-cyclopentanecarboxylic acid is a useful chemical reagent.

一般的な説明3-Oxo-1-cyclopentanecarboxylic acid , also known as 3-oxocyclopentanecarboxylic acid, is a keto acid derivative. It undergoes Curtius rearrangement with diphenyl phosphoryl azide and triethylamine in tert-butanol to form the corresponding boc-protected 1-(3-oxo)urea derivative.