3-Oxocyclopentanecarboxylic acid

HCID 227798CAS 98-78-2

기본 정보

표준 SMILES: O=C1CCC(C(=O)O)C1
InChIKey: RDSNBKRWKBMPOP-UHFFFAOYSA-N
분자식: C6H8O3
평균 분자량: 128.13 g/mol
단동위원소 질량: 128.04734412

개요

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.

이름 및 식별자

우선 이름: 3-Oxocyclopentanecarboxylic acid
IUPAC: 3-oxocyclopentane-1-carboxylic acid
영어명: 3-Oxocyclopentanecarboxylic acid
분자식: C6H8O3
분자량: 128.13

이름 및 동의어

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-

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: -0.4
극성 표면적: 54.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 150

물리화학적 성질

녹는점: 59 · 59-62 °C (lit.)
끓는 점: 150 °C/1.5mmHg · 150°C/1.5mmHg(lit.)
밀도: 1.314 · 1.314±0.06 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 4.62 · 4.62±0.20(Predicted)
색상: 흰색에서 거의 흰색
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

화학적 성질

White powder

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (12.5%)

안전 데이터

wgk: 3
HS 번호: 29183000
risk_code: 36/37/38
safety_code: 26-36/37/39-37/39
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도3-Oxo-1-cyclopentanecarboxylic acid is a useful chemical reagent.

일반 설명3-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.