4-옥소시클로헥산카르복실산

4-Oxocyclohexanecarboxylic acid

HCID 192730

기본 정보

CAS: 874-61-3
표준 SMILES: O=C1CCC(C(=O)O)CC1
InChIKey: OWLXUYGCLDGHJJ-UHFFFAOYSA-N
분자식: C7H10O3
평균 분자량: 142.15 g/mol
단동위원소 질량: 142.06299418

개요

4-oxocyclohexanecarboxylic acid is a 5-oxo monocarboxylic acid that is cyclohexanone in which one of the hydrogens at position 4 is substituted by a carboxylic acid group. It is a member of cyclohexanones and a 5-oxo monocarboxylic acid. It is functionally related to a cyclohexanone and a cyclohexanecarboxylic acid. It is a conjugate acid of a 4-oxocyclohexanecarboxylate.

이름 및 식별자

우선 이름: 4-Oxocyclohexanecarboxylic acid
IUPAC: 4-oxocyclohexane-1-carboxylic acid
현지명: 4-옥소시클로헥산카르복실산
영어명: 4-Oxocyclohexanecarboxylic acid
분자식: C7H10O3
분자량: 142.15

이름 및 동의어

4-Oxocyclohexanecarboxylic acid874-61-34-Ketocyclohexanecarboxylic acidCyclohexanecarboxylic acid, 4-oxo-4-Oxo-chcaCHEBI:1921DTXSID80236325RefChem:100275DTXCID80158816677-204-7MFCD00102035cyclohexanone-4-carboxylic acid

이름 더 보기

4-옥소시클로헥산카르복실산4-oxocyclohexane-1-carboxylic acidAKOS 90408AKOS BB-9760ASINEX-REAG BAS 135169794-Oxocyclohexanecarboxylic4-Ketocyclohexylcarboxylic acid4-OXYCYCLOHEXANE CARBOXYLIC ACID

SCHEMBL61261-cyclohexanone-4-carboxylic acid4-Oxocyclohexanecarboxylic acid, 97%EN300-886244-Carboxycyclohexanone4-oxocyclohexane carboxylic acid4-oxocyclohexanecarboxylicacid4-Oxo-cyclohexanecarboxylic acid

데이터베이스 식별자

CAS: 874-61-3
PubChem CID: 192730
DTXSID: DTXSID80236325
ChEBI: CHEBI:1921
EC Number: 677-204-7
Nikkaji: J2.748.202C

물성

구조 계산 물성

XLogP: -0.1
극성 표면적: 54.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 152

물리화학적 성질

녹는점: 65 · 65-71℃
끓는 점: 210 °C · 210 °C(Press: 25 Torr)
밀도: 1.233 · 1.233±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: DMSO및메탄올에 용해됨
물리적 상태: 고체
산도 계수 (pKa): 4.43 · 4.43±0.20(Predicted)
색상: 회백색
InChI: InChI=1S/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)
InChIKey: OWLXUYGCLDGHJJ-UHFFFAOYSA-N
SMILES: C1(C(O)=O)CCC(=O)CC1

화학적 성질

Off-White Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (83.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (83.3%)

안전 데이터

wgk: 3
HS 번호: 2918300090
risk_code: 22-41
hazard_code: Xi,Xn
safety_code: 26-39
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

상·하류 제품 정보

하류 제품

1-하이드록시-사이클로헥산카르복실산 에틸1,4-디옥사스피로[4.5]데칸-8-카르복실레이트 시클로헥산카르복실산,4-아미노-,메틸에스테르(9CI)4-Oxocyclohexanecarbonyl chloride N-Methoxy-N-methyl-4-oxocyclohexanecarboxamide Ethyl 4-oxocyclohexanecarboxylate

공급사100 곳

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

西安凯美科新材料有限公司13720451009 13720451009 · [email protected]

武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

추가 설명

정의ChEBI: A 5-oxo monocarboxylic acid that is cyclohexanone in which one of the hydrogens at position 4 is substituted by a carboxylic acid group.

화합물 노트

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