Cyclohexanecarboxylic acid, 2-oxo-, methyl ester

HCID 170489CAS 41302-34-5

기본 정보

표준 SMILES: COC(=O)C1CCCCC1=O
InChIKey: JEENWEAPRWGXSG-UHFFFAOYSA-N
분자식: C8H12O3
평균 분자량: 156.18 g/mol
단동위원소 질량: 156.07864424

이름 및 식별자

우선 이름: Cyclohexanecarboxylic acid, 2-oxo-, methyl ester
IUPAC: methyl 2-oxocyclohexane-1-carboxylate
영어명: Methyl 2-oxocyclohexanecarboxylate
분자식: C8H12O3
분자량: 156.18

이름 및 동의어

41302-34-5Cyclohexanecarboxylic acid, 2-oxo-, methyl ester2-Oxocyclohexanecarboxylic acid, methyl esterEINECS 255-306-9DTXSID20884687RefChem:129566DTXCID601024116Methyl 2-oxocyclohexanecarboxylatemethyl 2-oxocyclohexane-1-carboxylate2-Methoxycarbonylcyclohexanone2-CarbomethoxycyclohexanoneMFCD00077699

이름 더 보기

AKOS 3502-METHOXYCARBONYLCYCLOHEXANONMethyl 2-cyclohexanonecarboxylateMethyl 2-oxocyclohexylcarboxylateMethyl 2-oxo--1-cyclohexanecarboxylateMethyl 2-oxocyclohexanecarboxylate,90%

Methyl 2-Oxo-1-cyclohexanecarboxylateMethyl cyclohexanone-2-carboxylateSCHEMBL3171ghl.PD_Mitscher_leg0.1102-OXO-CYCLOHEXANECARBOXYLIC ACID METHYL ESTER2-methoxylcarbonyl cyclohexanoneMethyl2-oxocyclohexanecarboxylatemethyl-2-oxocyclohexanecarboxylate

데이터베이스 식별자

CAS: 41302-34-5
PubChem CID: 170489
DTXSID: DTXSID20884687
EC Number: 255-306-9
Nikkaji: J320.046I

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 174

물리화학적 성질

끓는 점: 50 °C/0.2 · 50 °C/0.2 mmHg (lit.)
밀도: 1.1 g/mL · 1.10 g/mL at 20 °C (lit.)
굴절률: 20 · n20/D 1.483
인화점: 85 °C · 85 °C
저장 조건: -20 °C · Inert atmosphere,Store in freezer, under -20°C
물리적 상태: 액체
산도 계수 (pKa): 12.04 · 12.04±0.20(Predicted)
색상: 무색투명~미황색
BRN: 510258 · 510258
InChI: InChI=1S/C8H12O3/c1-11-8(10)6-4-2-3-5-7(6)9/h6H,2-5H2,1H3
InChIKey: JEENWEAPRWGXSG-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)CCCCC1=O
LogP: 0.29 · 0.290 (est)
EPA: 2 · Cyclohexanecarboxylic acid, 2-oxo-, methyl ester (41302-34-5)

화학적 성질

clear colorless to slightly yellow liquid

안전 및 규제

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: NA 1993 / PGIII
HS 번호: 29183000
safety_code: 23-24/25
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

General Manufacturing InformationCyclohexanecarboxylic acid, 2-oxo-, methyl ester: INACTIVE

응용 분야

용도Methyl 2-Oxocyclohexanecarboxylate is a novel intermediate for the preparation of TRPA1 antagonists for treatment of pain and other TRPA1-associated diseases.