Ethyl 1-methyl-2-oxocyclopentane-1-carboxylate

HCID 227353CAS 5453-88-3

기본 정보

표준 SMILES: CCOC(=O)C1(C)CCCC1=O
InChIKey: UIZCVGDHOSROCR-UHFFFAOYSA-N
분자식: C9H14O3
평균 분자량: 170.21 g/mol
단동위원소 질량: 170.09429431

이름 및 식별자

우선 이름: Ethyl 1-methyl-2-oxocyclopentane-1-carboxylate
IUPAC: ethyl 1-methyl-2-oxocyclopentane-1-carboxylate
영어명: Ethyl1-methyl-2-oxocyclopentanecarboxylate
분자식: C9H14O3
분자량: 170.21

이름 및 동의어

ethyl 1-methyl-2-oxocyclopentane-1-carboxylateRefChem:593344831-311-75453-88-3Ethyl 1-methyl-2-oxocyclopentanecarboxylateETHYL1-METHYL-2-OXOCYCLOPENTANECARBOXYLATEMFCD04367126Cyclopentanecarboxylic acid, 1-methyl-2-oxo-, ethyl ester1-methyl-2-oxo-cyclopentanecarboxylic acid ethyl esterethyl1-methyl-2-oxocyclopentane-1-carboxylateLoxoprofen Impurity N7SCHEMBL4812312

이름 더 보기

177227Loxoprofen Impurity 53

DTXSID202808422-methyl-2-carbethoxycyclopentanoneFAA45388NSC18906NSC-189062-methyl- 2-carbethoxy-cyclopentanoneAKOS016380094NS-01387

데이터베이스 식별자

CAS: 5453-88-3
PubChem CID: 227353
DTXSID: DTXSID20280842
EC Number: 831-311-7
Nikkaji: J497.355K

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 210

물리화학적 성질

끓는 점: 94.5 °C · 94.5 °C(Press: 8 Torr)
밀도: 1.044 g/cm3 · 1.0440 g/cm3
저장 조건: Store at room temperature
InChI: InChI=1S/C9H14O3/c1-3-12-8(11)9(2)6-4-5-7(9)10/h3-6H2,1-2H3
InChIKey: UIZCVGDHOSROCR-UHFFFAOYSA-N
SMILES: C1(C)(C(OCC)=O)CCCC1=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.