CAS 54450-84-9 1-(Ethoxycarbonyl)cyclobutane-1-carboxylic acid (HCID 10559105)

기본 정보

CAS: 54450-84-9
표준 SMILES: CCOC(=O)C1(C(=O)O)CCC1
InChIKey: XYHZRSFKDSWLHW-UHFFFAOYSA-N
분자식: C8H12O4
평균 분자량: 172.18 g/mol
단동위원소 질량: 172.07355886

이름 및 식별자

우선 이름: 1-(Ethoxycarbonyl)cyclobutane-1-carboxylic acid
IUPAC: 1-ethoxycarbonylcyclobutane-1-carboxylic acid
현지명: 시클로부탄-1,1-디카르복실산에틸에스테르
영어명: Cyclobutane-1,1-dicarboxylic acid ethyl ester
분자식: C8H12O4
분자량: 172.18

이름 및 동의어

1-(ethoxycarbonyl)cyclobutane-1-carboxylic acidRefChem:427775686-947-654450-84-91-(ethoxycarbonyl)cyclobutanecarboxylic acidCyclobutane-1,1-dicarboxylic acid ethyl ester1-ethoxycarbonylcyclobutane-1-carboxylic AcidMFCD10699115Monoethyl 1,1-cyclobutanedicarboxylate1-(Ethoxycarbonyl)cyclobutanecarboxylicacidDTXSID40441670AB91271

이름 더 보기

시클로부탄-1,1-디카르복실산에틸에스테르Cyclobutane-1,1-dicarboxylic ethyl esteroxycarbonylcyclobutane-1-carboxylic acid1,1-Cyclobutanedicarboxylic acid, 1-ethyl ester

1-ethoxycarbonylcyclobutanecarboxylic acidSY041574F313331-Ethoxycarbonyl cyclobutane-1-carboxylic acid, 95%1,1-Cyclobutanedicarboxylic acid 1-ethyl ester1-ethox1-Ethoxycarbonyl cyclobutane-1-carboxylic acidSCHEMBL1654017

데이터베이스 식별자

CAS: 54450-84-9
PubChem CID: 10559105
DTXSID: DTXSID40441670
EC Number: 686-947-6
Nikkaji: J191.499E

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 63.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 12
형식 전하: 0
복잡도: 205

물리화학적 성질

끓는 점: 228.5 · 228.5-229.5 °C(Press: 765 Torr)
밀도: 1.117 g/mL · 1.117 g/mL at 25 °C
굴절률: 20 · n20/D1.451
인화점: 110 ℃ · >110℃
저장 조건: 2 · Storage temp. 2-8°C
산도 계수 (pKa): 3 · 3.00±0.20(Predicted)
물리적 상태: liquid
InChI: 1S/C8H12O4/c1-2-12-7(11)8(6(9)10)4-3-5-8/h2-5H2,1H3,(H,9,10)
InChIKey: XYHZRSFKDSWLHW-UHFFFAOYSA-N
SMILES: CCOC(=O)C1(CCC1)C(O)=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (95.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.