Butanoic acid, 2-(ethoxymethylene)-3-oxo-, ethyl ester

HCID 97734CAS 3788-94-1

기본 정보

표준 SMILES: CCOC=C(C(C)=O)C(=O)OCC
InChIKey: FNASCUBBFNCFQO-UHFFFAOYSA-N
분자식: C9H14O4
평균 분자량: 186.2 g/mol
단동위원소 질량: 186.08920893

이름 및 식별자

우선 이름: Butanoic acid, 2-(ethoxymethylene)-3-oxo-, ethyl ester
IUPAC: ethyl 2-(ethoxymethylidene)-3-oxobutanoate

이름 및 동의어

3788-94-1Butanoic acid, 2-(ethoxymethylene)-3-oxo-, ethyl esterRefChem:330711ethyl 2-(ethoxymethylene)-3-oxobutanoateethyl 2-(ethoxymethylene)-3-oxo-butanoateethyl 2-(ethoxymethylidene)-3-oxobutanoate2-(Ethoxymethylene)-3-oxobutanoic acid ethyl esterEthyl 2-Acetyl-3-ethoxyacrylateMFCD067973112-Acetyl-3-ethoxyacrylic Acid Ethyl Esterethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoateButanoic acid, 2-(ethoxymethylene)-3-oxo-, ethyl ester, (2Z)-

이름 더 보기

SCHEMBL1186674FNASCUBBFNCFQO-UHFFFAOYSA-NDTXSID501210782ethyl 2-ethoxymethyleneacetoacetateethyl 2-ethoxymethylene-acetoacetateethyl 2-acetyl-3-ethoxy-2-propenoateAB55626NS00047091

데이터베이스 식별자

CAS: 3788-94-1
PubChem CID: 97734
DTXSID: DTXSID501210782
EC Number: 223-259-3

물성

구조 계산 물성

XLogP: 1
극성 표면적: 52.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 6
무거운 원자 수: 13
형식 전하: 0
복잡도: 218

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (66.7%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.