2-Cyano-3-methyl-but-2-enoic acid ethyl ester

HCID 136573

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 759-58-0
표준 SMILES: CCOC(=O)C(C#N)=C(C)C
InChIKey: PZMDAADKKAXROL-UHFFFAOYSA-N
분자식: C8H11NO2
평균 분자량: 153.18 g/mol
단동위원소 질량: 153.07897859

이름 및 식별자

우선 이름: 2-Cyano-3-methyl-but-2-enoic acid ethyl ester
IUPAC: ethyl 2-cyano-3-methylbut-2-enoate
영어명: Ethyl 2-cyano-3-methylcrotonate
분자식: C8H11NO2
분자량: 153.18

이름 및 동의어

2-Cyano-3-methyl-but-2-enoic acid ethyl esterRefChem:470632625-950-9759-58-0ethyl 2-cyano-3-methylbut-2-enoateEthyl 2-cyano-3-methylcrotonateEthyl 2-cyano-3-methyl-2-butenoate2-Butenoic acid, 2-cyano-3-methyl-, ethyl esterEthyl isopropylidene(cyano)acetateMFCD00009135Crotonic acid, 2-cyano-3-methyl-, ethyl esterethyl isopropylidenecyanoacetate

이름 더 보기

Ethyl 2-cyano-3-methylbutanoateTIMTEC-BB SBB007715Ethyl 2-cyano-3-methyl-2-butanoateEthyl 2-cyano-3-methyl-2-butenoate,98%Ethyl 2-cyano-3-methyl-2-butenoate,97%2-cyano-3-methylcrotonic acid ethyl ester

NSC-1074NSC-11260NSC-127868UYK6XD7QF42-cyano-3-methyl-2-butenoic acid ethyl esterethylisopropylidenecyanoacetateSCHEMBL1261327DTXSID20226821

데이터베이스 식별자

CAS: 759-58-0
PubChem CID: 136573
DTXSID: DTXSID20226821
UNII: UYK6XD7QF4
EC Number: 625-950-9
Nikkaji: J100.077B

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 50.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 11
형식 전하: 0
복잡도: 228

물리화학적 성질

녹는점: 20 ℃ · ca 20℃
끓는 점: 98 · 98-99 °C/1 mmHg (lit.)
밀도: 1.014 g/mL · 1.014 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.464(lit.)
인화점: 224 °F · 224 °F
BRN: 507839 · 507839
InChI: 1S/C8H11NO2/c1-4-11-8(10)7(5-9)6(2)3/h4H2,1-3H3
InChIKey: PZMDAADKKAXROL-UHFFFAOYSA-N
SMILES: CCOC(=O)\C(C#N)=C(\C)C

화학적 성질

clear colorless to slightly yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
ridadr: 3276
HS 번호: 29269095
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-37/39
포장분류: III
위험 등급: 6.1
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

일반 설명Ethyl 2-cyano-3-methyl-2-butenoate, a highly activated acceptor, undergoes the phospha-Michael reaction upon trituration of the reagents at room temperature.