메틸3-부테노에이트

Methyl 3-butenoate

HCID 77314CAS 3724-55-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: C=CCC(=O)OC
InChIKey: GITITJADGZYSRL-UHFFFAOYSA-N
분자식: C5H8O2
평균 분자량: 100.12 g/mol
단동위원소 질량: 100.0524295

이름 및 식별자

우선 이름: Methyl 3-butenoate
IUPAC: methyl but-3-enoate
현지명: 메틸3-부테노에이트
영어명: Methyl 3-butenoate
분자식: C5H8O2
분자량: 100.12

이름 및 동의어

Methyl 3-butenoateMethyl But-3-enoate3724-55-83-Butenoic acid, methyl esterMFCD00082587methyl-3-butenoatemethylbut-3-enoatebut-3-enoic acid methyl esterCH2=CHCH2C(O)OCH3BCP21651EINECS 223-076-9methyl 3-buteneoate

이름 더 보기

메틸3-부테노에이트METHYL VINYLACETATEMethyl 3-butenoate 95%3-butenoicacid,methylesterMethyl but-3-enoate,98% (stabilized with MEHQ)

NSC 250983Methyl 3-butenoate, 95%SCHEMBL183554orb3144092SCHEMBL1076483SCHEMBL1464172SCHEMBL3661363SCHEMBL8699795

데이터베이스 식별자

CAS: 3724-55-8
PubChem CID: 77314
DTXSID: DTXSID5063150
EC Number: 223-076-9
Nikkaji: J191.424C

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 7
형식 전하: 0
복잡도: 76.1

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Esters, Other

SpringerMaterials PropertiesChemical shift

Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]

물리화학적 성질

녹는점: -78.42 °C · -78.42°C (estimate)
끓는 점: 112 °C · 112 °C (lit.)
밀도: 0.939 g/mL · 0.939 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.409(lit.)
인화점: 60 °F · 60 °F
저장 조건: 2 · Storage temp. 2-8°C
물리적 상태: liquid
BRN: 1741732 · 1741732
InChI: InChI=1S/C5H8O2/c1-3-4-5(6)7-2/h3H,1,4H2,2H3
InChIKey: GITITJADGZYSRL-UHFFFAOYSA-N
SMILES: C(OC)(=O)CC=C
LogP: 0.839 · 0.839 (est)
NIST: 3 · Methyl 3-butenoate(3724-55-8)
EPA: 3 · 3-Butenoic acid, methyl ester (3724-55-8)

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory InformationChemical: 3-Butenoic acid, methyl ester

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesFlam. Liq. 2 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: UN 3272 3/PG 2
risk_code: 11
hazard_code: F
safety_code: 16
포장분류: II
위험 등급: 3.1
기존화학 물질: KE-04102
Hazard Classifications: Flam. Liq. 2
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

용도 및 제조

General Manufacturing Information3-Butenoic acid, methyl ester: INACTIVE

응용 분야 · 2건

용도Methyl 3-butenoate may be employed for the synthesis of dipeptide olefin isosteres using intermolecular olefin cross-metathesis.

일반 설명Methyl 3-butenoate is an olefin ester. It is reported to undergo Iron carbonyl-promoted isomerization to afford α, β-unsaturated esters. It is one of the reaction products formed during flash vacuum thermolysis of ()-cocaine. The H2 and CH4 chemical ionization mass spectra of methyl 3-butenoate has been reported.