3-ブテン酸メチル

Methyl 3-butenoate

HCID 77314CAS 3724-55-8

部分構造検索類似構造を探す

基本情報

標準SMILES: C=CCC(=O)OC
InChIKey: GITITJADGZYSRL-UHFFFAOYSA-N
分子式: C5H8O2
平均分子量: 100.12 g/mol
単同位体質量: 100.0524295

名称と識別子

優先名称: Methyl 3-butenoate
IUPAC: methyl but-3-enoate
現地名: 3-ブテン酸メチル
英語名: Methyl 3-butenoate
分子式: C5H8O2
分子量: 100.12

名称と別名

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

名称をさらに表示

3-ブテン酸メチルメチルブタ-3-エノアートMETHYL VINYLACETATEMethyl 3-butenoate 95%3-butenoicacid,methylesterMethyl but-3-enoate,98% (stabilized with MEHQ)

NSC 250983Methyl 3-butenoate, 95%SCHEMBL183554orb3144092SCHEMBL1076483SCHEMBL1464172SCHEMBL3661363SCHEMBL8699795

データベース識別子

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

物性

構造計算による物性

XLogP: 0.9
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 3
重原子数: 7
形式電荷: 0
複雑度: 76.1

実験および物理化学的性質

Chemical ClassesOther Classes -> Esters, Other

SpringerMaterials PropertiesChemical shift

Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]

物理化学的性質

融点: -78.42 °C · -78.42°C (estimate)
沸点: 112 °C · 112 °C (lit.)
比重(密度): 0.939 g/mL · 0.939 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.409(lit.)
闪点: 60 °F · 60 °F
貯蔵温度: 2 · Storage temp. 2-8°C
外見: 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の化学物質情報: 3 · Methyl 3-butenoate(3724-55-8)
EPAの化学物質情報: 3 · 3-Butenoic acid, methyl ester (3724-55-8)

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

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%)

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 3272 3/PG 2
risk_code: 11
hazard_code: F
safety_code: 16
hazard_class: 3.1
packing_group: II
Hazard Classifications: Flam. Liq. 2
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

General Manufacturing Information3-Butenoic acid, methyl ester: INACTIVE

応用分野 · 2 件

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

一般的な説明Methyl 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.