3,3-ジメチル-4-ペンテン酸メチル

Methyl 3,3-dimethyl-4-pentenoate

HCID 114129CAS 63721-05-1

部分構造検索類似構造を探す

基本情報

標準SMILES: C=CC(C)(C)CC(=O)OC
InChIKey: MKLKDUHMZCIBSJ-UHFFFAOYSA-N
分子式: C8H14O2
平均分子量: 142.2 g/mol
単同位体質量: 142.09937969

名称と識別子

優先名称: Methyl 3,3-dimethyl-4-pentenoate
IUPAC: methyl 3,3-dimethylpent-4-enoate
現地名: 3,3-ジメチル-4-ペンテン酸メチル
英語名: Methyl 3,3-dimethylpent-4-enoate
分子式: C8H14O2
分子量: 142.2

名称と別名

Methyl 3,3-dimethylpent-4-enoate63721-05-1Methyl 3,3-dimethyl-4-pentenoate3,3-Dimethyl-4-pentenoic Acid Methyl Ester4-Pentenoic acid, 3,3-dimethyl-, methyl esterEINECS 264-431-83,3-Dimethyl-4-pentenoic acid, methyl esterDTXSID90281204N16OY62SKPenten-4-oic acid, 3,3-dimethyl, methyl esterDTXCID608120MKLKDUHMZCIBSJ-UHFFFAOYSA-

名称をさらに表示

3,3-ジメチル-4-ペンテン酸メチルメチル=3,3-ジメチル-4-ペンテノアートメチル 3,3-ジメチル-4-ペンテノアートメチル＝３，３ジメチル４ペンテノアト3,3-ジメチル-4-ペンテン酸メチルエステル3,3-ジメチルペント-4-エン酸メチルメチル 3,3-ジメチルペンタ-4-エノアート3,3-Dimethyl-4-pentenoic acid methyl-4-pentenoateMethyl Ben PavilionMethyl 3,3-dimethylp3,3-DiMethyl-4-pentenoicChrysanthemum malathion creamMETHYL 3,3-DIMETHL-4-PENTENOATEmethyl 3，3-dimethyl-4-pentenate

EC 264-431-8RefChem:814637264-431-8InChI=1/C8H14O2/c1-5-8(2,3)6-7(9)10-4/h5H,1,6H2,2-4H3MFCD00075381UNII-4N16OY62SKSCHEMBL502135CHEMBL3182689

データベース識別子

CAS: 63721-05-1
PubChem CID: 114129
DTXSID: DTXSID9028120
ChEMBL: CHEMBL3182689
UNII: 4N16OY62SK
EC Number: 264-431-8
Nikkaji: J24.710C

物性

構造計算による物性

XLogP: 2
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: 4
重原子数: 10
形式電荷: 0
複雑度: 136

物理化学的性質

沸点: 59 °C · 59°C 4,4mm
比重(密度): 0.899 · 0.899
屈折率: 1.423 · 1.423
闪点: 107 °F · 107°F
貯蔵温度: 2 · Storage temp. 2-8°C
外見: clear liquid
色: Colorless to Almost colorless
InChI: InChI=1S/C8H14O2/c1-5-8(2,3)6-7(9)10-4/h5H,1,6H2,2-4H3
InChIKey: MKLKDUHMZCIBSJ-UHFFFAOYSA-N
SMILES: C(OC)(=O)CC(C)(C)C=C
CAS データベース: 63721 · 63721-05-1(CAS DataBase Reference)
EPAの化学物質情報: 4 · 4-Pentenoic acid, 3,3-dimethyl-, methyl ester (63721-05-1)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H226 (100%): Flammable liquid and vapor [Warning 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 69 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 2 件

Chemical: 4-Pentenoic acid, 3,3-dimethyl-, methyl ester

Status: No longer Valid Update: 15-12-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/10433

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

安全データ

tsca: TSCA listed
ridadr: 3272
hs_code: 2916199590
risk_code: 10
化審法: (2)-3535
消防法: 危-4-2-III
safety_code: 16
hazard_class: 3.2
packing_group: III

化学と産業

用途と製造

General Manufacturing Information4-Pentenoic acid, 3,3-dimethyl-, methyl ester: ACTIVE

応用分野

使用3,3-Dimethyl-4-pentenoic acid methyl ester is a useful reactant and has been used in Heck reactions, electrophilic trifluoromethylthiolation of carbonyl compounds and in nickel-catalyzed 1,2-dialkylation of alkenyl carbonyl compounds.