1-シクロペンテン-1-カルボン酸メチル

Methyl cyclopent-1-ene-1-carboxylate

HCID 549129CAS 25662-28-6

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)C1=CCCC1
InChIKey: VTYCAXIAUKEGBQ-UHFFFAOYSA-N
分子式: C7H10O2
平均分子量: 126.15 g/mol
単同位体質量: 126.06807956

名称と識別子

優先名称: Methyl cyclopent-1-ene-1-carboxylate
IUPAC: methyl cyclopentene-1-carboxylate
現地名: 1-シクロペンテン-1-カルボン酸メチル
英語名: Methyl 1-cyclopentene-1-carboxylate
分子式: C7H10O2
分子量: 126.15

名称と別名

25662-28-6Methyl cyclopent-1-ene-1-carboxylateDTXSID10338442RefChem:817692DTXCID70289527805-986-3Methyl 1-cyclopentene-1-carboxylatemethyl cyclopent-1-enecarboxylatemethyl cyclopentene-1-carboxylateMFCD00239506Cyclopentene-1-carboxylic acid methyl ester1-Cyclopentene-1-carboxylic acid methyl ester

名称をさらに表示

1-シクロペンテン-1-カルボン酸メチルメチル 1-シクロペンテン-1-カルボキシラート1-(carboxymethoxy)cyclopentadieneMethyl 1-cyclopentenoate1-cyclopentene-1-carboxylate1-(Methoxycarbonyl)cyclopenteneMethyl 1-cyclopentenecarboxylate1-(Methoxycarbonyl)cyclopent-1-ene

1-Cyclopentene-1-carboxylic acid, methyl esterMethyl1-Cyclopentene-1-carboxylatecyclopent-1-enecarboxylic acid methyl esterSCHEMBL44118methylcyclopent-1-enecarboxylateSCHEMBL5806873SCHEMBL6966273S-2-AMINODODECANOIC ACID

データベース識別子

CAS: 25662-28-6
PubChem CID: 549129
DTXSID: DTXSID10338442
EC Number: 805-986-3
Nikkaji: J553.601D

物性

構造計算による物性

XLogP: 1.5
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: 2
重原子数: 9
形式電荷: 0
複雑度: 147

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

物理化学的性質

沸点: 76 · 76-78 °C/9 mmHg (lit.)
比重(密度): 1.031 g/mL · 1.031 g/mL at 20 °C (lit.)
屈折率: 20 · n20/D 1.4660(lit.)
闪点: 135 °F · 135 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: 結晶性粉末または低融点固体
色: 白色～淡黄色
BRN: 2040162 · 2040162
InChI: InChI=1S/C7H10O2/c1-9-7(8)6-4-2-3-5-6/h4H,2-3,5H2,1H3
InChIKey: VTYCAXIAUKEGBQ-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)CCCC=1
CAS データベース: 25662 · 25662-28-6(CAS DataBase Reference)

化学的性質

化学的特性Colorless liquid

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

安全データ

F: 10-23
wgk: 3
hs_code: 29162090
hazard_code: Xi
safety_code: 23-24/25
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 2 件

使用Methyl 1-cyclopentene-1-carboxylate may be used as starting material in the synthesis of pinnaic acid and halichlorine. It undergoes asymmetric oxidative Heck reaction with aryl boronic acids to form coupling products in the presence of chiral NHC (N-heterocyclic carbine)-palladium (II) complex.

一般的な説明Methyl 1-cyclopentene-1-carboxylate, a cyclic alkene, is a cyclopentene derivative. It participates in the synthesis of azulene derivatives by initially forming the corresponding cyclopropanol followed by oxy-Cope rearrangement.