1-(ヒドロキシメチル)シクロプロパンカルボン酸エチル

Ethyl 1-(hydroxymethyl)cyclopropane-1-carboxylate

HCID 12450336

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 3697-68-5
標準SMILES: CCOC(=O)C1(CO)CC1
InChIKey: PAILVKQSHRJIPE-UHFFFAOYSA-N
分子式: C7H12O3
平均分子量: 144.17 g/mol
単同位体質量: 144.07864424

名称と識別子

優先名称: Ethyl 1-(hydroxymethyl)cyclopropane-1-carboxylate
IUPAC: ethyl 1-(hydroxymethyl)cyclopropane-1-carboxylate
現地名: 1-(ヒドロキシメチル)シクロプロパンカルボン酸エチル
英語名: 1-HYDROXYMETHYL-CYCLOPROPANECARBOXYLIC ACID ETHYL ESTER
分子式: C7H12O3
分子量: 144.17

名称と別名

3697-68-5Ethyl 1-(hydroxymethyl)cyclopropane-1-carboxylateDTXSID50498796RefChem:341999DTXCID90449606844-793-9ethyl 1-(hydroxymethyl)cyclopropanecarboxylate1-Hydroxymethyl-cyclopropanecarboxylic acid ethyl esterMFCD09759206Ethyl 1-hydroxymethylcyclopropanecarboxylateCyclopropanecarboxylic acid, 1-(hydroxymethyl)-, ethyl esterSCHEMBL164041

名称をさらに表示

1-(ヒドロキシメチル)シクロプロパンカルボン酸エチルEthyl 1-(hydroxymethyl)1,1 Cyclopropane dicarboxylic acid ethyl esterEthyl1-(hydroxymethyl)cyclopropanecarboxylate,97%1-Hydroxymethyl-cyclopropanecarboxylic ethyl esterEthyl 1-(hydroxyMethyl)cyclopropanecarboxylate, 97%1-(hydroxymethyl)-Cyclopropanecarboxylic acid ethyl ester (7CI 8CI 9CI ACI)

PAILVKQSHRJIPE-UHFFFAOYSA-NEthyl 1-hydroxymethyl-cyclopropaneAKOS006326934CS-W018860DS-15134SY045896DB-069476ethyl1-(hydroxymethyl)cyclopropanecarboxylate

データベース識別子

CAS: 3697-68-5
PubChem CID: 12450336
DTXSID: DTXSID50498796
EC Number: 844-793-9
Nikkaji: J1.138.823J

物性

構造計算による物性

XLogP: 0.1
極性表面積: 46.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 4
重原子数: 10
形式電荷: 0
複雑度: 138

物理化学的性質

沸点: 90 · 90-94 °C(Press: 8 Torr)
比重(密度): 1.159 · 1.159±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 15.1 · 15.10±0.10(Predicted)
InChI: InChI=1S/C7H12O3/c1-2-10-6(9)7(5-8)3-4-7/h8H,2-5H2,1H3
InChIKey: PAILVKQSHRJIPE-UHFFFAOYSA-N
SMILES: C1(CO)(C(OCC)=O)CC1
CAS データベース: 3697 · 3697-68-5

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H227 (100%): Combustible liquid [Warning Flammable liquids]

P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.