2-フロ酸エチル

Ethyl 2-furoate

HCID 11980CAS 1335-40-6

部分構造検索類似構造を探す

基本情報

標準SMILES: CCOC(=O)c1ccco1
InChIKey: NHXSTXWKZVAVOQ-UHFFFAOYSA-N
分子式: C7H8O3
平均分子量: 140.14 g/mol
単同位体質量: 140.04734412

概要

Ethyl furoate is a carboxylic ester. It is functionally related to a 2-furoic acid.

名称と識別子

優先名称: Ethyl 2-furoate
IUPAC: ethyl furan-2-carboxylate
現地名: 2-フロ酸エチル
英語名: ETHYL 2-FUROATE
分子式: C7H8O3
分子量: 140.14

名称と別名

ETHYL 2-FUROATEEthyl furan-2-carboxylate614-99-3Ethyl 2-furancarboxylateEthyl-2-furoateEthyl pyromucate2-Furancarboxylic acid, ethyl ester2-CarboethoxyfuranEthyl 2-furylcarboxylate2-(Ethoxycarbonyl)furanNSC 23042-Furoic Acid Ethyl Ester

名称をさらに表示

フランカルボン酸エチルETHYL FUROATERARECHEM AL BI 0007ethyl α-furancarboxylateETHYL 2-FUROATE USP/EP/BPFurancarboxylic acid, ethyl ester2-FURANCARBOXYLIC ACID ETHYL ESTERFURAN-2-CARBOXYLIC ACID ETHYL ESTER

BRN 0002653EINECS 210-404-0AI3-23056S1H449R92TNSC-2304DTXSID00606402-FUROIC ACID ETHYL ESTER [MI]RefChem:594393

データベース識別子

CAS: 1335-40-6、614-99-3
PubChem CID: 11980
DTXSID: DTXSID0060640
ChEMBL: CHEMBL4634762
ChEBI: CHEBI:169174
UNII: S1H449R92T
EC Number: 210-404-0、215-631-9
Nikkaji: J7.026B

物性

構造計算による物性

XLogP: 1.5
極性表面積: 39.4 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 10
形式電荷: 0
複雑度: 122

実験および物理化学的性質

SpringerMaterials PropertiesBoiling point

LogP1.57

Density1.1174 @ 21°C

Flavoring AgentsEU Flavoring substances

Boiling Point196.8 °C @760 [mm Hg]

Melting Point34.5 °C

物理化学的性質

融点: 32 · 32-37 °C(lit.)
沸点: 196 °C · 196 °C(lit.)
比重(密度): 1.117 g/mL · 1.117 g/mL at 25 °C(lit.)
闪点: 158 °F · 158 °F
貯蔵温度: 2 · 2-8°C
InChI: InChI=1S/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3
InChIKey: NHXSTXWKZVAVOQ-UHFFFAOYSA-N
SMILES: C1(OC=CC=1)C(=O)OCC
LogP: 1.612 · 1.612 (est)
CAS データベース: 1335 · 1335-40-6(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 98.9% (89 of 90) of all reports.

Not Classified

Aggregated GHS information provided per 90 reports by companies from 2 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

Chemical: 2-Furancarboxylic acid, ethyl ester

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

2-Furancarboxylic acid, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesNot Classified

安全と保護具

Protective Action Criteria (PAC) · 3 件

0.59 [mg/m3]

6.5 [mg/m3]

39 [mg/m3]

安全データ

wgk: 3
rtecs: LV1850000
risk_code: 11
hazard_code: F
safety_code: 16

化学と産業

用途と製造

General Manufacturing Information2-Furancarboxylic acid, ethyl ester: ACTIVE

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