CAS 4344-84-7 5-Oxo-2-tetrahydrofurancarboxylic acid (HCID 251524)

基本情報

CAS: 4344-84-7
標準SMILES: O=C1CCC(C(=O)O)O1
InChIKey: QVADRSWDTZDDGR-UHFFFAOYSA-N
分子式: C5H6O4
平均分子量: 130.1 g/mol
単同位体質量: 130.02660867

概要

5-oxotetrahydrofuran-2-carboxylic acid is a gamma-lactone resulting from the formal intramolecular condensation of the alcoholic hydroxy group of 2-hydroxyglutaric acid with the carboxy group at position 5. It is a monocarboxylic acid and a gamma-lactone.

名称と識別子

優先名称: 5-Oxo-2-tetrahydrofurancarboxylic acid
IUPAC: 5-oxooxolane-2-carboxylic acid
英語名: Tetrahydro-5-oxo-2- furancarboxyli
分子式: C5H6O4
分子量: 130.1

名称と別名

5-oxo-2-tetrahydrofurancarboxylic acid5-OTFC acidRefChem:1033685-Oxotetrahydrofuran-2-carboxylic acid4344-84-75-oxooxolane-2-carboxylic acidTetrahydro-5-oxo-2- furancarboxylitetrahydro-5-oxo-2-furancarboxylic acidMFCD00066678carboxybutyrolactoneNSC72000SCHEMBL12212

名称をさらに表示

5-oxooxolane-2-carboxylicaciButyrolactonecarboxylic acidalpha-Hydroxyglutaryl lactoneTetrahydro-5-oxo-2-furoic acid5-oxo-2-tetrahydrofuranoic acidTetrahydro-5-oxo-2-furancarboxyletrahydro-5-oxo-2- furancarboxyli

(S)-(+)-5-Oxotetrahydrofuran-2-carboxylic AcidCHEBI:74524AKOS006228663PB48655AS-40819Q271447062-furancarboxylic acid, tetrahydro-5-oxo-BCP23217

データベース識別子

CAS: 4344-84-7
PubChem CID: 251524
DTXSID: DTXSID701015885

物性

構造計算による物性

XLogP: -0.2
極性表面積: 63.6 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 151

物理化学的性質

融点: 48 · 48-50 °C
沸点: 116 · 116-118 °C(Press: 1.5 Torr)
比重(密度): 1.469 · 1.469±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム（微量）、DMSO（微量）、水（微量）
外見: 個体
酸解離定数(Pka): 3.11 · 3.11±0.20(Predicted)
色: 白からオフホワイトへ
InChI: InChI=1S/C5H6O4/c6-4-2-1-3(9-4)5(7)8/h3H,1-2H2,(H,7,8)
InChIKey: QVADRSWDTZDDGR-UHFFFAOYSA-N
SMILES: O1C(=O)CCC1C(O)=O

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (50%): 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 2 reports by companies from 2 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 CategoriesSkin Irrit. 2 (100%)

安全データ

危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H315

化学と産業

応用分野

使用Carboxybutyrolactone is a structural analog of (±)-Paraconic Acid (P191200) and is used as a reagent in the synthesis of methylenecarboxybutyrolactones which have antibacterial activity.