(2S)-5-oxooxolane-2-carboxylic acid

HCID 636468CAS 21461-84-7

기본 정보

표준 SMILES: O=C1CC[C@@H](C(=O)O)O1
InChIKey: QVADRSWDTZDDGR-VKHMYHEASA-N
분자식: C5H6O4
평균 분자량: 130.1 g/mol

개요

(S)-alpha-hydroxyglutaric acid-gamma-lactone is a butan-4-olide obtained by formal intramolecular condensation between the 2-hydroxy and 4-carboxy groups of (S)-2-hydroxyglutaric acid. It is a butan-4-olide and a monocarboxylic acid. It is functionally related to a (S)-2-hydroxyglutaric acid. It is a conjugate acid of a (S)-alpha-hydroxyglutarate-gamma-lactone.

이름 및 식별자

우선 이름: (2S)-5-oxooxolane-2-carboxylic acid
IUPAC: (2S)-5-oxooxolane-2-carboxylic acid

이름 및 동의어

(2S)-5-oxooxolane-2-carboxylic acid2-Furancarboxylic acid, tetrahydro-5-oxo-, (2S)-RefChem:398663626-322-721461-84-7(S)-5-oxotetrahydrofuran-2-carboxylic acid(S)-(+)-5-Oxo-2-tetrahydrofurancarboxylic acid(S)-5-oxo-tetrahydrofuran-2-carboxylic acid(s)-5-oxo-2-tetrahydrofurancarboxylic acid(S)-(+)-5-Oxotetrahydrofuran-2-carboxylic AcidMFCD00064516(2S)-5-oxotetrahydrofuran-2-carboxylic acid

이름 더 보기

SCHEMBL12219(S)-(+)-5-Oxo-2-tetrahydrofuroic Acid(S)-alpha-hydroxyglutaric acid-gamma-lactoneAKOS015856023(S)-(+)-gamma-Carboxy-gamma-butyrolactone(S)-tetrahydro-5-oxo-2-furancarboxylic acidO0276(S)-(+)-5-Oxo-2-tetrahydrofurancarboxylicacid

데이터베이스 식별자

CAS: 21461-84-7
PubChem CID: 636468
ChEBI: CHEBI:73677
EC Number: 626-322-7
Nikkaji: J27.220E

물성

구조 계산 물성

XLogP: -0.2
극성 표면적: 63.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 151

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information2-Furancarboxylic acid, tetrahydro-5-oxo-, (2S)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)