(+-)-Pantolactone

HCID 989CAS 52126-90-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC1(C)COC(=O)C1O
InChIKey: SERHXTVXHNVDKA-UHFFFAOYSA-N
분자식: C6H10O3
평균 분자량: 130.14 g/mol
단동위원소 질량: 130.06299418

개요

DL-Pantolactone is a gamma-lactone.

이름 및 식별자

우선 이름: (+-)-Pantolactone
IUPAC: 3-hydroxy-4,4-dimethyloxolan-2-one
영어명: A-HYDROXY-, -DIMETHYL-G-BUTYROLACTONE
분자식: C6H10O3
분자량: 130.1418

이름 및 동의어

(+-)-PantolactoneRefChem:390767DL-Pantolactone79-50-53-hydroxy-4,4-dimethyldihydrofuran-2(3H)-one3-hydroxy-4,4-dimethyloxolan-2-oneDL-Pantoyl Lactone2(3H)-Furanone, dihydro-3-hydroxy-4,4-dimethyl-Dihydro-3-hydroxy-4,4-dimethyl-2(3H)-furanoneD,L-Pantolactone52126-90-6MFCD00064333

이름 더 보기

A-HYDROXY-, -DIMETHYL-G-BUTYROLACTONE

(+/-)-pantolactone3-hydroxy-4,4-dimethyl-tetrahydrofuran-2-one(+/-)-Dihydro-3-hydroxy-4,4-dimethyl-2(3H)-furanonePantolyl lactone(D)-Pantolactone3-Hydroxy-4,4-dimethyldihydrofuran-2(3H)-one (DL-Pantolactone)D-(?)-Pantolactone(rs)-pantolactone

데이터베이스 식별자

CAS: 52126-90-6、79-50-5
PubChem CID: 989
DTXSID: DTXSID40861637
ChEMBL: CHEMBL4066633
ChEBI: CHEBI:194720
UNII: IID733HD2M
EC Number: 201-210-7
Nikkaji: J880.689F

물성

구조 계산 물성

XLogP: 0.5
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 9
형식 전하: 0
복잡도: 139

실험 및 물리화학적 성질

Chemical ClassesBiological Agents -> Vitamins and Derivatives

Vapor Pressure0.06 [mmHg]

Physical DescriptionWhite to slightly yellow solid; [OECD SIDS] Colorless hygroscopic crystals; [Sigma-Aldrich MSDS]

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 60 reports by companies from 2 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 3건

Chemical: 2(3H)-Furanone, dihydro-3-hydroxy-4,4-dimethyl-

Status: Active Update: 21-05-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/16642

2(3H)-Furanone, dihydro-3-hydroxy-4,4-dimethyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazards Summary · 1건

Not irritating to rabbit skin; Not a skin sensitizer in guinea pig maximization test; No reproductive or developmental toxicity observed in sub-chronic oral study of rats at doses up to 1,000 mg/kg/day (mild parental toxicity seen at this dose); [OECD SIDS] May cause irritation; [Sigma-Aldrich MSDS] See Pantothenic acid.

Hazard Classes and CategoriesEye Irrit. 2A (100%)