(+-)-Pantolactone

HCID 989CAS 52126-90-6

部分構造検索類似構造を探す

基本情報

標準SMILES: CC1(C)COC(=O)C1O
InChIKey: SERHXTVXHNVDKA-UHFFFAOYSA-N
分子式: C6H10O3
平均分子量: 130.14 g/mol
単同位体質量: 130.06299418

概要

DL-Pantolactone is a gamma-lactone.

名称と識別子

優先名称: (+-)-Pantolactone
IUPAC: 3-hydroxy-4,4-dimethyloxolan-2-one
英語名: A-HYDROXY-, -DIMETHYL-G-BUTYROLACTONE
分子式: C6H10O3
分子量: 130.1418

名称と別名

(+-)-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

名称をさらに表示

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

データベース識別子

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

物性

構造計算による物性

XLogP: 0.5
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: 0
重原子数: 9
形式電荷: 0
複雑度: 139

実験および物理化学的性質

Chemical ClassesBiological Agents -> Vitamins and Derivatives

Vapor Pressure0.06 [mmHg]

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

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Regulatory Information · 3 件

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 · 1 件

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%)