(+-)-Pantolactone

HCID 989CAS 52126-90-6

Substructure search Find similar structures

Basic information

Standard SMILES: CC1(C)COC(=O)C1O
InChIKey: SERHXTVXHNVDKA-UHFFFAOYSA-N
Molecular formula: C6H10O3
Average molar mass: 130.14 g/mol
Monoisotopic mass: 130.06299418

Overview

DL-Pantolactone is a gamma-lactone.

Names & identifiers

Preferred name: (+-)-Pantolactone
IUPAC: 3-hydroxy-4,4-dimethyloxolan-2-one
English name: A-HYDROXY-, -DIMETHYL-G-BUTYROLACTONE
Molecular formula: C6H10O3
Molecular weight: 130.1418

Names & synonyms

(+-)-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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 139

Experimental & physicochemical properties

Chemical ClassesBiological Agents -> Vitamins and Derivatives

Vapor Pressure0.06 [mmHg]

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

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

Regulatory Information · 3 items

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 item

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%)