3-hydroxy-4,4-dimethyloxolan-2-one

• ChemBase ID: 103441
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: CC1(C)COC(=O)C1O
• Canonical SMILES: OC1C(=O)OCC1(C)C
• InChI: InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3
• InChIKey: SERHXTVXHNVDKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4,4-dimethyloxolan-2-one
• IUPAC Traditional name: pantolactone
• Synonyms: 3-hydroxy-4,4-dimethyldihydrofuran-2(3H)-one; β,β-Dimethyl-α-hydroxy-γ-butyrolactone; DL-Pantolactone; Dihydro-3-hydroxy-4,4-dimethyl-2(3H)-furanone; DL-α-Hydroxy-β,β-dimethyl-γ-butyrolactone; D-Pantolactone; Pantoic acid β-lactone; (R)-(-)-β,β-Dimethyl-α-hydroxy-β-butyrolactone; (R)-(-)-α-Hydroxy-β,β-dimethyl-β-butyrolactone; D-(-)-PANTOYLLACTONE; DL-PANTOYL LACTONE, 75% SOLUTION; β,β-二甲基-α-羟基-γ-丁内酯; DL-泛解酸内酯; 二氢-3-羟基-4,4-二甲基-2(3H)-呋喃酮; DL-泛酰内酯

Database IDs

• CAS Number: 79-50-5; 599-04-2
• EC Number: 209-963-3; 201-210-7
• MDL Number: MFCD00064333
• Beilstein Number: 80958
• PubChem SID: 162090739; 24879247; 24858326
• PubChem CID: 989

CALCULATED PROPERTIES

• Acid pKa: 12.228233
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.17736644
• LogD (pH = 7.4): 0.17736007
• Log P: 0.17736652
• Molar Refractivity: 30.516 cm^3
• Polarizability: 12.506425 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble1 g/10 mL, clear, colorless to almost colorless
• Melting Point: 74-78 °C(lit.); 80°C
• Boiling Point: 246°C

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (T); 95+%; 97%
• Grade: purum
• Empirical Formula (Hill Notation): C6H10O3
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 05217667

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02151799

Crystalline

Sigma Aldrich - 304107

Packaging
25, 100 g in glass bottle