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

• ChemBase编号: 103441
• 分子式: C6H10O3
• 平均质量: 130.1418
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-4,4-dimethyloxolan-2-one
• IUPAC传统名: pantolactone
• 别名: 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; 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

登记号

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

理论计算性质

• Acid pKa: 12.228233
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.17736644
• LogD (pH = 7.4): 0.17736007
• Log P: 0.17736652
• 摩尔折射率: 30.516 cm^3
• 极化性: 12.506425 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: soluble1 g/10 mL, clear, colorless to almost colorless
• 熔点: 74-78 °C(lit.); 80°C
• 沸点: 246°C

安全信息

• 保存条件: Room Temperature (15-30°C), Desiccate
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98.0% (T); 95+%; 97%
• 级别: purum
• Empirical Formula (Hill Notation): C6H10O3
• 分类: Genuine Natural Compounds

详细说明

MP Biomedicals - 05217667

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02151799

Crystalline

Sigma Aldrich - 304107

包装
25, 100 g in glass bottle