4-hydroxy-4-(2H3)methyloxan-2-one

• ChemBase编号: 135325
• 分子式: C6H10O3
• 平均质量: 130.1418
• 单一同位素质量: 130.06299418
• SMILES: CC1(CCOC(=O)C1)O
• Canonical SMILES: O=C1OCCC(C1)(C)O
• InChI: InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3
• InChIKey: JYVXNLLUYHCIIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-4-(^2H₃)methyloxan-2-one
• IUPAC传统名: 4-hydroxy-4-(^2H₃)methyloxan-2-one
• 别名: DL-甲瓦龙酸-甲基-d3 内酯; 甲瓦龙酸内酯-甲基-d3; DL-Mevalonic-methyl-d3 lactone; Mevalonolactone-(methyl-d3); Tetrahydro-4-hydroxy-4-(methyl-d3)-2H-pyran-2-one; D,L-β-Hydroxy-β-(methyl-d3)-δ-valerolactone; DL-Mevalonolactone-d3; Mevalonic Lactone-d3; Mevalonolactone-d3; NSC 90804-d3; D,L-Mevalonic Acid Lactone-d3

登记号

• CAS号: 61219-76-9
• MDL号: MFCD00190488
• PubChem SID: 162229599
• PubChem CID: 12309302

理论计算性质

• Acid pKa: 14.71489
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.42890844
• LogD (pH = 7.4): -0.42890847
• Log P: -0.42890844
• 摩尔折射率: 31.0192 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: Dichloromethane; Ethanol; Ethyl Acetate; Methanol
• 外观: Pale Yellow Oil
• 熔点: 25-26°C; 28 °C(lit.)
• 沸点: 150 °C/5 mmHg(lit.)
• 闪点: 113 °C; 235.4 °F
• 质量偏移: M+3

安全信息

• 保存条件: -20°C Freezer
• 德国WGK号: 3

产品相关信息

• 纯度: 98% (CP)
• 同位素纯度: 99 atom % D
• Mol. Weight: mol wt 133.14 by atom % calculation
• Empirical Formula (Hill Notation): C6D3H7O3

详细说明

Sigma Aldrich - 616699

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - M339027

A labelled metabolite from endophytes of the medicinal plant Erythrina crista-galli.

参考文献

• Stadler, M., et al.: Planta Med., 60, 128 (1994)
• Kopcke, B., et al.: Phytochemistry, 60, 709 (1994)
• Chu, M., et al.: J. Nat. Prod., 66, 1527 (1994)
• Weber, D., et al.: J. Antibiot., 57, 559 (1994)