lithium(1+) ion 3-hydroxy-5-methoxy-3-methyl-5-oxopentanoate

• ChemBase编号: 142817
• 分子式: C7H11LiO5
• 平均质量: 182.10024
• 单一同位素质量: 182.076653
• SMILES: [Li+].CC(CC(=O)[O-])(CC(=O)OC)O
• Canonical SMILES: [O-]C(=O)CC(CC(=O)OC)(O)C.[Li+]
• InChI: InChI=1S/C7H12O5.Li/c1-7(11,3-5(8)9)4-6(10)12-2;/h11H,3-4H2,1-2H3,(H,8,9);/q;+1/p-1
• InChIKey: YOJXKKFVCQSBID-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: lithium(1+) ion 3-hydroxy-5-methoxy-3-methyl-5-oxopentanoate
• IUPAC传统名: lithium(1+) ion 3-hydroxy-5-methoxy-3-methyl-5-oxopentanoate
• 别名: (S)-3-Hydroxy-3-methylpentandioic acid monomethyl ester 锂盐; 甲基 (S)-3-羟基-3-甲基戊二酸锂; (S)-3-羟基-3-甲基戊二酸单甲酯 锂盐; (S)-3-Hydroxy-3-methylpentandioic acid monomethyl ester lithium salt; Lithium methyl (S)-3-hydroxy-3-methylglutarate; (S)-3-Hydroxy-3-methylglutaric acid monomethyl ester lithium salt

登记号

• MDL号: MFCD15144892
• PubChem SID: 162237043
• PubChem CID: 71310785

理论计算性质

• Acid pKa: 4.110316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0062487
• LogD (pH = 7.4): -3.6947732
• Log P: -0.6023472
• 摩尔折射率: 49.7439 cm^3
• 极化性: 15.595603 Å^3
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 比旋光度: [α]/D +17.0±2.0°, c = 0.5 in H2O

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: 90.0-110.0% (NT)
• Empirical Formula (Hill Notation): C7H11LiO5

详细说明

Sigma Aldrich - 725943

包装
500 mg in glass bottle