(2E,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid

• ChemBase编号: 85617
• 分子式: C15H20O4
• 平均质量: 264.3169
• 单一同位素质量: 264.13615912
• SMILES: O=C1CC(C(C(=C1)C)(/C=C/C(=C/C(=O)O)/C)O)(C)C
• Canonical SMILES: OC(=O)/C=C(/C=C/C1(O)C(=CC(=O)CC1(C)C)C)\C
• InChI: InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)
• InChIKey: JLIDBLDQVAYHNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2E,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid; 5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
• IUPAC传统名: abscisic acid, (+)-; 5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
• 别名: (±)-脱落酸; ABA; (±)-2-cis-4-trans-Abscisic acid; 5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-enyl)-3-methylpenta-2,4-dienoic acid; (±)-ABSCISIC ACID

登记号

• CAS号: 7773-56-0; 14375-45-2
• MDL号: MFCD00011660; MFCD00075619
• Beilstein号: 4142666
• 默克索引号: 1411
• PubChem SID: 162072733
• PubChem CID: 5375200

理论计算性质

• Acid pKa: 4.7381496
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2628527
• LogD (pH = 7.4): -0.5142804
• Log P: 2.0932755
• 摩尔折射率: 74.9764 cm^3
• 极化性: 28.11777 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 185-191°C; 188-190°C

安全信息

• 保存条件: 0°C, Store Under Nitrogen, Protect from light
• 保存注意事项: Light Sensitive
• TSCA收录: 否

产品相关信息

• 纯度: >98%; 99%

详细说明

MP Biomedicals - 02190673

Cis-Trans Isomer Crystalline Purity: >98%

参考文献

• Plant growth regulator: Science, 207, 1125 (1978).