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

• ChemBase编号: 134113
• 分子式: C15H20O4
• 平均质量: 264.3169
• 单一同位素质量: 264.13615912
• SMILES: CC1=CC(=O)CC(C1(/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)/b6-5+,10-7-
• InChIKey: JLIDBLDQVAYHNE-LXGGSRJLSA-N

名称和登记号

名称

• IUPAC标准名: (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
• IUPAC传统名: acide abscissique
• 别名: (2Z,4E)-5-(1-羟基-2,6,6-三甲基-4-氧-2-环己烯-1-基)-3-甲基-2,4-戊二烯酸; 休眠素; (±)-脱落酸; (±)-脱落酸; 2-顺式,4-反式脱落酸; ABA; (±)-Abscisic acid; (±)-Abscisic acid; (2Z,4E)-5-(1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-2,4-pentadienoic acid; Dormin; 2-cis,4-trans-Abscisic acid

登记号

• CAS号: 14375-45-2
• MDL号: MFCD00075619
• PubChem SID: 24890497; 162228390; 24888569
• PubChem CID: 5375199

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

• 溶解度: methanol: soluble50 mg/mL, clear to slightly hazy
• 熔点: 186-188 °C(lit.)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C; 2-8°C

产品相关信息

• 纯度: ≥98.5% (HPLC); 98%
• 适用性: plant cell culture tested
• Empirical Formula (Hill Notation): C15H20O4

详细说明

Sigma Aldrich - A1049

Application
Abscisic acid (ABA) is an isoprenoid plant hormone (phytohormone) synthesized in all parts of plants and involved in many plant developmental processes. ABA is involved in establishing dormancy and regulation of stress responses. ABA inhibits fruit ripening, seed germination, photosynthesis and kinetin biosynthesis.

Sigma Aldrich - 862169

包装
50, 250 mg in glass bottle