dodec-2-enedioic acid

• ChemBase编号: 102799
• 分子式: C12H20O4
• 平均质量: 228.2848
• 单一同位素质量: 228.13615912
• SMILES: OC(=O)CCCCCCCC/C=C/C(=O)O
• Canonical SMILES: OC(=O)CCCCCCCC/C=C/C(=O)O
• InChI: InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)
• InChIKey: MAZWDMBCPDUFDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dodec-2-enedioic acid; (2E)-dodec-2-enedioic acid
• IUPAC传统名: 2-dodecenedioic acid; traumatic acid
• 别名: 2-Dodecenedioic acid; TRAUMATIC ACID; trans-2-Dodecenedioic acid; Traumatic acid; trans-Traumatic acid; Traumatic acid; trans-2-Dodecenedioic acid; trans-Traumatic acid

登记号

• CAS号: 6402-36-4
• EC号: 229-019-4
• MDL号: MFCD00004443
• Beilstein号: 1725762
• PubChem SID: 24850624; 24889328; 162090581; 24893951
• PubChem CID: 5283028
• CHEMBL: 470062
• 维基百科标题: Traumatic_acid

理论计算性质

• 摩尔折射率: 61.4383 cm^3
• 极化性: 23.648703 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 4.7222753
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9531844
• LogD (pH = 7.4): -1.5420831
• Log P: 3.1558897

分子性质

理化性质

• 溶解度: Sparingly soluble in water
• 熔点: 164-166 °C; 165-167 °C(lit.); 166-167 °C
• 沸点: 150-160 °C at 0.001 mmHg

安全信息

• 保存条件: 2-8°C
• 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: 26-36
• 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: ≥98.0% (T); 97%
• 级别: for prostaglandin synthesis; purum
• 线性分子式: HO2C(CH2)8CH=CHCO2H
• Empirical Formula (Hill Notation): C12H20O4

详细说明

MP Biomedicals - 05208899

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02103096

Trans Isomer
Crystalline

Sigma Aldrich - 177245

Biochem/physiol Actions
Traumatic acid (1 uM) incubated for 30 minutes with sprouts of 9- to 11-day-old seedlings of pea increases total tyrosine phosphorylation of pea proteins 1. The effect of traumatic acid has differential effects, with an increase in tyrosine phosphorylation in some proteins, but with a decrease in others.