butanedioic acid

• ChemBase编号: 25
• 分子式: C4H6O4
• 平均质量: 118.08804
• 单一同位素质量: 118.02660867
• SMILES: OC(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)O
• InChI: InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
• InChIKey: KDYFGRWQOYBRFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butanedioic acid
• IUPAC传统名: succinic acid
• 商标名: Katasuccin; Kyselina jantarova
• 别名: 丁二酸, ACS; 丁二酸; 丁二酸; 琥珀酸; Succinic acid, ACS; Succinic acid ACS; ethane-1,2-dicarboxylic acid; 1,4-Butanedioic Acid; A 12084; Katasuccin; NSC 106449; NSC 25949; Wormwood Acid; Yantar-antitox; Succinic acid; SUCCINIC ACID FREE ACID; Amber acid, Butanedioic acid, Ethylenesuccinic acid; SUCCINIC ACID FREE ACID ACS REAGENT GRADE; 1,2-Ethanedicarboxylic acid; Acid of amber; Amber acid; Asuccin; Bernsteinsaure; Butanedioic acid; Butanedionic acid; Dicarboxylic acid; Dihydrofumaric acid; Ethanedicarboxylic acid; Ethylene succinic acid; Ethylenesuccinic acid; Sal succini; Succinate; Succinellite; Succinicum acidum; Succinicun acidum; Spirit of amber; Succinic acid

登记号

• CAS号: 110-15-6
• EC号: 203-740-4
• MDL号: MFCD00002789
• Beilstein号: 1754069
• 默克索引号: 148869
• PubChem SID: 24902009; 24902010; 24848478; 46505859; 24899568; 24864715; 24899842; 160963488; 24899751; 24848479
• PubChem CID: 1110
• CHEBI ID: 15741
• CHEMBL: 576
• Chemspider ID: 1078
• DrugBank ID: DB00139
• FEMA编号: 4719
• 美国药典/FDA物质标识码: AB6MNQ6J6L
• 维基百科标题: Succinic_acid
• 欧洲委员会编号: 24
• Flavis Number: 8.024

理论计算性质

JChem

• Acid pKa: 3.5541666
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5536554
• LogD (pH = 7.4): -5.4738803
• Log P: -0.39848298
• 摩尔折射率: 23.537 cm^3
• 极化性: 9.383458 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

ALOGPS 2.1

• Log P: -0.53
• LOG S: 0.25
• 溶解度: 2.11e+02 g/l

分子性质

• 溶解度: 58 g/L (20 °C) in water; 83.2 mg/mL at 25 oC [YALKOWSKY,SH & HE,Y (2003)]; DMSO; H2O: soluble0.5 M, clear, colorless; Methanol; Soluble in water (increasing with temperature). Soluble in alcohol, methanol
• 外观: Crystalline; Powder; White Solid
• 熔点: 184°C; 184-186 °C(lit.); 185-188 °C; 185-190 °C; 185-191 °C; 186-188°C; 187- 189°C; 187-189°C; 188-190°C
• 沸点: 235 °C(lit.); 235°C; 235°C
• 闪点: 206°C (402.8°F); 206°C(402°F)
• 密度: 1.56; 1.56 g/cm^3
• 疏水性(logP): -0.7
• pKa: pK_a1 = 4.2; pK_a2 = 5.6
• 感官: sour

• 保存条件: Refrigerator; Room Temperature (15-30°C)
• RTECS编号: WM4900000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 1
• 危险公开号: 37/38-41; R:36/37/38
• 安全公开号: 26-36/37/39; 26-37/39; S:20-25-26-37/39
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H315-H318-H335; H318-H315-H335-H303
• GHS警示性声明: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• Regulation Compliance: FCC; FDA 21 CFR (172.861); FDA 21 CFR (184.1091)

• 过敏源: no known allergens; no known allergens, no known allergens

• 纯度: ≥99%; ≥99.0%; ≥99%; ≥99.0%; ≥99.0% (T); ≥99.5%; ≥99.5% (T); 95+%; 99%; 99.0% min; 99+%
• 级别: ACS; ACS reagent; Halal; Kosher; matrix substance for MALDI-MS; natural; NI; puriss. p.a.; purum p.a.; REAGENT; ReagentPlus®; SAJ first grade; SAJ special grade
• 适用性: in accordance for IR spectroscopy; suitable for cell culture; suitable for insect cell culture
• 燃烧残渣: ≤0.02%; ≤0.05% (as SO4)
• 杂质: ≤0.0005% Phosphorus (P); ≤0.001% N compounds; ≤0.001% total nitrogen (N); ≤0.01% Insoluble matter; ≤0.01% insolubles
• 痕量阳离子: Al: ≤0.0005%; Ca: ≤0.001%; Ca: ≤50 mg/kg; Cd: ≤5 mg/kg; Cd: ≤50 mg/kg; Co: ≤5 mg/kg; Co: ≤50 mg/kg; Cr: ≤5 mg/kg; Cu: ≤0.0005%; Cu: ≤5 mg/kg; Cu: ≤50 mg/kg; Fe: ≤0.0005%; Fe: ≤5 mg/kg; Fe: ≤5 ppm; Fe: ≤50 mg/kg; heavy metals (as Pb): ≤5 ppm; K: ≤0.005%; K: ≤100 mg/kg; K: ≤50 mg/kg; Mg: ≤0.0005%; Mg: ≤10 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤0.005%; Na: ≤100 mg/kg; Na: ≤50 mg/kg; NH4+: ≤0.05%; NH4+: ≤10 mg/kg; NH4+: ≤5 mg/kg; Ni: ≤5 mg/kg; Ni: ≤50 mg/kg