butanedioic acid

• ChemBase ID: 25
• Molecular Formular: C4H6O4
• Molecular Mass: 118.08804
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: butanedioic acid
• IUPAC Traditional name: succinic acid
• Brand Name: Katasuccin; Kyselina jantarova
• Synonyms: 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; 丁二酸, ACS; 丁二酸; 丁二酸; 琥珀酸

Database IDs

• CAS Number: 110-15-6
• EC Number: 203-740-4
• MDL Number: MFCD00002789
• Beilstein Number: 1754069
• Merck Index: 148869
• PubChem SID: 24902010; 24848478; 24899842; 160963488; 24899751; 24902009; 24864715; 46505859; 24899568; 24848479
• PubChem CID: 1110
• CHEBI ID: 15741
• CHEMBL: 576
• Chemspider ID: 1078
• DrugBank ID: DB00139
• FEMA ID: 4719
• Unique Ingredient Identifier: AB6MNQ6J6L
• Wikipedia Title: Succinic_acid
• Council of Europe Number: 24
• Flavis Number: 8.024

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5541666
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5536554
• LogD (pH = 7.4): -5.4738803
• Log P: -0.39848298
• Molar Refractivity: 23.537 cm^3
• Polarizability: 9.383458 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.53
• LOG S: 0.25
• Solubility (Water): 2.11e+02 g/l

PROPERTIES

• Solubility: 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
• Apperance: Crystalline; Powder; White Solid
• Melting Point: 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
• Boiling Point: 235 °C(lit.); 235°C; 235°C
• Flash Point: 206°C (402.8°F); 206°C(402°F)
• Density: 1.56; 1.56 g/cm^3
• Hydrophobicity(logP): -0.7
• pKa: pK_a1 = 4.2; pK_a2 = 5.6
• Organoleptic: sour

• Storage Condition: Refrigerator; Room Temperature (15-30°C)
• RTECS: WM4900000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 37/38-41; R:36/37/38
• Safety Statements: 26-36/37/39; 26-37/39; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335; H318-H315-H335-H303
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Regulation Compliance: FCC; FDA 21 CFR (172.861); FDA 21 CFR (184.1091)

• Allergens: no known allergens; no known allergens, no known allergens

• Purity: ≥99%; ≥99.0%; ≥99%; ≥99.0%; ≥99.0% (T); ≥99.5%; ≥99.5% (T); 95+%; 99%; 99.0% min; 99+%
• Grade: 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
• Suitability: in accordance for IR spectroscopy; suitable for cell culture; suitable for insect cell culture
• Ignition Residue: ≤0.02%; ≤0.05% (as SO4)
• Impurities: ≤0.0005% Phosphorus (P); ≤0.001% N compounds; ≤0.001% total nitrogen (N); ≤0.01% Insoluble matter; ≤0.01% insolubles
• Cation Traces: 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; Pb: ≤0.001%