butane-1,2,3,4-tetracarboxylic acid

• ChemBase ID: 140279
• Molecular Formular: C8H10O8
• Molecular Mass: 234.1602
• Monoisotopic Mass: 234.03756728
• SMILES: C(C(C(CC(=O)O)C(=O)O)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C(C(C(=O)O)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C8H10O8/c9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)
• InChIKey: GGAUUQHSCNMCAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butane-1,2,3,4-tetracarboxylic acid
• IUPAC Traditional name: butane-1,2,3,4-tetracarboxylic acid
• Synonyms: 1,2,3,4-Butanetetracarboxylic acid; butane-1,2,3,4-tetracarboxylic acid; 1,2,3,4-丁烷四羧酸

Database IDs

• CAS Number: 1703-58-8
• EC Number: 216-938-0
• MDL Number: MFCD00002722
• Beilstein Number: 1729167
• PubChem SID: 24855579; 162234523
• PubChem CID: 15560

CALCULATED PROPERTIES

• Acid pKa: 3.2301767
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -4.811755
• LogD (pH = 7.4): -11.040213
• Log P: -1.0638566
• Molar Refractivity: 45.2188 cm^3
• Polarizability: 18.094233 Å^3
• Polar Surface Area: 149.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 197°C; 193-197 °C; 195-197 °C (dec.)(lit.); ca 190-195°C dec.
• Hydrophobicity(logP): -1.189

Safety Information

• RTECS: EK6100000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36; 22-37/38-41
• Safety Statements: 26; 26-36/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H318-H315-H302-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (T); 95%; 98%; 98+%; 99%
• Grade: purum
• Linear Formula: [-CH(CO2H)CH2CO2H]2

DETAILS

Sigma Aldrich - 257303

Packaging
100, 500 g in poly bottle