1,4-diethyl 2-hydroxybutanedioate

• ChemBase ID: 112024
• Molecular Formular: C8H14O5
• Molecular Mass: 190.19376
• Monoisotopic Mass: 190.08412355
• SMILES: CCOC(=O)CC(O)C(=O)OCC
• Canonical SMILES: CCOC(=O)CC(C(=O)OCC)O
• InChI: InChI=1S/C8H14O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6,9H,3-5H2,1-2H3
• InChIKey: VKNUORWMCINMRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethyl 2-hydroxybutanedioate
• IUPAC Traditional name: 1,4-diethyl 2-hydroxybutanedioate
• Synonyms: ETHYL-DL-MALATE; Diethyl malate; Diethyl 2-hydroxysuccinate; 苹果酸二乙酯

Database IDs

• CAS Number: 7554-12-3; 626-11-9
• EC Number: 231-444-5; 210-930-0
• MDL Number: MFCD00048556
• PubChem SID: 162097152; 24901029
• PubChem CID: 24197
• FEMA ID: 2374
• Council of Europe Number: 382

CALCULATED PROPERTIES

• Acid pKa: 12.442701
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.10823745
• LogD (pH = 7.4): -0.10824134
• Log P: -0.10823741
• Molar Refractivity: 43.9106 cm^3
• Polarizability: 17.755032 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 122-124 °C/12 mmHg(lit.)
• Flash Point: 185 °F; 85 °C
• Density: 1.128 g/mL at 25 °C(lit.)
• Organoleptic: fruity

Safety Information

• RTECS: ON1225000
• German water hazard class: 3
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; 95+%
• Grade: Halal; NI
• Linear Formula: C2H5O2CCH2CH(OH)CO2C2H5

DETAILS

MP Biomedicals - 05222245

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W237418

Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle
5 kg in poly drum