1,5-diethyl 3-hydroxypentanedioate

• ChemBase ID: 106951
• Molecular Formular: C9H16O5
• Molecular Mass: 204.22034
• Monoisotopic Mass: 204.09977361
• SMILES: CCOC(=O)CC(O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(CC(=O)OCC)O
• InChI: InChI=1S/C9H16O5/c1-3-13-8(11)5-7(10)6-9(12)14-4-2/h7,10H,3-6H2,1-2H3
• InChIKey: OLLQYIBTJXUEEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diethyl 3-hydroxypentanedioate
• IUPAC Traditional name: 1,5-diethyl 3-hydroxypentanedioate
• Synonyms: DIETHYL-β-HYDROXYGLUTARATE; Diethyl 3-hydroxyglutarate; 3-羟基戊二酸二乙酯

Database IDs

• CAS Number: 32328-03-3
• EC Number: 250-992-6
• MDL Number: MFCD00009202
• Beilstein Number: 1709448
• PubChem SID: 24894322; 24879286; 162088319
• PubChem CID: 96259

CALCULATED PROPERTIES

• Acid pKa: 14.737471
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.02341389
• LogD (pH = 7.4): -0.023413908
• Log P: -0.023413887
• Molar Refractivity: 48.5349 cm^3
• Polarizability: 19.572363 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 156-157 °C/23 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.103 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.439; n20/D 1.439(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥96.0% (GC); 95%
• Grade: purum
• Linear Formula: HOCH(CH2COOC2H5)2

DETAILS

MP Biomedicals - 05202004

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D97002

Packaging
25 g in glass bottle