1,3-diethyl 2-propylpropanedioate

• ChemBase ID: 110435
• Molecular Formular: C10H18O4
• Molecular Mass: 202.24752
• Monoisotopic Mass: 202.12050906
• SMILES: CCCC(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCCC(C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C10H18O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h8H,4-7H2,1-3H3
• InChIKey: GRRSDGHTSMJICM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-propylpropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-propylpropanedioate
• Synonyms: Diethyl propylmalonate; DIETHYL N-PROPYLMALONATE; Diethyl 2-propylmalonate; n-Propylmalonic acid diethyl ester; Diethyl n-propylmalonate; 1,3-diethyl 2-propylpropanedioate; 2-Propylpropanedioic Acid 1,3-Diethyl Ester; Propylmalonic Acid Diethyl Ester; 2-Propylmalonic Acid Diethyl Ester; Diethyl 2-Propylmalonate; Diethyl n-Propylmalonate; NSC 53659; Diethyl Propylmalonate; 丙基丙二酸二乙酯; 正丙基丙二酸二乙酯

Database IDs

• CAS Number: 2163-48-6
• EC Number: 218-492-2
• MDL Number: MFCD00009168
• Beilstein Number: 510157
• PubChem SID: 162095806; 24853714
• PubChem CID: 16552

CALCULATED PROPERTIES

• Acid pKa: 14.461792
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1064103
• LogD (pH = 7.4): 2.1064103
• Log P: 2.1064103
• Molar Refractivity: 51.7997 cm^3
• Polarizability: 20.722631 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethanol; Ethyl Acetate
• Apperance: Colourless Oil
• Melting Point: 178 - 180°C
• Boiling Point: 221-222 °C(lit.); 221-222°C; 54°C/Oil Pump
• Flash Point: 197.6 °F; 91°C(197°F); 92 °C
• Density: 0.987; 0.987 g/mL at 25 °C(lit.)
• Refractive Index: 1.4205; n20/D 1.418(lit.)
• Hydrophobicity(logP): 2.714

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 95+%; 99%
• Linear Formula: CH3CH2CH2CH(COOC2H5)2

DETAILS

MP Biomedicals - 05215005

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 228818

Packaging
5 g in glass bottle

Toronto Research Chemicals - D444805

A diester derivative in relation to aquatic toxicity to Tetrahymena.

REFERENCES

• Konemann, H., et al.: Toxicology, 19, 209 (1981)
• Mekenyan, O., et al.: Arzneim.-Frosch., 24, 421 (1981)
• Bearden, A., et al.: Environ. Toxicol. Chem., 16, 1311 (1981)