1,5-diethyl pentanedioate

• ChemBase ID: 104791
• Molecular Formular: C9H16O4
• Molecular Mass: 188.22094
• Monoisotopic Mass: 188.10485899
• SMILES: CCOC(=O)CCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCCC(=O)OCC
• InChI: InChI=1S/C9H16O4/c1-3-12-8(10)6-5-7-9(11)13-4-2/h3-7H2,1-2H3
• InChIKey: OUWSNHWQZPEFEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diethyl pentanedioate
• IUPAC Traditional name: diethyl glutarate
• Synonyms: Diethyl glutarate; Glutaric acid diethyl ester; GLUTARIC ACID DIETHYL ESTER; Diethyl glutarate; 戊二酸二乙酯

Database IDs

• CAS Number: 818-38-2
• EC Number: 212-451-2
• MDL Number: MFCD00009212
• Beilstein Number: 1777327
• PubChem SID: 162091967; 24894311
• PubChem CID: 13163

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0514897
• LogD (pH = 7.4): 1.0514897
• Log P: 1.0514897
• Molar Refractivity: 47.1734 cm^3
• Polarizability: 18.894217 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 236-237°C; 237 °C(lit.)
• Flash Point: 203 °F; 95 °C; 96°C(204°F)
• Density: 1.02 g/ml; 1.022; 1.022 g/mL at 25 °C(lit.)
• Refractive Index: 1.4230; n20/D 1.423(lit.)

Safety Information

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

Product Information

• Purity: ≥99%; 95+%; 98%; 99%
• Linear Formula: C2H5O2C(CH2)3CO2C2H5

DETAILS

MP Biomedicals - 02157221

(Diethyl glutarate)
Purity: 99%
1 ml = approx. 1.02 g

Sigma Aldrich - D96006

Packaging
100 g in glass bottle