1,9-diethyl nonanedioate

• ChemBase ID: 108637
• Molecular Formular: C13H24O4
• Molecular Mass: 244.32726
• Monoisotopic Mass: 244.16745925
• SMILES: CCOC(=O)CCCCCCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCCCCCCC(=O)OCC
• InChI: InChI=1S/C13H24O4/c1-3-16-12(14)10-8-6-5-7-9-11-13(15)17-4-2/h3-11H2,1-2H3
• InChIKey: CQMYCPZZIPXILQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,9-diethyl nonanedioate
• IUPAC Traditional name: diethyl azelate
• Synonyms: Diethyl azelate; DIETHYL AZELATE; 壬二酸二乙酯

Database IDs

• CAS Number: 624-17-9
• EC Number: 210-833-3
• MDL Number: MFCD00009218
• PubChem SID: 162094172; 24847617
• PubChem CID: 12204

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8297644
• LogD (pH = 7.4): 2.8297644
• Log P: 2.8297644
• Molar Refractivity: 65.5774 cm^3
• Polarizability: 26.221226 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -16--15.8 °C(lit.)
• Boiling Point: 172 °C/18 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.973 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.435(lit.)

Safety Information

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

Product Information

• Purity: 90%
• Grade: technical grade
• Linear Formula: C2H5O2C(CH2)7CO2C2H5

DETAILS

MP Biomedicals - 05208152

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 124583

Packaging
100 mL in poly bottle