1,12-diethyl dodecanedioate

• ChemBase ID: 138629
• Molecular Formular: C16H30O4
• Molecular Mass: 286.407
• Monoisotopic Mass: 286.21440944
• SMILES: CCOC(=O)CCCCCCCCCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCCCCCCCCCC(=O)OCC
• InChI: InChI=1S/C16H30O4/c1-3-19-15(17)13-11-9-7-5-6-8-10-12-14-16(18)20-4-2/h3-14H2,1-2H3
• InChIKey: AFYNPRWLOKYLDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,12-diethyl dodecanedioate
• IUPAC Traditional name: 1,12-diethyl dodecanedioate
• Synonyms: Diethyl dodecanedioate; Diethyl Dodecanoate; Dodecanedioic Acid Diethyl Ester; Diethyl 1,10-Decanedicarboxylate; NSC 137161; Ethyl 11-Ethoxycarbonyldodecanoate; 十二烷二酸二乙酯

Database IDs

• CAS Number: 10471-28-0
• EC Number: 233-960-6
• MDL Number: MFCD00009204
• PubChem SID: 24848335; 162232881
• PubChem CID: 82650

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1634703
• LogD (pH = 7.4): 4.1634703
• Log P: 4.1634703
• Molar Refractivity: 79.3804 cm^3
• Polarizability: 31.73274 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Colourless Oil
• Melting Point: 15 °C(lit.)
• Boiling Point: 192-193 °C/14 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.951 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.44(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Linear Formula: C2H5O2C(CH2)10CO2C2H5

DETAILS

Sigma Aldrich - 137537

Packaging
25 g in glass bottle