1,8-diethyl octanedioate

• ChemBase ID: 104643
• Molecular Formular: C12H22O4
• Molecular Mass: 230.30068
• Monoisotopic Mass: 230.15180918
• SMILES: CCOC(=O)CCCCCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCCCCCC(=O)OCC
• InChI: InChI=1S/C12H22O4/c1-3-15-11(13)9-7-5-6-8-10-12(14)16-4-2/h3-10H2,1-2H3
• InChIKey: PEUGOJXLBSIJQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-diethyl octanedioate
• IUPAC Traditional name: diethyl suberate
• Synonyms: DIETHYL SUBERATE; Diethyl suberate; SUBERIC ACID DIETHYL ESTER; Diethyl octanedioate; Octanedioic acid diethyl ester; Suberic acid diethyl ester; 辛二酸二乙酯

Database IDs

• CAS Number: 2050-23-9
• EC Number: 218-084-4
• MDL Number: MFCD00009217
• Beilstein Number: 1785500
• PubChem SID: 24893314; 162092269
• PubChem CID: 16301

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3851957
• LogD (pH = 7.4): 2.3851957
• Log P: 2.3851957
• Molar Refractivity: 60.9764 cm^3
• Polarizability: 24.38656 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 282 °C(lit.); 282-283°C
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 0.98 g/ml; 0.980; 0.982 g/mL at 25 °C(lit.)
• Refractive Index: 1.4320; n20/D 1.432(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: C2H5OCO(CH2)6COOC2H5

DETAILS

MP Biomedicals - 05211006

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02156679

(Diethyl suberate)
1 ml = approx. 0.98 g