1,6-diethyl hexanedioate

• ChemBase ID: 104091
• Molecular Formular: C10H18O4
• Molecular Mass: 202.24752
• Monoisotopic Mass: 202.12050906
• SMILES: CCOC(=O)CCCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCCCC(=O)OCC
• InChI: InChI=1S/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3
• InChIKey: VIZORQUEIQEFRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-diethyl hexanedioate
• IUPAC Traditional name: diethyl adipate
• Synonyms: Adipic acid diethyl ester; Hexanedioic acid diethyl ester; DIETHYL ADIPATE; Diethyl adipate; ADIPIC ACID DIETHYL ESTER; diethyl hexanedioate; 己二酸二乙酯

Database IDs

• CAS Number: 141-28-6
• EC Number: 205-477-0
• MDL Number: MFCD00009215
• Beilstein Number: 1780035
• Merck Index: 14162
• PubChem SID: 162091888; 24854754
• PubChem CID: 8844

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4960583
• LogD (pH = 7.4): 1.4960583
• Log P: 1.4960583
• Molar Refractivity: 51.7744 cm^3
• Polarizability: 20.722631 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -19 - -18°C; -20°C; -20--19 °C(lit.)
• Boiling Point: 250-252°C; 251 °C(lit.)
• Flash Point: >110°C(230°F); 235.4 °F
• Density: 1 g/ml; 1.008; 1.009 g/mL at 25 °C(lit.)
• Refractive Index: 1.4280; n20/D 1.427(lit.)
• Hydrophobicity(logP): 1.786

Safety Information

• RTECS: AV1100000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: R:22
• Safety Statements: S:36/37/39
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 99%
• Grade: ReagentPlus®
• Linear Formula: C2H5OCO(CH2)4COOC2H5

DETAILS

MP Biomedicals - 05202942

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02154718

(Diethyl adipate) 1 ml = approx. 1 g

Sigma Aldrich - 245720

Packaging
100, 500 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC