1,6-bis[2-(2-butoxyethoxy)ethyl] hexanedioate

• ChemBase ID: 145583
• Molecular Formular: C22H42O8
• Molecular Mass: 434.56408
• Monoisotopic Mass: 434.2879683
• SMILES: CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC
• Canonical SMILES: CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC
• InChI: InChI=1S/C22H42O8/c1-3-5-11-25-13-15-27-17-19-29-21(23)9-7-8-10-22(24)30-20-18-28-16-14-26-12-6-4-2/h3-20H2,1-2H3
• InChIKey: SCABKEBYDRTODC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-bis[2-(2-butoxyethoxy)ethyl] hexanedioate
• IUPAC Traditional name: 1,6-bis[2-(2-butoxyethoxy)ethyl] hexanedioate
• Synonyms: Bis[2-(2-butoxyethoxy)ethyl] adipate; 己二酸二[2-(2-丁氧基乙氧基)乙酯]

Database IDs

• CAS Number: 141-17-3
• EC Number: 205-465-5
• MDL Number: MFCD00072250
• PubChem SID: 162239788; 24866370
• PubChem CID: 8836

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.2423384
• LogD (pH = 7.4): 3.2423384
• Log P: 3.2423384
• Molar Refractivity: 114.1984 cm^3
• Polarizability: 45.61333 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -11 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.01 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.448(lit.)

Safety Information

• RTECS: AU8420000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Impurities: <1% diethylene glycol monobutyl ether
• Linear Formula: [-CH2CH2CO2(CH2CH2O)2(CH2)3CH3]2

DETAILS

Sigma Aldrich - 421014

Application
Plasticizer
Packaging
2 L in glass bottle
500 mL in poly bottle