1,6-bis(2-butoxyethyl) hexanedioate

• ChemBase ID: 138893
• Molecular Formular: C18H34O6
• Molecular Mass: 346.45896
• Monoisotopic Mass: 346.23553881
• SMILES: CCCCOCCOC(=O)CCCCC(=O)OCCOCCCC
• Canonical SMILES: CCCCOCCOC(=O)CCCCC(=O)OCCOCCCC
• InChI: InChI=1S/C18H34O6/c1-3-5-11-21-13-15-23-17(19)9-7-8-10-18(20)24-16-14-22-12-6-4-2/h3-16H2,1-2H3
• InChIKey: IHTSDBYPAZEUOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-bis(2-butoxyethyl) hexanedioate
• IUPAC Traditional name: 1,6-bis(2-butoxyethyl) hexanedioate
• Synonyms: Bis(2-butoxyethyl) adipate; 己二酸双(2-丁氧基乙)酯

Database IDs

• CAS Number: 141-18-4
• EC Number: 205-466-0
• MDL Number: MFCD00053796
• PubChem SID: 24869667; 162233144
• PubChem CID: 8837

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3362894
• LogD (pH = 7.4): 3.3362894
• Log P: 3.3362894
• Molar Refractivity: 92.1114 cm^3
• Polarizability: 36.833298 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: hexane, toluene, ethanol and acetone: soluble; water and propylene glycol: insoluble
• Flash Point: >113 °C; >235.4 °F
• Density: 0.996 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.444(lit.)

Safety Information

• RTECS: AU8450000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Grade: technical grade
• Impurities: 10% polyalkyl substitution groups
• Linear Formula: [-CH2CH2CO2CH2CH2O(CH2)3CH3]2

DETAILS

Sigma Aldrich - 460230

Application
Plasticizer