1,6-bis(2-methoxyethyl) hexanedioate

• ChemBase ID: 104090
• Molecular Formular: C12H22O6
• Molecular Mass: 262.29948
• Monoisotopic Mass: 262.14163842
• SMILES: COCCOC(=O)CCCCC(=O)OCCOC
• Canonical SMILES: COCCOC(=O)CCCCC(=O)OCCOC
• InChI: InChI=1S/C12H22O6/c1-15-7-9-17-11(13)5-3-4-6-12(14)18-10-8-16-2/h3-10H2,1-2H3
• InChIKey: GVRNUDCCYWKHMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-bis(2-methoxyethyl) hexanedioate
• IUPAC Traditional name: 1,6-bis(2-methoxyethyl) hexanedioate
• Synonyms: Di[2-methoxyethyl] adipate; ADIPIC ACID bis(2-METHOXYETHYL) ESTER; Adipic acid bis(2-methoxyethyl) ester; Bis(2-methoxyethyl) adipate; 己二酸双(2-甲氧基乙基)酯

Database IDs

• CAS Number: 106-00-3
• EC Number: 203-352-5
• MDL Number: MFCD00041905
• PubChem SID: 162090766
• PubChem CID: 66046

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.68849146
• LogD (pH = 7.4): 0.68849146
• Log P: 0.68849146
• Molar Refractivity: 64.3642 cm^3
• Polarizability: 25.854862 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 190°C/11mm
• Density: 1.01 g/ml; 1.08 g/mL at 25 °C(lit.)
• Refractive Index: 1.4425

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: III
• Australian Hazchem: 2X
• Emergency Response Guidebook(ERG) Number: 171
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98%; 98%
• Empirical Formula (Hill Notation): C12H22O6

DETAILS

MP Biomedicals - 02154717

(Di[2-methoxyethyl] adipate) 1 ml = approx. 1.08 g.