1,6-bis(2-ethoxyethyl) hexanedioate

• ChemBase ID: 9411
• Molecular Formular: C14H26O6
• Molecular Mass: 290.35264
• Monoisotopic Mass: 290.17293855
• SMILES: C(OC(=O)CCCCC(=O)OCCOCC)COCC
• Canonical SMILES: CCOCCOC(=O)CCCCC(=O)OCCOCC
• InChI: InChI=1S/C14H26O6/c1-3-17-9-11-19-13(15)7-5-6-8-14(16)20-12-10-18-4-2/h3-12H2,1-2H3
• InChIKey: NJEMMCIKSMMBDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-bis(2-ethoxyethyl) hexanedioate
• IUPAC Traditional name: 1,6-bis(2-ethoxyethyl) hexanedioate
• Synonyms: Bis(2-ethoxyethyl) adipate; Bis(2-ethoxyethyl)adipate; 双(2-乙氧基乙基)己二酸酯

Database IDs

• CAS Number: 109-44-4
• EC Number: 203-673-0
• MDL Number: MFCD00041926
• PubChem SID: 160972718; 24878397
• PubChem CID: 7987

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4021074
• LogD (pH = 7.4): 1.4021074
• Log P: 1.4021074
• Molar Refractivity: 73.8614 cm^3
• Polarizability: 29.507332 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 164-166 °C/4 mmHg(lit.); 164-166°C/4mm
• Density: 1.038 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4410(lit.)

Safety Information

• RTECS: AU9300000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: true
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: (-CH2CH2CO2CH2CH2OC2H5)2