1,10-bis(2-butoxyethyl) decanedioate

• ChemBase ID: 139029
• Molecular Formular: C22H42O6
• Molecular Mass: 402.56528
• Monoisotopic Mass: 402.29813906
• SMILES: CCCCOCCOC(=O)CCCCCCCCC(=O)OCCOCCCC
• Canonical SMILES: CCCCOCCOC(=O)CCCCCCCCC(=O)OCCOCCCC
• InChI: InChI=1S/C22H42O6/c1-3-5-15-25-17-19-27-21(23)13-11-9-7-8-10-12-14-22(24)28-20-18-26-16-6-4-2/h3-20H2,1-2H3
• InChIKey: KZBSIGKPGIZQJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,10-bis(2-butoxyethyl) decanedioate
• IUPAC Traditional name: 1,10-bis(2-butoxyethyl) decanedioate
• Synonyms: Bis(2-butoxyethyl) sebacate; 癸二酸双(2-丁氧基乙基)酯

Database IDs

• CAS Number: 141-19-5
• EC Number: 205-467-6
• MDL Number: MFCD00072271
• PubChem SID: 24869648; 162233280
• PubChem CID: 67329

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.114564
• LogD (pH = 7.4): 5.114564
• Log P: 5.114564
• Molar Refractivity: 110.5154 cm^3
• Polarizability: 44.177193 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >113 °C; >235.4 °F
• Density: 0.971 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.447(lit.)

Safety Information

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

Product Information

• Grade: technical grade
• Impurities: 10% polyalkyl substitution groups
• Linear Formula: [-(CH2)4CO2CH2CH2O(CH2)3CH3]2

DETAILS

Sigma Aldrich - 460109

Application
Plasticizer