2-butoxyethyl octadec-9-enoate

• ChemBase ID: 150838
• Molecular Formular: C24H46O3
• Molecular Mass: 382.62024
• Monoisotopic Mass: 382.34469533
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCCOCCCC
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCCOCCCC
• InChI: InChI=1S/C24H46O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(25)27-23-22-26-21-6-4-2/h12-13H,3-11,14-23H2,1-2H3
• InChIKey: LBUOSVPOVIEPLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butoxyethyl octadec-9-enoate
• IUPAC Traditional name: 2-butoxyethyl octadec-9-enoate
• Synonyms: 2-Butoxyethyl oleate; 2-丁氧乙基油酸酯

Database IDs

• CAS Number: 109-39-7
• EC Number: 203-669-9
• MDL Number: MFCD00152306
• PubChem SID: 162244998; 24869662
• PubChem CID: 5365031

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.206616
• LogD (pH = 7.4): 8.206616
• Log P: 8.206616
• Molar Refractivity: 117.0884 cm^3
• Polarizability: 46.16619 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: hexane, toluene, ethanol and acetone: soluble; water and propylene glycol: insoluble
• Flash Point: >113 °C; >235.4 °F
• Density: 0.89 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.455(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: CH3(CH2)7CH=CH(CH2)7CO2CH2CH2O(CH2)3CH3

DETAILS

Sigma Aldrich - 460206

Application
Plasticizer
Packaging
100 mL in glass bottle