2-(4-nonylphenoxymethyl)oxirane

• ChemBase ID: 150773
• Molecular Formular: C18H28O2
• Molecular Mass: 276.41372
• Monoisotopic Mass: 276.20893014
• SMILES: CCCCCCCCCc1ccc(cc1)OCC1CO1
• Canonical SMILES: CCCCCCCCCc1ccc(cc1)OCC1CO1
• InChI: InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)19-14-18-15-20-18/h10-13,18H,2-9,14-15H2,1H3
• InChIKey: AVKQYWUBGXNBCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nonylphenoxymethyl)oxirane
• IUPAC Traditional name: 2-(4-nonylphenoxymethyl)oxirane
• Synonyms: Glycidyl 4-nonylphenyl ether; 4-壬基苯缩水甘油醚

Database IDs

• CAS Number: 6178-32-1
• EC Number: 228-224-6
• MDL Number: MFCD00274209
• PubChem SID: 24866917; 162244933
• PubChem CID: 61374

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.726812
• LogD (pH = 7.4): 5.726812
• Log P: 5.726812
• Molar Refractivity: 83.1151 cm^3
• Polarizability: 33.006027 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 312 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.978 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.509(lit.)
• Viscosity: 90-130 cSt(25 °C, Ubbelohde)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 38-40-43
• Safety Statements: 23-26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H351
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: technical grade
• Impurities: ≤10 ppm free epichlorohydrin
• Mol. Weight: mol wt 300-325 g/epoxide by perchloric acid method
• Empirical Formula (Hill Notation): C18H28O2

DETAILS

Sigma Aldrich - 430277

Application
Reactive chemical intermediate in epoxide and other polymer systems.
To control hydrophobic/hydrophilic balance in the synthesis of polymers, improves wetting and adhesion to specific substrates.
Packaging
100 mL in glass bottle