2-[(2-ethylhexyl)oxy]-5-methoxybenzene-1,4-dicarbaldehyde

• ChemBase ID: 151801
• Molecular Formular: C17H24O4
• Molecular Mass: 292.37006
• Monoisotopic Mass: 292.16745925
• SMILES: CCCCC(CC)COc1cc(c(cc1C=O)OC)C=O
• Canonical SMILES: CCCCC(COc1cc(C=O)c(cc1C=O)OC)CC
• InChI: InChI=1S/C17H24O4/c1-4-6-7-13(5-2)12-21-17-9-14(10-18)16(20-3)8-15(17)11-19/h8-11,13H,4-7,12H2,1-3H3
• InChIKey: UORXCQDFXKKDOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-ethylhexyl)oxy]-5-methoxybenzene-1,4-dicarbaldehyde
• IUPAC Traditional name: 2-[(2-ethylhexyl)oxy]-5-methoxybenzene-1,4-dicarbaldehyde
• Synonyms: 2-Methoxy-5-(2′-ethylhexyloxy)terephthalaldehyde; 2-甲氧基-5-(2′-乙基己氧基)对苯二甲醛

Database IDs

• CAS Number: 203251-22-3
• MDL Number: MFCD03427239
• PubChem SID: 24879894; 162245947
• PubChem CID: 4072343

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.105486
• LogD (pH = 7.4): 4.105486
• Log P: 4.105486
• Molar Refractivity: 84.3006 cm^3
• Polarizability: 32.04641 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54.1-60.8 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: CH3(CH2)3CH(CH2CH3)CH2OC6H2(CH=O)2OCH3

DETAILS

Sigma Aldrich - 560790

Application
Monomeric precursor for the light emitting polymer MEH-CN-PPV
Packaging
1 g in glass bottle
250 mg in glass bottle