2-[(3,7-dimethyloctyl)oxy]-5-methoxybenzene-1,4-dicarbaldehyde

• ChemBase ID: 145123
• Molecular Formular: C19H28O4
• Molecular Mass: 320.42322
• Monoisotopic Mass: 320.19875938
• SMILES: CC(C)CCCC(C)CCOc1cc(c(cc1C=O)OC)C=O
• Canonical SMILES: O=Cc1cc(OC)c(cc1OCCC(CCCC(C)C)C)C=O
• InChI: InChI=1S/C19H28O4/c1-14(2)6-5-7-15(3)8-9-23-19-11-16(12-20)18(22-4)10-17(19)13-21/h10-15H,5-9H2,1-4H3
• InChIKey: IPIUNLMDSXJBFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,7-dimethyloctyl)oxy]-5-methoxybenzene-1,4-dicarbaldehyde
• IUPAC Traditional name: 2-[(3,7-dimethyloctyl)oxy]-5-methoxybenzene-1,4-dicarbaldehyde
• Synonyms: 2-Methoxy-5-(3′,7′-dimethyloctyloxy)terephthalaldehyde; 2-甲氧基-5-(3′,7′-二甲基辛氧基)对苯二甲醛

Database IDs

• CAS Number: 207394-56-7
• MDL Number: MFCD03427238
• PubChem SID: 24879893; 162239333
• PubChem CID: 4465976

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.75912
• LogD (pH = 7.4): 4.75912
• Log P: 4.75912
• Molar Refractivity: 93.5272 cm^3
• Polarizability: 35.727306 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81.0-86.8 °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)2CH(CH2)3CH(CH3)CH2CH2OC6H2(CH=O)2OCH3

DETAILS

Sigma Aldrich - 560782

General description
Monomeric precursor for the light emitting polymer OC1C10-CN-PPV
Packaging
1 g in glass bottle