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

• ChemBase ID: 297739
• Molecular Formular: C28H46O4
• Molecular Mass: 446.66244
• Monoisotopic Mass: 446.33960995
• SMILES: CC(C)CCCC(C)CCOc1cc(c(cc1C=O)OCCC(C)CCCC(C)C)C=O
• Canonical SMILES: O=Cc1cc(OCCC(CCCC(C)C)C)c(cc1OCCC(CCCC(C)C)C)C=O
• InChI: InChI=1S/C28H46O4/c1-21(2)9-7-11-23(5)13-15-31-27-17-26(20-30)28(18-25(27)19-29)32-16-14-24(6)12-8-10-22(3)4/h17-24H,7-16H2,1-6H3
• InChIKey: JMACLBZCZVVLDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-bis[(3,7-dimethyloctyl)oxy]benzene-1,4-dicarbaldehyde
• IUPAC Traditional name: 2,5-bis[(3,7-dimethyloctyl)oxy]benzene-1,4-dicarbaldehyde
• Synonyms: 2,5-Bis(3,7-dimethyloctyloxy)terephthalaldehyde; 2,5-双(3,7-二甲基辛基氧)对苯二醛

Database IDs

• CAS Number: 325461-35-6
• MDL Number: MFCD03427237
• PubChem SID: 180683270
• PubChem CID: 3653721

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 8.435331
• LogD (pH = 7.4): 8.435331
• Log P: 8.435331
• Molar Refractivity: 134.902 cm^3
• Polarizability: 52.31238 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%