2,5-bis(hexyloxy)benzene-1,4-dicarbaldehyde

• ChemBase ID: 135581
• Molecular Formular: C20H30O4
• Molecular Mass: 334.4498
• Monoisotopic Mass: 334.21440944
• SMILES: CCCCCCOc1cc(c(cc1C=O)OCCCCCC)C=O
• Canonical SMILES: CCCCCCOc1cc(C=O)c(cc1C=O)OCCCCCC
• InChI: InChI=1S/C20H30O4/c1-3-5-7-9-11-23-19-13-18(16-22)20(14-17(19)15-21)24-12-10-8-6-4-2/h13-16H,3-12H2,1-2H3
• InChIKey: QNZNMVAGYIDUKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-bis(hexyloxy)benzene-1,4-dicarbaldehyde
• IUPAC Traditional name: 2,5-bis(hexyloxy)benzene-1,4-dicarbaldehyde
• Synonyms: 2,5-Bis(hexyloxy)terephthalaldehyde; 2,5-双(己氧基)对苯二甲醛

Database IDs

• CAS Number: 151903-52-5
• MDL Number: MFCD03427236
• PubChem SID: 24879891; 162229855
• PubChem CID: 640221

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.5089808
• LogD (pH = 7.4): 5.5089808
• Log P: 5.5089808
• Molar Refractivity: 98.3036 cm^3
• Polarizability: 37.568462 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 75.0-77.2 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: [CH3(CH2)5O]2C6H2(CHO)2