methyl 4-[3-(3-formylphenoxy)propoxy]benzoate

• ChemBase ID: 43920
• Molecular Formular: C18H18O5
• Molecular Mass: 314.33252
• Monoisotopic Mass: 314.11542368
• SMILES: C(=O)(c1ccc(cc1)OCCCOc1cc(C=O)ccc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)OCCCOc1cccc(c1)C=O
• InChI: InChI=1S/C18H18O5/c1-21-18(20)15-6-8-16(9-7-15)22-10-3-11-23-17-5-2-4-14(12-17)13-19/h2,4-9,12-13H,3,10-11H2,1H3
• InChIKey: JHPGIJXWQOMDPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[3-(3-formylphenoxy)propoxy]benzoate
• IUPAC Traditional name: methyl 4-[3-(3-formylphenoxy)propoxy]benzoate
• Synonyms: methyl 4-[3-(3-formylphenoxy)propoxy]benzenecarboxylate; Methyl 4-[3-(3-formylphenoxy)propoxy]-benzenecarboxylate; Methyl 4-[3-(3-formylphenoxy)propoxy]benzoate

Database IDs

• CAS Number: 937601-98-4
• MDL Number: MFCD08689779
• PubChem SID: 162048683
• PubChem CID: 18526190

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2355633
• LogD (pH = 7.4): 3.2355633
• Log P: 3.2355633
• Molar Refractivity: 86.5481 cm^3
• Polarizability: 33.120937 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73 °C; 71-73°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%