4-(pentyloxy)benzaldehyde

• ChemBase ID: 25910
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: O=Cc1ccc(cc1)OCCCCC
• Canonical SMILES: CCCCCOc1ccc(cc1)C=O
• InChI: InChI=1S/C12H16O2/c1-2-3-4-9-14-12-7-5-11(10-13)6-8-12/h5-8,10H,2-4,9H2,1H3
• InChIKey: YAPVGSXODFOBBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pentyloxy)benzaldehyde
• IUPAC Traditional name: 4-(pentyloxy)benzaldehyde
• Synonyms: 4-n-Amyloxybenzaldehyde; 4-n-Pentyloxybenzaldehyde; 4-(Pentyloxy)benzaldehyde; 4-正戊氧基苯甲醛

Database IDs

• CAS Number: 5736-91-4
• EC Number: 227-250-5
• MDL Number: MFCD00014135
• Beilstein Number: 642040
• PubChem SID: 160989217
• PubChem CID: 79815

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2965446
• LogD (pH = 7.4): 3.2965446
• Log P: 3.2965446
• Molar Refractivity: 57.5798 cm^3
• Polarizability: 22.10682 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 144-147°C/1mm
• Density: 1.019
• Refractive Index: 1.5340

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• TSCA Listed: false; 是

Product Information

• Purity: 95+%; 97%