4-pentylbenzaldehyde

• ChemBase ID: 112073
• Molecular Formular: C12H16O
• Molecular Mass: 176.25484
• Monoisotopic Mass: 176.12011513
• SMILES: CCCCCc1ccc(C=O)cc1
• Canonical SMILES: CCCCCc1ccc(cc1)C=O
• InChI: InChI=1S/C12H16O/c1-2-3-4-5-11-6-8-12(10-13)9-7-11/h6-10H,2-5H2,1H3
• InChIKey: NQVZPRUSNWNSQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-pentylbenzaldehyde
• IUPAC Traditional name: 4-pentylbenzaldehyde
• Synonyms: p-AMYLBENZALDEHYDE; 4-n-Amylbenzaldehyde; 4-n-Pentylbenzaldehyde; 4-正戊基苯甲醛

Database IDs

• CAS Number: 6853-57-2
• EC Number: 000-000-0
• MDL Number: MFCD00043599
• Beilstein Number: 1869642
• PubChem SID: 162097367
• PubChem CID: 23290

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9774442
• LogD (pH = 7.4): 3.9774442
• Log P: 3.9774442
• Molar Refractivity: 56.0872 cm^3
• Polarizability: 21.377762 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 142°C; 142-144°C/2mm
• Refractive Index: 1.5215

Safety Information

• Storage Warning: Air Sensitive
• TSCA Listed: 是

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05222424

MP Biomedicals Rare Chemical collection