4-pentylphenyl 4-pentylbenzoate

• ChemBase ID: 140819
• Molecular Formular: C23H30O2
• Molecular Mass: 338.4831
• Monoisotopic Mass: 338.2245802
• SMILES: CCCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)CCCCC
• Canonical SMILES: CCCCCc1ccc(cc1)OC(=O)c1ccc(cc1)CCCCC
• InChI: InChI=1S/C23H30O2/c1-3-5-7-9-19-11-15-21(16-12-19)23(24)25-22-17-13-20(14-18-22)10-8-6-4-2/h11-18H,3-10H2,1-2H3
• InChIKey: VWDNHTVWLXZZEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-pentylphenyl 4-pentylbenzoate
• IUPAC Traditional name: 4-pentylphenyl 4-pentylbenzoate
• Synonyms: 4-Pentylphenyl 4-pentylbenzoate; 4-戊基苯甲酸-4-戊基苯酯

Database IDs

• CAS Number: 74305-48-9
• EC Number: 277-812-9
• MDL Number: MFCD01076318
• PubChem SID: 162235059; 24884762
• PubChem CID: 3018495

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.218073
• LogD (pH = 7.4): 8.218073
• Log P: 8.218073
• Molar Refractivity: 104.7513 cm^3
• Polarizability: 40.78402 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 34-38 °C

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C23H30O2

DETAILS

Sigma Aldrich - 665746

Packaging
5 g in glass bottle