4-pentylphenyl 4-propylbenzoate

• ChemBase ID: 141420
• Molecular Formular: C21H26O2
• Molecular Mass: 310.42994
• Monoisotopic Mass: 310.19328007
• SMILES: CCCCCc1ccc(cc1)OC(=O)c1ccc(cc1)CCC
• Canonical SMILES: CCCCCc1ccc(cc1)OC(=O)c1ccc(cc1)CCC
• InChI: InChI=1S/C21H26O2/c1-3-5-6-8-18-11-15-20(16-12-18)23-21(22)19-13-9-17(7-4-2)10-14-19/h9-16H,3-8H2,1-2H3
• InChIKey: WNBFPAKRCJNBBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-pentylphenyl 4-propylbenzoate
• IUPAC Traditional name: 4-pentylphenyl 4-propylbenzoate
• Synonyms: 4-Pentylphenyl 4-propylbenzoate; 4-丙基苯甲酸对戊基苯酚酯

Database IDs

• CAS Number: 50649-60-0
• EC Number: 256-684-8
• MDL Number: MFCD00041941
• PubChem SID: 162235654; 24884761
• PubChem CID: 170879

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.328936
• LogD (pH = 7.4): 7.328936
• Log P: 7.328936
• Molar Refractivity: 95.5493 cm^3
• Polarizability: 37.0916 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 0.989 g/mL at 25 °C
• Refractive Index: n20/D 1.543

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318-H413
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C21H26O2

DETAILS

Sigma Aldrich - 665738

Packaging
5 g in glass bottle