4-pentylphenyl 4-methylbenzoate

• ChemBase ID: 141032
• Molecular Formular: C19H22O2
• Molecular Mass: 282.37678
• Monoisotopic Mass: 282.16197994
• SMILES: CCCCCc1ccc(cc1)OC(=O)c1ccc(cc1)C
• Canonical SMILES: CCCCCc1ccc(cc1)OC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H22O2/c1-3-4-5-6-16-9-13-18(14-10-16)21-19(20)17-11-7-15(2)8-12-17/h7-14H,3-6H2,1-2H3
• InChIKey: OFNFLSYTTLXGBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-pentylphenyl 4-methylbenzoate
• IUPAC Traditional name: 4-pentylphenyl 4-methylbenzoate
• Synonyms: p-Pentylphenyl p-methylbenzoate; p-Amylphenyl p-toluate; 4-Pentylphenyl 4-methylbenzoate; 甲基苯甲酸对戊基苯酚酯; 4-甲基苯甲酸对戊基苯酚酯

Database IDs

• CAS Number: 50649-59-7
• EC Number: 256-683-2
• MDL Number: MFCD01076322
• PubChem SID: 162235268; 24884763
• PubChem CID: 6452229

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.439799
• LogD (pH = 7.4): 6.439799
• Log P: 6.439799
• Molar Refractivity: 86.3473 cm^3
• Polarizability: 33.40052 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 34-38 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3082 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C19H22O2

DETAILS

Sigma Aldrich - 665754

Packaging
1, 5 g in glass bottle