methyl 4-(octyloxy)benzoate

• ChemBase ID: 87643
• Molecular Formular: C16H24O3
• Molecular Mass: 264.35996
• Monoisotopic Mass: 264.17254463
• SMILES: O(C(=O)c1ccc(cc1)OCCCCCCCC)C
• Canonical SMILES: CCCCCCCCOc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C16H24O3/c1-3-4-5-6-7-8-13-19-15-11-9-14(10-12-15)16(17)18-2/h9-12H,3-8,13H2,1-2H3
• InChIKey: JCVLYBQFVTYGKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(octyloxy)benzoate
• IUPAC Traditional name: methyl 4-(octyloxy)benzoate
• Synonyms: 4-n-Octyloxybenzoic acid methyl ester; Methyl 4-n-octyloxybenzoate; Methyl 4-octyloxybenzoate 99+%; 4-正辛氧基苯甲酸甲酯

Database IDs

• CAS Number: 62435-37-4
• MDL Number: MFCD00070805
• Beilstein Number: 3547820
• PubChem SID: 162074683
• PubChem CID: 2736917

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.921225
• LogD (pH = 7.4): 4.921225
• Log P: 4.921225
• Molar Refractivity: 76.8241 cm^3
• Polarizability: 30.154114 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-37°C; 35-37°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 98%