propyl 2-ethylhexanoate

• ChemBase ID: 295605
• Molecular Formular: C11H22O2
• Molecular Mass: 186.29118
• Monoisotopic Mass: 186.16197994
• SMILES: CCCCC(CC)C(=O)OCCC
• Canonical SMILES: CCCCC(C(=O)OCCC)CC
• InChI: InChI=1S/C11H22O2/c1-4-7-8-10(6-3)11(12)13-9-5-2/h10H,4-9H2,1-3H3
• InChIKey: IHIQOKFJGANDOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 2-ethylhexanoate
• IUPAC Traditional name: propyl 2-ethylhexanoate
• Synonyms: 2-Ethylhexanoic acid n-propyl ester; n-Propyl 2-ethylhexanoate; 2-乙基己酸正丙酯

Database IDs

• CAS Number: 172354-89-1
• MDL Number: MFCD00048820
• PubChem SID: 180681136
• PubChem CID: 222339

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8236754
• LogD (pH = 7.4): 3.8236754
• Log P: 3.8236754
• Molar Refractivity: 54.2908 cm^3
• Polarizability: 21.753212 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%