propyl pentanoate

• ChemBase ID: 111152
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: CCCCC(=O)OCCC
• Canonical SMILES: CCCCC(=O)OCCC
• InChI: InChI=1S/C8H16O2/c1-3-5-6-8(9)10-7-4-2/h3-7H2,1-2H3
• InChIKey: ROJKPKOYARNFNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl pentanoate
• IUPAC Traditional name: dipropyl acetate
• Synonyms: n-PROPYL VALERATE

Database IDs

• CAS Number: 141-06-0
• PubChem SID: 162103026
• PubChem CID: 67328

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.391552
• LogD (pH = 7.4): 2.391552
• Log P: 2.391552
• Molar Refractivity: 40.5143 cm^3
• Polarizability: 16.228813 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05217951

MP Biomedicals Rare Chemical collection