hex-2-en-1-yl propanoate

• ChemBase ID: 110705
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: CCC/C=C/COC(=O)CC
• Canonical SMILES: CCC/C=C/COC(=O)CC
• InChI: InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h6-7H,3-5,8H2,1-2H3
• InChIKey: LPWKTEHEFDVAQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-2-en-1-yl propanoate
• IUPAC Traditional name: hex-2-en-1-yl propanoate
• Synonyms: trans-2-HEXENYLPROPIONATE

Database IDs

• CAS Number: 53398-80-4
• PubChem SID: 162089261
• PubChem CID: 5352463

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6301064
• LogD (pH = 7.4): 2.6301064
• Log P: 2.6301064
• Molar Refractivity: 46.0779 cm^3
• Polarizability: 17.827818 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05215987

MP Biomedicals Rare Chemical collection