dec-9-en-1-yl acetate

• ChemBase ID: 110135
• Molecular Formular: C12H22O2
• Molecular Mass: 198.30188
• Monoisotopic Mass: 198.16197994
• SMILES: CC(=O)OCCCCCCCCC=C
• Canonical SMILES: C=CCCCCCCCCOC(=O)C
• InChI: InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3H,1,4-11H2,2H3
• InChIKey: PIQXMYAEJSMANF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dec-9-en-1-yl acetate
• IUPAC Traditional name: 9-decen-1-ol, acetate
• Synonyms: 9-DECENYLACETATE

Database IDs

• CAS Number: 50816-18-7
• PubChem SID: 162095574
• PubChem CID: 39801

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6098714
• LogD (pH = 7.4): 3.6098714
• Log P: 3.6098714
• Molar Refractivity: 58.9365 cm^3
• Polarizability: 23.35703 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213879

MP Biomedicals Rare Chemical collection