3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate

• ChemBase ID: 107962
• Molecular Formular: C14H24O2
• Molecular Mass: 224.33916
• Monoisotopic Mass: 224.17763001
• SMILES: CC(C)C(=O)OC(C)(CCC=C(C)C)C=C
• Canonical SMILES: C=CC(OC(=O)C(C)C)(CCC=C(C)C)C
• InChI: InChI=1S/C14H24O2/c1-7-14(6,10-8-9-11(2)3)16-13(15)12(4)5/h7,9,12H,1,8,10H2,2-6H3
• InChIKey: JZIARAQCPRDGAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate
• IUPAC Traditional name: 3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate
• Synonyms: LINALYL ISOBUTYRATE

Database IDs

• CAS Number: 78-35-3
• PubChem SID: 162094013
• PubChem CID: 6532

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.33214
• LogD (pH = 7.4): 4.33214
• Log P: 4.33214
• Molar Refractivity: 68.5595 cm^3
• Polarizability: 26.80818 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05205601

MP Biomedicals Rare Chemical collection