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

• ChemBase ID: 110481
• Molecular Formular: C19H34O2
• Molecular Mass: 294.47206
• Monoisotopic Mass: 294.25588033
• SMILES: CCCCCCCCC(=O)OC/C=C(\C)/CCC=C(C)C
• Canonical SMILES: CCCCCCCCC(=O)OC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C19H34O2/c1-5-6-7-8-9-10-14-19(20)21-16-15-18(4)13-11-12-17(2)3/h12,15H,5-11,13-14,16H2,1-4H3
• InChIKey: WVOMTKJRDMPOCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethylocta-2,6-dien-1-yl nonanoate
• IUPAC Traditional name: 3,7-dimethylocta-2,6-dien-1-yl nonanoate
• Synonyms: GERANYL PELARGONATE

Database IDs

• CAS Number: 68039-29-2
• EC Number: 268-247-9
• PubChem SID: 162096457
• PubChem CID: 6437207

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.3114567
• LogD (pH = 7.4): 6.3114567
• Log P: 6.3114567
• Molar Refractivity: 92.5665 cm^3
• Polarizability: 36.036095 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05215196

MP Biomedicals Rare Chemical collection