2-methyldecanenitrile

• ChemBase ID: 169481
• Molecular Formular: C11H21N
• Molecular Mass: 167.29114
• Monoisotopic Mass: 167.16739968
• SMILES: CC(CCCCCCCC)C#N
• Canonical SMILES: CCCCCCCCC(C#N)C
• InChI: InChI=1S/C11H21N/c1-3-4-5-6-7-8-9-11(2)10-12/h11H,3-9H2,1-2H3
• InChIKey: XPCSGXMQGQGBKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyldecanenitrile
• IUPAC Traditional name: 2-methyldecanenitrile
• Synonyms: 2-Methyldecanenitrile; 2-Cyanodecane; Frutonile

Database IDs

• CAS Number: 69300-15-8
• PubChem SID: 162263613
• PubChem CID: 3017923

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.190106
• LogD (pH = 7.4): 4.190106
• Log P: 4.190106
• Molar Refractivity: 53.0314 cm^3
• Polarizability: 20.854939 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Hexanes

DETAILS

Toronto Research Chemicals - F810200

Frutonile is used in the perfume composition.

REFERENCES

• Sell, C.S., et al.: Perfumer & Flavorist, 7, 14 (1983)