2-isothiocyanato-6-methylheptane

• ChemBase ID: 52153
• Molecular Formular: C9H17NS
• Molecular Mass: 171.30298
• Monoisotopic Mass: 171.10817055
• SMILES: CC(CCCC(C)C)N=C=S
• Canonical SMILES: CC(N=C=S)CCCC(C)C
• InChI: InChI=1S/C9H17NS/c1-8(2)5-4-6-9(3)10-7-11/h8-9H,4-6H2,1-3H3
• InChIKey: DIYVEJXQDMOGEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isothiocyanato-6-methylheptane
• IUPAC Traditional name: 2-isothiocyanato-6-methylheptane
• Synonyms: 6-Methyl-2-heptyl isothiocyanate

Database IDs

• CAS Number: 194086-70-9
• MDL Number: MFCD00060392
• PubChem SID: 162056916
• PubChem CID: 2759852

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9862804
• LogD (pH = 7.4): 3.9862804
• Log P: 3.9862804
• Molar Refractivity: 53.3721 cm^3
• Polarizability: 21.221073 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103°C /20mm
• Density: 0.90

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 99%