(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane

• ChemBase ID: 295640
• Molecular Formular: C10H18
• Molecular Mass: 138.24992
• Monoisotopic Mass: 138.14085058
• SMILES: CC1CC[C@H]2C[C@@H]1C2(C)C
• Canonical SMILES: CC1CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3/t7?,8-,9-/m0/s1
• InChIKey: XOKSLPVRUOBDEW-NPPUSCPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane
• IUPAC Traditional name: (1S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane
• Synonyms: Pinane, endo + exo; 蒎烷, endo + exo

Database IDs

• CAS Number: 473-55-2
• EC Number: 207-467-1
• MDL Number: MFCD00078047
• Beilstein Number: 5237941
• PubChem SID: 180681171
• PubChem CID: 17755566

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2072408
• LogD (pH = 7.4): 3.2072408
• Log P: 3.2072408
• Molar Refractivity: 43.8723 cm^3
• Polarizability: 17.72628 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -53°C
• Boiling Point: 168°C
• Flash Point: 42°C(108°F)
• Density: 0.857

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: UN3295
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-51/53
• Safety Statements: 61
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS09
• GHS Hazard statements: H226-H411-H401
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 99%