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

• ChemBase ID: 158248
• Molecular Formular: C10H18
• Molecular Mass: 138.24992
• Monoisotopic Mass: 138.14085058
• SMILES: C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C
• Canonical SMILES: C[C@@H]1CC[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-CIUDSAMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane
• IUPAC Traditional name: (1S,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane
• Synonyms: (1S,2S)-2,6,6-Trimethylbicyclo[3.1.1]heptane; (1S)-(-)-trans-Pinane; (1S,2S)-2,6,6-三甲基双环[3.1.1]庚烷; (1S)-(-)-反式蒎烷

Database IDs

• CAS Number: 10281-53-5
• EC Number: 233-629-6
• MDL Number: MFCD00066421
• Beilstein Number: 2321791
• PubChem SID: 24887560; 162252384
• PubChem CID: 6429433

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

• Boiling Point: 165-167 °C(lit.)
• Flash Point: 118.4 °F; 48 °C
• Density: 0.854 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.461
• Optical Rotation: [α]20/D -17±1°, neat

Safety Information

• UN Number: 2319
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2319 3/PG 3

Product Information

• Purity: ≥98.5% (sum of enantiomers, GC)
• Grade: analytical standard, for terpene analysis
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H18