(1S,2S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

• ChemBase ID: 295258
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: C[C@]12CCC(C1(C)C)C[C@@H]2O
• Canonical SMILES: O[C@H]1CC2C([C@]1(C)CC2)(C)C
• InChI: InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7?,8-,10+/m0/s1
• InChIKey: DTGKSKDOIYIVQL-DXEWVWIPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
• IUPAC Traditional name: (1S,2S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
• Synonyms: (-)-Borneol; (-)-冰片

Database IDs

• CAS Number: 464-45-9
• EC Number: 207-353-1
• MDL Number: MFCD00003759
• Beilstein Number: 3587558
• Merck Index: 141338
• PubChem SID: 180680789
• PubChem CID: 12242815

CALCULATED PROPERTIES

• Acid pKa: 19.604824
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9894578
• LogD (pH = 7.4): 1.9894578
• Log P: 1.9894578
• Molar Refractivity: 45.3143 cm^3
• Polarizability: 18.31186 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208-211°C
• Boiling Point: 210°C
• Flash Point: 65°C(149°F)
• Optical Rotation: -36 (c=5 in ethanol)

Safety Information

• RTECS: DT5095000
• European Hazard Symbols: Flammable (F)
• UN Number: UN1312
• Hazard Class: 4.1
• Packing Group: III
• Risk Statements: 11
• Safety Statements: 16
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Hazard statements: H228
• GHS Precautionary statements: P210-P241-P280-P240-P370+P378A

Product Information

• Purity: 97+%