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

• ChemBase ID: 295628
• 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+/m1/s1
• InChIKey: DTGKSKDOIYIVQL-VWHDNNRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
• IUPAC Traditional name: (1R,2R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
• Synonyms: exo-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol; ( )-Isoborneol; (+/-)异冰片醇

Database IDs

• CAS Number: 124-76-5
• EC Number: 204-713-4
• MDL Number: MFCD00074821
• Beilstein Number: 4126091
• Merck Index: 145128
• PubChem SID: 180681159
• PubChem CID: 512289

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: ca 210°C subl.
• Flash Point: 74°C(165°F)

Safety Information

• RTECS: NP7300000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%