[(1R,7R)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]decan-8-yl]methanol

• ChemBase ID: 151499
• Molecular Formular: C12H20O2
• Molecular Mass: 196.286
• Monoisotopic Mass: 196.14632988
• SMILES: C1[C@@H]2CC([C@H]1C1C2CC(C1)CO)CO
• Canonical SMILES: OCC1CC2C(C1)[C@@H]1C[C@H]2C(C1)CO
• InChI: InChI=1S/C12H20O2/c13-5-7-1-10-8-3-9(6-14)11(4-8)12(10)2-7/h7-14H,1-6H2/t7?,8-,9?,10?,11-,12?/m0/s1
• InChIKey: ZFZDWMXUMXACHS-IACGZSPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,7R)-4-(hydroxymethyl)tricyclo[5.2.1.0^2,^6]decan-8-yl]methanol
• IUPAC Traditional name: [(1R,7R)-4-(hydroxymethyl)tricyclo[5.2.1.0^2,^6]decan-8-yl]methanol
• Synonyms: Tricyclo[5.2.1.02,6]decane-4,8-dimethanol; 4,8-Bis(hydroxymethyl)tricyclo[5.2.1.02,6]decane, mixture of isomers; 4,8-双(羟甲基)三环[5.2.1.02,6]癸烷，异构体混合物; 三环[5.2.1.02,6]癸烷-4,8-二甲醇

Database IDs

• CAS Number: 26896-48-0
• EC Number: 248-096-5
• MDL Number: MFCD00151166
• PubChem SID: 162245652; 24891791
• PubChem CID: 10921470

CALCULATED PROPERTIES

• Acid pKa: 17.567074
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.744625
• LogD (pH = 7.4): 0.744625
• Log P: 0.744625
• Molar Refractivity: 54.9966 cm^3
• Polarizability: 21.884403 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >113 °C; >235.4 °F
• Refractive Index: n20/D 1.528(lit.)

Safety Information

• RTECS: PC0475000
• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C12H20O2

DETAILS

Sigma Aldrich - B45909

Packaging
100, 500 g in glass bottle