(1S,2R,3S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diol

• ChemBase ID: 142785
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: C[C@]12CC[C@H](C1(C)C)[C@@H]([C@@H]2O)O
• Canonical SMILES: O[C@@H]1[C@H](O)[C@@]2(C([C@H]1CC2)(C)C)C
• InChI: InChI=1S/C10H18O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-8,11-12H,4-5H2,1-3H3/t6-,7-,8-,10+/m0/s1
• InChIKey: AYEOSGBMQHXVER-AZQAYCESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,3S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diol
• IUPAC Traditional name: (1S,2R,3S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diol
• Synonyms: (±)-exo,exo-2,3-Camphanediol; (±)-外,外-2,3-莰烷二醇

Database IDs

• CAS Number: 56614-57-4
• MDL Number: MFCD07784411
• PubChem SID: 24884373; 162237011
• PubChem CID: 21626088

CALCULATED PROPERTIES

• Acid pKa: 13.528089
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.992508
• LogD (pH = 7.4): 0.9925077
• Log P: 0.992508
• Molar Refractivity: 46.5988 cm^3
• Polarizability: 18.930742 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262-268 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H18O2

DETAILS

Sigma Aldrich - 658731

Packaging
1 g in glass bottle