(1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

• ChemBase ID: 126209
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: O[C@H]1C[C@H]2CC[C@]1(C)C2(C)C
• Canonical SMILES: O[C@H]1C[C@@H]2C([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-WEDXCCLWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
• IUPAC Traditional name: (1R,2S,4R)-borneol
• Synonyms: Borneol; endo-(1R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol; (+)-Borneol; 内型-(1R)-1,7,7-三甲基二环[2.2.1]庚-2-醇; (+)-冰片

Database IDs

• CAS Number: 464-43-7; 507-70-0
• EC Number: 207-352-6
• MDL Number: MFCD00066427
• Beilstein Number: 2038056
• PubChem SID: 24866321; 162220550; 24849584
• PubChem CID: 6552009
• CHEBI ID: 15393
• CHEMBL: 486208
• Chemspider ID: 5026296
• KEGG ID: C01411
• Unique Ingredient Identifier: M89NIB437X
• Wikipedia Title: Borneol

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: 206-209 °C; 206-209 °C(lit.); 208°C
• Boiling Point: 213 °C
• Flash Point: 149 °F; 65 °C
• Density: 1.011 g/cm^3 (20 °C)
• Optical Rotation: [α]20/D +36°, c = 5 in ethanol; [α]20/D +37±2°, c = 5% in ethanol

Safety Information

• RTECS: ED7060000
• European Hazard Symbols: Flammable (F)
• UN Number: 1312
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 3
• Risk Statements: 11
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H228
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1312 4.1/PG 3

Pharmacology Properties

• Gene Information: human ... UGT1A4(54657)

Product Information

• Purity: ≥97.0% (sum of enantiomers, GC); 97%
• Grade: purum
• Optical Purity: enantiomeric ratio: ≥99:1 (GC)
• Empirical Formula (Hill Notation): C10H18O

DETAILS

Sigma Aldrich - 420247

Packaging
1 g in glass bottle