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

• ChemBase ID: 103076
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: CC1(C)[C@@]2(CC[C@H]1C[C@H]2O)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+/m0/s1
• InChIKey: DTGKSKDOIYIVQL-QXFUBDJGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 507-70-0; 464-45-9
• EC Number: 208-080-0; 207-353-1
• MDL Number: MFCD00066426; MFCD00003759
• Beilstein Number: 2038053
• PubChem SID: 24848391; 162090266; 24855169; 24849586; 24892028
• PubChem CID: 1201518

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

• Apperance: Powder
• Melting Point: 205-208 °C; 205-209 °C; 206-208 °C(lit.)
• Boiling Point: 210 °C(lit.)
• Flash Point: 149 °F; 65 °C
• Vapor Pressure: 33.5 mmHg ( 25 °C)
• Vapor Density: 5.31 (vs air)
• Optical Rotation: [α]20/D -34±2°, c = 5% in ethanol; [α]20/D -35.3°, c = 5 in ethanol; [α]20/D -35.6°, c = 5 in ethanol
• Hydrophobicity(logP): 3.099

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: DT5095000; ED7000000
• European Hazard Symbols: Flammable (F); Irritant (Xi); Harmful (Xn)
• UN Number: 1312
• German water hazard class: 2; 3
• Hazard Class: 4.1
• Packing Group: 3
• Risk Statements: 11-22; 11-43
• Safety Statements: 16-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H228-H317
• GHS Precautionary statements: P210-P280
• Personal Protective Equipment: Eyeshields, Faceshields, 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: ~75%; ~75% (GC); ≥95.0% (sum of enantiomers, GC); ≥99.0% (sum of enantiomers, GC); 95%; 97%; 99%
• Grade: analytical standard, for terpene analysis; purum; technical
• Optical Purity: enantiomeric ratio: ≥96:4 (GC)
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H18O

DETAILS

MP Biomedicals - 02150513

Crystalline

Sigma Aldrich - 139114

Packaging
25, 100, 500 g in poly bottle

Sigma Aldrich - 251925

Packaging
25 g in poly bottle