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

• ChemBase ID: 130582
• Molecular Formular: C11H20O
• Molecular Mass: 168.2759
• Monoisotopic Mass: 168.15141526
• SMILES: C[C@@]12CC[C@@H](C1(C)C)C[C@@]2(C)O
• Canonical SMILES: C[C@]12CC[C@@H](C2(C)C)C[C@@]1(C)O
• InChI: InChI=1S/C11H20O/c1-9(2)8-5-6-10(9,3)11(4,12)7-8/h8,12H,5-7H2,1-4H3/t8-,10-,11-/m1/s1
• InChIKey: LFYXNXGVLGKVCJ-FBIMIBRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4R)-1,2,7,7-tetramethylbicyclo[2.2.1]heptan-2-ol
• IUPAC Traditional name: 2-methylisoborneol
• Synonyms: 2-Methylisoborneol solution; (1R-外型)-1,2,7,7-四甲基双环[2.2.1]庚-2-醇; 2-甲基异冰片 溶液

Database IDs

• CAS Number: 2371-42-8
• EC Number: 200-659-6
• MDL Number: MFCD00082463
• PubChem SID: 24896888; 162224860
• PubChem CID: 11062802

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2700343
• LogD (pH = 7.4): 2.2700346
• Log P: 2.2700346
• Molar Refractivity: 49.9525 cm^3
• Polarizability: 20.156242 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 11 °C; 51.8 °F

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1230
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25
• Safety Statements: 7-16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301 + H311 + H331-H370
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1230 3/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (GC)
• Concentration: ~10 mg/mL in methanol

DETAILS

Sigma Aldrich - M3933

Other Notes
真菌代谢物，会在公共给水中产生土腥味。
包装
1 mL in poly tube