(1R,2R,4R)-2-methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane

• ChemBase ID: 152175
• Molecular Formular: C11H20O
• Molecular Mass: 168.2759
• Monoisotopic Mass: 168.15141526
• SMILES: C[C@@]12CC[C@@H](C1(C)C)C[C@H]2OC
• Canonical SMILES: CO[C@@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C
• InChI: InChI=1S/C11H20O/c1-10(2)8-5-6-11(10,3)9(7-8)12-4/h8-9H,5-7H2,1-4H3/t8-,9-,11+/m1/s1
• InChIKey: ZRHVOKYSOWTPIG-KKZNHRDASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4R)-2-methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
• IUPAC Traditional name: (1R,2R,4R)-2-methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
• Synonyms: exo-2-Methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane; (±)-Isobornyl methyl ether; 外型-2-甲氧基-1,7,7-三甲基二环[2.2.1]庚烷; (±)-异冰片基甲醚

Database IDs

• CAS Number: 5331-32-8
• EC Number: 226-228-2
• PubChem SID: 24881083; 162246320
• PubChem CID: 12859587

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6325843
• LogD (pH = 7.4): 2.6325843
• Log P: 2.6325843
• Molar Refractivity: 50.0655 cm^3
• Polarizability: 20.2304 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70 °C/10 mmHg(lit.)
• Flash Point: 141.8 °F; 61 °C
• Density: 0.921 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.462

Safety Information

• RTECS: DT5078000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3271
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3271 3/PG 3

Product Information

• Purity: ≥97.0% (GC)
• Empirical Formula (Hill Notation): C11H20O