(1R,2R,4R,7R)-9,9-dimethyl-3,8,10-trioxatricyclo[5.3.0.02,4]dec-5-ene

• ChemBase ID: 146832
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: CC1(O[C@@H]2C=C[C@@H]3[C@H]([C@@H]2O1)O3)C
• Canonical SMILES: CC1(C)O[C@H]2[C@@H](O1)[C@@H]1O[C@@H]1C=C2
• InChI: InChI=1S/C9H12O3/c1-9(2)11-6-4-3-5-7(10-5)8(6)12-9/h3-8H,1-2H3/t5-,6-,7-,8-/m1/s1
• InChIKey: GAUDXMCZQNKKEF-WCTZXXKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4R,7R)-9,9-dimethyl-3,8,10-trioxatricyclo[5.3.0.0^2,^4]dec-5-ene
• IUPAC Traditional name: (1R,2R,4R,7R)-9,9-dimethyl-3,8,10-trioxatricyclo[5.3.0.0^2,^4]dec-5-ene
• Synonyms: [3aR-(3aα,5aβ,6aβ,6bα)]-3a,5a,6a,6b-Tetrahydro-2,2-dimethyloxireno[e]-1,3-benzodioxole; [3aR-(3aα,5aβ,6aβ,6bα)]-3a,5a,6a,6b-四氢-2,2-二甲基环氧乙烯并[e]-1,3-苯并间二氧杂环戊烯

Database IDs

• CAS Number: 145107-27-3
• MDL Number: MFCD01863543
• PubChem SID: 24872615; 162241024
• PubChem CID: 10909948

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8700041
• LogD (pH = 7.4): 0.8700041
• Log P: 0.8700041
• Molar Refractivity: 42.8655 cm^3
• Polarizability: 16.990253 Å^3
• Polar Surface Area: 30.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 79 °C/1.5 mmHg(lit.)
• Flash Point: 197.6 °F; 92 °C
• Density: 1.101 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.476(lit.)
• Optical Rotation: [α]18/D -56°, c = 1.3 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: -20°C

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C9H12O3

DETAILS

Sigma Aldrich - 490881

Packaging
500 mg in glass bottle