(3R,3aR,6S,6aR)-3,6-dimethoxy-hexahydrofuro[3,2-b]furan

• ChemBase ID: 151196
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: CO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC
• Canonical SMILES: CO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC
• InChI: InChI=1S/C8H14O4/c1-9-5-3-11-8-6(10-2)4-12-7(5)8/h5-8H,3-4H2,1-2H3/t5-,6+,7-,8-/m1/s1
• InChIKey: MEJYDZQQVZJMPP-ULAWRXDQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3aR,6S,6aR)-3,6-dimethoxy-hexahydrofuro[3,2-b]furan
• IUPAC Traditional name: (3R,3aR,6S,6aR)-3,6-dimethoxy-hexahydrofuro[3,2-b]furan
• Synonyms: 1,4:3,6-Dianhydro-2,5-di-O-methyl-D-glucitol; 1,4:3,6-Dianhydrosorbitol 2,5-dimethyl ether; 2,5-Di-O-methyl-1,4:3,6-dianhydro-D-glucitol; Dimethyl isosorbide; Isosorbide dimethyl ether; 1,4:3,6-Dianhydro-D-glucitol dimethyl ether; 1,4:3,6-Dianhydro-D-sorbitol dimethyl ether; (3R,3aR,6S,6aR)-3,6-Dimethoxyhexahydrofuro[3,2-b]furan; 1,4:3,6-二脱水-2,5-二-O-甲基-D-葡糖醇; 1,4:3,6-二脱水山梨醇 2,5-二甲醚; 2,5-二-O-甲基-1,4:3,6-二脱水-D-葡糖醇; 异山梨醇二甲醚; 异山梨醇二甲醚; 异山梨酯二甲醚

Database IDs

• CAS Number: 5306-85-4
• EC Number: 226-159-8
• MDL Number: MFCD00064828
• Beilstein Number: 80854
• PubChem SID: 24854898; 162245353; 24881739
• PubChem CID: 62990

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.1203587
• LogD (pH = 7.4): -0.1203587
• Log P: -0.1203587
• Molar Refractivity: 40.8858 cm^3
• Polarizability: 16.865042 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -70°C
• Boiling Point: 93-95 °C/0.1 mmHg(lit.); 93-95°C/0.1mm
• Flash Point: 108°C(226°F); 120 °C; 248 °F
• Density: 1.15 g/mL at 25 °C(lit.); 1.165
• Refractive Index: 1.4620; n20/D 1.461(lit.); n20/D 1.462
• Optical Rotation: [α]21/D +96.1°, c = 2 in chloroform

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 95+%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C8H14O4

DETAILS

Sigma Aldrich - 247898

Packaging
25, 100 g in glass bottle