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Molecule
Isomannide
CAS: 641-74-7 · C6H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 641-74-7
- Molecular Formula
- C6H10O4
- Molecular Mass
- 146.14 g/mol
Identifiers
CAS Registry Number
641-74-7
SMILES
O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChI Key
KLDXJTOLSGUMSJ-KVTDHHQDSA-N
InChI
InChI=1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4-,5-,6-/m1/s1
Names and Synonyms
- Isomannide Common Name
- D-Mannitol, 1,4:3,6-dianhydro- Synonym
- Mannitol, 1,4:3,6-dianhydro-, D- Synonym
- 1,4:3,6-Dianhydro-D-mannitol Synonym
- Furo[3,2-b]furan, D-mannitol deriv. Synonym
- Isomannide Synonym
- (+)-Isomannide Synonym
- 1,4:3,6-Dianhydromannitol Synonym
- Dianhydromannitol Synonym
- NSC 270938 Synonym
- (3R,3aR,6R,6aR)-Hexahydrofuro[3,2-b]furan-3,6-diol Synonym
- D-Isomannide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.14 g/mol | CAS Common Chemistry |
| 146.142 g/mol | RDKit | |
| Canonical SMILES | OC1COC2C(O)COC12 | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4-,5-,6-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KLDXJTOLSGUMSJ-KVTDHHQDSA-N | CAS Common Chemistry |
| Melting Point | 88 °C | CAS Common Chemistry |
| Name | Isomannide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.92 Ų | RDKit |
| LogP | -1.4942000000000004 | RDKit |
| -1.4942 | RDKit | |
| Molar Refractivity | 31.493599999999986 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 146.0579088 g/mol | RDKit |
| Boiling Point | 95-99 °C @ 0.8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 146.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O4.
