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Molecule
1D-Chiro-Inositol
CAS: 643-12-9 · C6H12O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 643-12-9
- Molecular Formula
- C6H12O6
- Molecular Mass
- 180.16 g/mol
Identifiers
CAS Registry Number
643-12-9
SMILES
OC1C(O)C(O)C(O)C(O)C1O
InChI Key
CDAISMWEOUEBRE-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H
Names and Synonyms
- 1D-Chiro-Inositol Systematic Name
- D-chiro-Inositol Synonym
- Inositol, D-chiro- Synonym
- D-Inositol Synonym
- (+)-chiro-Inositol Synonym
- D-(+)-chiro-Inositol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.16 g/mol | CAS Common Chemistry |
| 180.156 g/mol | RDKit | |
| Density | 1.60 g/cm³ | CAS Common Chemistry |
| 1.598 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1D-chiro-Inositol | CAS Common Chemistry |
| Canonical SMILES | OC1C(O)C(O)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H | CAS Common Chemistry |
| InChI Key | InChIKey=CDAISMWEOUEBRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 249.5 °C | CAS Common Chemistry |
| Name | D-chiro-Inositol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 121.38000000000001 Ų | RDKit |
| 121.38 Ų | RDKit | |
| LogP | -3.8346000000000005 | RDKit |
| -3.8346 | RDKit | |
| Molar Refractivity | 36.040800000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 180.063388104 g/mol | RDKit |
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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Quick conversion
MW = 180.16 g/mol; density = 1.600 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O6.
