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1D-Chiro-Inositol
CAS: 643-12-9 | C6H12O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
643-12-9
Molecular Formula:
C6H12O6
Molecular Mass:
180.16 g/mol
Names and Synonyms:
1D-Chiro-Inositol
D-chiro-Inositol
Inositol, D-chiro-
D-Inositol
(+)-chiro-Inositol
D-(+)-chiro-Inositol
Identifiers:
SMILES:
OC1C(O)C(O)C(O)C(O)C1O
InChI:
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H
Key Properties
Melting Point
249.5 °C
CAS Common Chemistry
Density
1.60 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.16 g/mol | CAS Common Chemistry |
| 180.156 g/mol | RDKit | |
| 180.063388104 g/mol | RDKit | |
| Density | 1.60 g/cm³ | CAS Common Chemistry |
| 1.598 g/cm3 @ Temp: 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 |
| 1D-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 |
| LogP | -3.8346000000000005 | RDKit |
| Molar Refractivity | 36.040800000000004 | RDKit |
