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Benzenehexol
CAS: 608-80-0 | C6H6O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
608-80-0
Molecular Formula:
C6H6O6
Molecular Mass:
174.11 g/mol
Names and Synonyms:
Benzenehexol
1,2,3,4,5,6-Benzenehexol
Benzenehexol
Benzene, hexahydroxy-
Hexahydroxybenzene
NSC 528169
1,2,3,4,5,6-Benzenehexaol
Identifiers:
SMILES:
Oc1c(O)c(O)c(O)c(O)c1O
InChI:
InChI=1S/C6H6O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-12H
Key Properties
Melting Point
>300 °C
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 | 174.11 g/mol | CAS Common Chemistry |
| 174.10799999999998 g/mol | RDKit | |
| 174.01643791200001 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzenehexol | CAS Common Chemistry |
| Canonical SMILES | OC=1C(O)=C(O)C(O)=C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-12H | CAS Common Chemistry |
| InChI Key | InChIKey=VWPUAXALDFFXJW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | Hexahydroxybenzene | CAS Common Chemistry |
| Benzenehexol | 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 | 1 | RDKit |
| Topological Polar Surface Area | 121.38000000000001 Ų | RDKit |
| LogP | -0.07980000000000037 | RDKit |
| Molar Refractivity | 36.43080000000001 | RDKit |
