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Menadione
CAS: 58-27-5 | C11H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58-27-5
Molecular Formula:
C11H8O2
Molecular Weight:
172.18299999999996 g/mol
Names and Synonyms:
Menadione
Kanone
Kaergona
Hemodal
Aquinone
Aquakay
2-Methyl-1,4-naphthalenedione
1,4-Naphthoquinone, 2-methyl-
1,4-Naphthalenedione, 2-methyl-
2-Methyl-1,4-dihydronaphthalene-1,4-dione
SeaKleen 500SC
SeaKleen 800WP
NSC 4170
Kaynone
2-Methyl-1,4-naphthodione
1,4-Dihydro-1,4-dioxo-2-methylnaphthalene
β-Methyl-1,4-naphthoquinone
Vitamin K0
2-Methyl-1,4-naphthoquinone
Menaquinone 0
Menaphthon
Kipca
Kappaxan
Karcon
Kipca-Oil Soluble
K-Vitan
Koaxin
Prokayvit
K-Thrombyl
Klottone
2-Methylnaphthoquinone
3-Methyl-1,4-naphthoquinone
Menadion
Vitamin K2(0)
Mitenon
Vitamin K3
Thyloquinone
Synkay
Panosine
MNQ
Mitenone
Menaphthone
Menadione
Kolklot
Kayquinone
Kaykot
Kayklot
Kativ-G
Kareon
Kappaxin
Identifiers:
SMILES:
CC1=CC(=O)c2ccccc2C1=O
InChI:
InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 172.18299999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 172.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 13 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 172.18 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Menadione None | Legacy Database |
| cas-canonical-smile | O=C1C=C(C(=O)C=2C=CC=CC12)C None | Legacy Database |
| cas-inchi | InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MJVAVZPDRWSRRC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 105-107 °C None | Legacy Database |
| cas-name | Menadione None | Legacy Database |
| wikipedia-name | Menadione None | Legacy Database |
| LogP | 2.0119000000000002 | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 34.14 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 48.86000000000002 | RDKit |
