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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
Common Name
Kanone
Synonym
Kaergona
Synonym
Hemodal
Synonym
Aquinone
Synonym
Aquakay
Synonym
2-Methyl-1,4-naphthalenedione
Synonym
1,4-Naphthoquinone, 2-methyl-
Synonym
1,4-Naphthalenedione, 2-methyl-
Synonym
2-Methyl-1,4-dihydronaphthalene-1,4-dione
Synonym
SeaKleen 500SC
Synonym
SeaKleen 800WP
Synonym
NSC 4170
Synonym
Kaynone
Synonym
2-Methyl-1,4-naphthodione
Synonym
1,4-Dihydro-1,4-dioxo-2-methylnaphthalene
Synonym
β-Methyl-1,4-naphthoquinone
Synonym
Vitamin K0
Synonym
2-Methyl-1,4-naphthoquinone
Synonym
Menaquinone 0
Synonym
Menaphthon
Synonym
Kipca
Synonym
Kappaxan
Synonym
Karcon
Synonym
Kipca-Oil Soluble
Synonym
K-Vitan
Synonym
Koaxin
Synonym
Prokayvit
Synonym
K-Thrombyl
Synonym
Klottone
Synonym
2-Methylnaphthoquinone
Synonym
3-Methyl-1,4-naphthoquinone
Synonym
Menadion
Synonym
Vitamin K2(0)
Synonym
Mitenon
Synonym
Vitamin K3
Synonym
Thyloquinone
Synonym
Synkay
Synonym
Panosine
Synonym
MNQ
Synonym
Mitenone
Synonym
Menaphthone
Synonym
Menadione
Synonym
Kolklot
Synonym
Kayquinone
Synonym
Kaykot
Synonym
Kayklot
Synonym
Kativ-G
Synonym
Kareon
Synonym
Kappaxin
Synonym
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
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 |
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 |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 34.14 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 48.86000000000002 | RDKit |