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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 Mass:
172.18 g/mol
Names and Synonyms:
Menadione
1,4-Naphthalenedione, 2-methyl-
1,4-Naphthoquinone, 2-methyl-
2-Methyl-1,4-naphthalenedione
Aquakay
Aquinone
Hemodal
Kaergona
Kanone
Kappaxin
Kareon
Kativ-G
Kayklot
Kaykot
Kayquinone
Kolklot
Menadione
Menaphthone
Mitenone
MNQ
Panosine
Synkay
Thyloquinone
Vitamin K3
Mitenon
Vitamin K2(0)
Menadion
3-Methyl-1,4-naphthoquinone
2-Methylnaphthoquinone
Klottone
K-Thrombyl
Prokayvit
Koaxin
K-Vitan
Kipca-Oil Soluble
Karcon
Kappaxan
Kipca
Menaphthon
Menaquinone 0
2-Methyl-1,4-naphthoquinone
Vitamin K0
β-Methyl-1,4-naphthoquinone
1,4-Dihydro-1,4-dioxo-2-methylnaphthalene
2-Methyl-1,4-naphthodione
Kaynone
NSC 4170
SeaKleen 800WP
SeaKleen 500SC
2-Methyl-1,4-dihydronaphthalene-1,4-dione
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
Key Properties
Melting Point
105-107 °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 | 172.18 g/mol | CAS Common Chemistry |
| 172.18299999999996 g/mol | RDKit | |
| 172.052429496 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Menadione | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(C(=O)C=2C=CC=CC12)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MJVAVZPDRWSRRC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105-107 °C | CAS Common Chemistry |
| Name | Menadione | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.0119000000000002 | RDKit |
| Molar Refractivity | 48.86000000000002 | RDKit |
