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Molecule
Menadione
CAS: 58-27-5 · C11H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58-27-5
- Molecular Formula
- C11H8O2
- Molecular Mass
- 172.18 g/mol
Identifiers
CAS Registry Number
58-27-5
SMILES
CC1=CC(=O)c2ccccc2C1=O
InChI Key
MJVAVZPDRWSRRC-UHFFFAOYSA-N
InChI
InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
Names and Synonyms
- Menadione Common Name
- 1,4-Naphthalenedione, 2-methyl- Synonym
- 1,4-Naphthoquinone, 2-methyl- Synonym
- 2-Methyl-1,4-naphthalenedione Synonym
- Aquakay Synonym
- Aquinone Synonym
- Hemodal Synonym
- Kaergona Synonym
- Kanone Synonym
- Kappaxin Synonym
- Kareon Synonym
- Kativ-G Synonym
- Kayklot Synonym
- Kaykot Synonym
- Kayquinone Synonym
- Kolklot Synonym
- Menadione Synonym
- Menaphthone Synonym
- Mitenone Synonym
- MNQ Synonym
- Panosine Synonym
- Synkay Synonym
- Thyloquinone Synonym
- Vitamin K3 Synonym
- Mitenon Synonym
- Vitamin K2(0) Synonym
- Menadion Synonym
- 3-Methyl-1,4-naphthoquinone Synonym
- 2-Methylnaphthoquinone Synonym
- Klottone Synonym
- K-Thrombyl Synonym
- Prokayvit Synonym
- Koaxin Synonym
- K-Vitan Synonym
- Kipca-Oil Soluble Synonym
- Karcon Synonym
- Kappaxan Synonym
- Kipca Synonym
- Menaphthon Synonym
- Menaquinone 0 Synonym
- 2-Methyl-1,4-naphthoquinone Synonym
- Vitamin K0 Synonym
- β-Methyl-1,4-naphthoquinone Synonym
- 1,4-Dihydro-1,4-dioxo-2-methylnaphthalene Synonym
- 2-Methyl-1,4-naphthodione Synonym
- Kaynone Synonym
- NSC 4170 Synonym
- SeaKleen 800WP Synonym
- SeaKleen 500SC Synonym
- 2-Methyl-1,4-dihydronaphthalene-1,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.18 g/mol | CAS Common Chemistry |
| 172.18299999999996 g/mol | RDKit | |
| 172.183 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 |
| 2.0119 | RDKit | |
| Molar Refractivity | 48.86000000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 172.052429496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 172.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H8O2.
