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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.

External Resources

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

Topological

Property Value Source
Topological Polar Surface Area 34.14 Ų RDKit

Molar

Property Value Source
Molar Refractivity 48.86000000000002 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

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