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Molecule
Menaquinone 6
CAS: 84-81-1 · C41H56O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84-81-1
- Molecular Formula
- C41H56O2
- Molecular Mass
- 580.90 g/mol
Identifiers
CAS Registry Number
84-81-1
SMILES
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O
InChI Key
PFRQBZFETXBLTP-RCIYGOBDSA-N
InChI
InChI=1S/C41H56O2/c1-30(2)16-11-17-31(3)18-12-19-32(4)20-13-21-33(5)22-14-23-34(6)24-15-25-35(7)28-29-37-36(8)40(42)38-26-9-10-27-39(38)41(37)43/h9-10,16,18,20,22,24,26-28H,11-15,17,19,21,23,25,29H2,1-8H3/b31-18+,32-20+,33-22+,34-24+,35-28+
Names and Synonyms
- Menaquinone 6 Common Name
- 1,4-Naphthalenedione, 2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaen-1-yl]-3-methyl- Synonym
- Farnoquinone, (all-E)- Synonym
- 1,4-Naphthalenedione, 2-(3,7,11,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaenyl)-3-methyl-, (all-E)- Synonym
- Farnoquinone Synonym
- 1,4-Naphthalenedione, 2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaenyl]-3-methyl- Synonym
- 2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaen-1-yl]-3-methyl-1,4-naphthalenedione Synonym
- Menaquinone 6 Synonym
- Menaquinone K6 Synonym
- Vitamin K2(30) Synonym
- Vitamin MK6 Synonym
- MK-6 Synonym
- Vitamin K2 (MK-6) Synonym
- Vitamin K2-6 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 580.90 g/mol | CAS Common Chemistry |
| 580.8970000000004 g/mol | RDKit | |
| 580.897 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C41H56O2/c1-30(2)16-11-17-31(3)18-12-19-32(4)20-13-21-33(5)22-14-23-34(6)24-15-25-35(7)28-29-37-36(8)40(42)38-26-9-10-27-39(38)41(37)43/h9-10,16,18,20,22,24,26-28H,11-15,17,19,21,23,25,29H2,1-8H3/b31-18+,32-20+,33-22+,34-24+,35-28+ | CAS Common Chemistry |
| InChI Key | InChIKey=PFRQBZFETXBLTP-RCIYGOBDSA-N | CAS Common Chemistry |
| Melting Point | 50 °C | CAS Common Chemistry |
| Name | Menaquinone 6 | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 12.37089999999998 | RDKit |
| 12.3709 | RDKit | |
| Molar Refractivity | 186.80599999999936 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4634 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 580.4280310319999 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
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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.
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MW = 580.90 g/mol. Edit any field — others recompute live.
