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Molecule
Phylloquinone
CAS: 84-80-0 · C31H46O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 84-80-0
- Molecular Formula
- C31H46O2
- Molecular Mass
- 450.71 g/mol
Identifiers
CAS Registry Number
84-80-0
SMILES
CC1=C(C/C=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O
InChI Key
MBWXNTAXLNYFJB-NKFFZRIASA-N
InChI
InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1
Names and Synonyms
- Phylloquinone Common Name
- 1,4-Naphthalenedione, 2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]- Synonym
- Phylloquinone Synonym
- 1,4-Naphthalenedione, 2-methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-, [R-[R*,R*-(E)]]- Synonym
- 1,4-Naphthalenedione, 2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl]- Synonym
- 2-Methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]-1,4-naphthalenedione Synonym
- Antihemorrhagic vitamin Synonym
- Mephyton Synonym
- 2-Methyl-3-phytyl-1,4-naphthoquinone Synonym
- Mono-Kay Synonym
- Phytomenadione Synonym
- Phytonadione Synonym
- Phytylmenadione Synonym
- Vitamin K1(20) Synonym
- α-Phylloquinone Synonym
- Konakion Synonym
- trans-Phylloquinone Synonym
- 2′,3′-trans-Vitamin K1 Synonym
- Synthex P Synonym
- Kephton Synonym
- Kinadion Synonym
- Monodion Synonym
- Combinal K1 Synonym
- Kativ N Synonym
- AquaMEPHYTON Synonym
- Kaywan Synonym
- Phylloquinone K1 Synonym
- Phytylmenaquinone Synonym
- Pediatrico Synonym
- Orakay Synonym
- Veta K1 Synonym
- Veda K1 Synonym
- NSC 270681 Synonym
- Kanakion Synonym
- Amri-K Synonym
- Haemokion Synonym
- Kenadion Synonym
- Reconval Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 450.71 g/mol | CAS Common Chemistry |
| 450.7070000000002 g/mol | RDKit | |
| 450.707 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.964 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 140-145 °C @ Press: 1 x 10-3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C(=C1C)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MBWXNTAXLNYFJB-NKFFZRIASA-N | CAS Common Chemistry |
| Melting Point | -20 °C | CAS Common Chemistry |
| Name | Phylloquinone | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 9.1576 | RDKit |
| 8.88 | chempirical lib | |
| Molar Refractivity | 140.89599999999993 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6129 | RDKit |
| 0.61 | chempirical lib | |
| Exact Mass | 450.3497807119999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 450.71 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
