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Phylloquinone
CAS: 84-80-0 | C31H46O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
84-80-0
Molecular Formula:
C31H46O2
Molecular Mass:
450.71 g/mol
Names and Synonyms:
Phylloquinone
1,4-Naphthalenedione, 2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]-
Phylloquinone
1,4-Naphthalenedione, 2-methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-, [R-[R*,R*-(E)]]-
1,4-Naphthalenedione, 2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl]-
2-Methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]-1,4-naphthalenedione
Antihemorrhagic vitamin
Mephyton
2-Methyl-3-phytyl-1,4-naphthoquinone
Mono-Kay
Phytomenadione
Phytonadione
Phytylmenadione
Vitamin K1(20)
α-Phylloquinone
Konakion
trans-Phylloquinone
2′,3′-trans-Vitamin K1
Synthex P
Kephton
Kinadion
Monodion
Combinal K1
Kativ N
AquaMEPHYTON
Kaywan
Phylloquinone K1
Phytylmenaquinone
Pediatrico
Orakay
Veta K1
Veda K1
NSC 270681
Kanakion
Amri-K
Haemokion
Kenadion
Reconval
Identifiers:
SMILES:
CC1=C(C/C=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O
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
Key Properties
Boiling Point
140-145 °C @ Press: 1 x 10-3 Torr
CAS Common Chemistry
Melting Point
-20 °C
CAS Common Chemistry
Density
0.96 g/cm³
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 | 450.71 g/mol | CAS Common Chemistry |
| 450.7070000000002 g/mol | RDKit | |
| 450.3497807119999 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.964 g/cm3 @ Temp: 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 |
| Molar Refractivity | 140.89599999999993 | RDKit |
