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| CAS No.: | 84-80-0 |
|---|---|
| Name: | Vitamin K1 |
| Article Data: | 37 |
| Molecular Structure: | |
|
|
|
| Formula: | C31H46O2 |
| Molecular Weight: | 450.705 |
| Synonyms: | Monodion;Orakay;Phylloquinone K1;Phytonadione;Phytylmenadione;Synthex P;Veda K1;VitaminK1(20);a-Phylloquinone;Natural Vitamine K1;1,4-Naphthalenedione,2-methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-, [R-[R*,R*-(E)]]-;Phylloquinone (8CI);2-Methyl-3-phytyl-1,4-naphthoquinone;AquaMEPHYTON;Kanakion;Kaywan;Mephyton;Mono-Kay; |
| EINECS: | 201-564-2 |
| Density: | 0.984 g/mL at 25 °C(lit.) |
| Melting Point: | -20 °C(lit.) |
| Boiling Point: | 546.44 °C at 760 mmHg |
| Flash Point: | 200.441 °C |
| Solubility: | Miscible with dehydrated alcohol, acetone, petroleum ether, hexane, dioxane, chloroform, ether, benzene and vegetable oils. Immiscible with water. |
| Appearance: | clear intense yellow ,viscous,oilyliq |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 34.14000 |
| LogP: | 9.15760 |
- 852475-26-4MC1568
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- 99170-93-1N-Methyl-2-oxazolamine
- 914458-26-7[5-(2-fluorophenyl)-1-pentyl-1H-pyrrol-3-yl]-1-naphthalenyl-Methanone
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- 90221-55-92-bromo-5-methylbenzaldehyde
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- 97730-31-9(S)-4'-(2-Methylbutyl)Biphenyl-4-Carbonitrile
- 926293-55-26-Bromo-2-methylpyridine-3-carboxaldehyde
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- 31599-79-8
2-(chloromethyl)-3-methylnaphthalene-1,4-dione
- 75-24-1
trimethylaluminum
- 135011-17-5
(6R,10R)-6,10,14-trimethyl-pentadec-1-yne
- 84-80-0
phytomenadione
| Conditions | Yield |
|---|---|
| Stage #1: trimethylaluminum; (6R,10R)-6,10,14-trimethyl-pentadec-1-yne With zirconocene dichloride In 1,2-dichloro-ethane Stage #2: 2-(chloromethyl)-3-methylnaphthalene-1,4-dione With tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran Further stages.; | 86% |
- 50281-47-5
4-Hydroxy-2-methyl-3-<(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl>naphth-1-yl Acetate
- 84-80-0
phytomenadione
| Conditions | Yield |
|---|---|
| With sodium dithionite; potassium hydroxide In methanol; n-heptane; water at 18 - 20℃; for 1h; | 63.6% |
| With sodium dithionite; potassium hydroxide In methanol; n-heptane; water at 18 - 20℃; for 1h; | 63.6% |
- 58-27-5
menadione
- 150-86-7
phytol
A
- 84-80-0
phytomenadione
B
- 74610-11-0
2,3-benzo-5-methyl-5-phytylcyclohexane-1,4-dione
| Conditions | Yield |
|---|---|
| With bis(benzonitrile)palladium(II) dichloride; tin(II) bromide In N,N-dimethyl-formamide at 50℃; for 24h; | A 46% B 42% |
| Conditions | Yield |
|---|---|
| With bis(benzonitrile)palladium(II) dichloride; tin(II) bromide In N,N-dimethyl-formamide at 20℃; for 24h; Inert atmosphere; | A 42% B 46% |
- 84-80-0
phytomenadione
| Conditions | Yield |
|---|---|
| With sodium dithionite; sodium hydroxide In ethanol; water at 25℃; for 4h; | 22.7% |
| With sodium dithionite; sodium hydroxide In ethanol; water at 25℃; for 4h; | 22.7% |
| Conditions | Yield |
|---|---|
| With boron trifluoride anschliessend Behandeln mit Ag2O; |
| Conditions | Yield |
|---|---|
| Multistep reaction; |
- 5546-13-4
Benzoesaeure-<4-hydroxy-2-methyl-3-((2'E,7'R,11'R)-phytyl)-1-naphthyl>ester
A
- 84-80-0
phytomenadione
| Conditions | Yield |
|---|---|
| With potassium hydroxide In methanol; hexane; water for 2h; Ambient temperature; Yield given. Yields of byproduct given. Title compound not separated from byproducts; |
- 84-80-0
phytomenadione
| Conditions | Yield |
|---|---|
| With diethyl ether; silver(l) oxide |
- 84-80-0
phytomenadione
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: Li2CuCl4 1.2: KOH / methanol 2.1: Cp2ZrCl2 / 1,2-dichloro-ethane 2.2: 86 percent / Pd(PPh3)4 / tetrahydrofuran View Scheme |
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Chemistry
IUPAC Name: 2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione
Empirical Formula: C31H46O2
Molecular Weight: 450.6957g/mol
EINECS: 201-564-2
Structure of 1,4-Naphthalenedione,2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]- (CAS NO.84-80-0):
Index of Refraction: 1.51
Molar Refractivity: 140.09 cm3
Molar Volume: 467.7 cm3
Polarizability: 55.53×10-24cm3
Surface Tension: 35.5 dyne/cm
Density: 0.963 g/cm3
Flash Point: 200.4 °C
Enthalpy of Vaporization: 82.55 kJ/mol
Boiling Point: 546.4 °C at 760 mmHg
Vapour Pressure: 5.37E-12 mmHg at 25°C
Product Categories: Biochemistry;Vitamins;Vitamins and derivatives;Drugs & Medication;Vitamin Ingredients
Canonical SMILES: CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C
Isomeric SMILES: CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C
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+
InChIKey: MBWXNTAXLNYFJB-LKUDQCMESA-N
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| man | TDLo | intramuscular | 11429ug/kg/8D (11.429mg/kg) | BLOOD: EOSINOPHILIA SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" | Archives of Dermatology. Vol. 121, Pg. 1421, 1985. |
| mouse | LD50 | intravenous | > 6570mg/kg (6570mg/kg) | Drugs in Japan Vol. 6, Pg. 653, 1982. | |
| mouse | LD50 | oral | 25gm/kg (25000mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 17, Pg. 1339, 1967. | |
| mouse | LDLo | subcutaneous | 1gm/kg (1000mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 8, Pg. 25, 1958. | |
| rat | LD50 | oral | > 33487mg/kg (33487mg/kg) | German Offenlegungsschrift Patent Document. Vol. #2808572, |
Safety Profile
Hazard Codes: 
Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S37/39:Wear suitable gloves and eye/face protection.
WGK Germany: 2
RTECS: QJ5800000
F: 1-8-10
Hazardous Substances Data: 84-80-0(Hazardous Substances Data)
Specification
1,4-Naphthalenedione,2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]- , its cas register number is 84-80-0. It also can be called 1,4-Naphthoquinone, 2-methyl-3-phytyl- ; 2-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-1,4-naphthalenedione ; 2-Methyl-3-phytyl-1,4-naphthochinon ; 3-Phytylmenadione ; Antihemorrhagic vitamin ; Aqua mephyton ; Combinal K1 ; EINECS 201-564-2 ; Fitomenadiona ; HSDB 3162 ; K-Ject ; Kativ N ; Kephton ; Mephyton ;
Mono-Kay ; NSC 270681 ; Phyllochinon ; Phyllochinonum ; Phylloquinone ; Phytomenadione ; Phytomenadionum ;
Phytonadionum ; Phytylmenadione ; Synthex P ; UNII-A034SE7857 ; Vitamin K1 .
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