CAS No.84-80-0,Vitamin K1 Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	84-80-0
Name:	Vitamin K1
Article Data:	37

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

Synthetic route

: 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

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%

...Expand

: 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

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

Conditions	Yield
With bis(benzonitrile)palladium(II) dichloride; tin(II) bromide In N,N-dimethyl-formamide at 50℃; for 24h;	A 46% B 42%

...Expand

: 58-27-5
menadione

: 150-86-7
phytol

A: 2,3-benzo-5-methyl-5-phytylcyclohexane-1,4-dione

B: 84-80-0
phytomenadione

Conditions

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%

...Expand

: 2-methyl-3-phytyl-1,4-naphthohydroquinone monopropionate

: 84-80-0
phytomenadione

Conditions

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%

: 481-85-6
2-methyl-1,4-naphthohydroquinone

: 150-86-7
phytol

: 84-80-0
phytomenadione

Conditions

Conditions	Yield
With boron trifluoride anschliessend Behandeln mit Ag2O;

: 2211-27-0
4-acetoxy-3-methyl-1-naphthol

: 150-86-7
phytol

: 84-80-0
phytomenadione

Conditions

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

B: (2'Z,7'R,11'R)-Phyllochinon

Conditions

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;

dihydrophylloquinone: dihydrophylloquinone

: 84-80-0
phytomenadione

Conditions

Conditions	Yield
With diethyl ether; silver(l) oxide

: 1-iodo-2,6,10-trimethyl-undecane

: 84-80-0
phytomenadione

Conditions

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: Irritant 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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