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Vitamin K1

CAT: 0572-TRC-V676080-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-V676080-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
84-80-0
Synonyms
Phytomenadione; Phytonadione; Vitamin K1; Phylloquinone
Hazard Statement
No Data Available
Smiles
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(=C\CC1=C(C)C(=O)c2ccccc2C1=O)\C
Molecular Formula
C31 H46 O2
Molecular Weight
450.7
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
Additionnal Information
IUPAC name: 2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione
Shipping Conditions
Ice Packs
Storage Conditions
+4°C

Chemical Information

Phylloquinone

Phylloquinone is a member of the class of phylloquinones that consists of 1,4-naphthoquinone having methyl and phytyl groups at positions 2 and 3 respectively. The parent of the class of phylloquinones. It has a role as a cofactor, a plant metabolite and a human metabolite. It is a member of phylloquinones and a vitamin K.

CAS Number84-80-0
PubChem CID5284607
IUPAC Name2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione
Molecular FormulaC31H46O2
Molecular Weight450.7
XLogP10.9
Topological Polar Surface Area34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count14
Heavy Atom Count33
Formal Charge0
Complexity696
SMILES
CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\C)/CCC[C@H](C)CCC[C@H](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+/t23-,24-/m1/s1
InChIKey
MBWXNTAXLNYFJB-NKFFZRIASA-N
Chemical Structure
2D Structure
2D structure of Phylloquinone
CAS: 84-80-0
CID: 5284607
Formula: C31H46O2
MW: 450.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight450.7
XLogP310.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count14
Exact Mass450.349780706
Monoisotopic Mass450.349780706
Topological Polar Surface Area34.1 Ų
Heavy Atom Count33
Formal Charge0
Complexity696
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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