Phytonadione, (Z)-
Basic information
- CAS
16033-41-3- Standard SMILES
CC1=C(C/C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O- InChIKey
MBWXNTAXLNYFJB-ODDKJFTJSA-N- Molecular formula
- C31H46O2
- Average molar mass
- 450.7 g/mol
- Monoisotopic mass
- 450.34978071
Names & identifiers
- Preferred name
- Phytonadione, (Z)-
- IUPAC
- 2-methyl-3-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione
- English name
- cis-Vitamin K1
- Molecular formula
- C31H46O2
- Molecular weight
- 450.7
Names & synonyms
cis-Vitamin K116033-41-3cis-PhylloquinonePhytonadione, (Z)-Phylloquinone, cis-Phylloquinone, (Z)-Phytomenadione, (Z)-UW760MCX0YDTXSID701668641,4-Naphthalenedione, 2-methyl-3-((2Z,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl)-1,4-Naphthalenedione, 2-methyl-3-((2Z,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl)-1,4-Naphthalenedione, 2-methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-, (R-(R*,R*-(Z)))-
Show more names
Z-PhytonadioneVitamin K1（cis）Vitamin K1 Cis IsomerPhytomenadione cis-Isomercis-Vitamin K1 (Z-Phytonadione)Vitamin K1 (Phytonadione) Cis IsomerD7-Vitamin K1(mixture cis and trans)cis-VitaMin K1-d7/ Cis-Phytonadione-D75,6,7,8-D4, 2-methyl-D3-cis-Vitamin K1
RefChem:1095579DTXCID0089355Phytonadione, (Z)-(+/-)-2-methyl-3-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione2-Methyl-3-((7R,11R,Z)-3,7,11,15-tetramethylhexadec-2-en-1-yl)naphthalene-1,4-dione222Q5Y8X261,4-Naphthalenedione, 2-methyl-3-((2Z,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl)-, rel-79082-95-4
Database identifiers
- CAS
16033-41-3、79082-95-4- PubChem CID
- 9846607
- DTXSID
DTXSID70166864- UNII
- 222Q5Y8X26、UW760MCX0Y
- Nikkaji
- J1.112.210H
Properties
Computed structural properties
- XLogP
- 10.9
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 14
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 696
Physicochemical properties
- Boiling point
- 546.4 · 546.4±50.0 °C(Predicted)
- Density
- 0.963 · 0.963±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Amber Vial, -20°C Freezer, Under inert atmosphere
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- form
- Oil
- color
- Yellow
- Stability
- Light and Temperature sensitive
- InChIKey
- MBWXNTAXLNYFJB-ODDKJFTJSA-N
- SMILES
- C1(=O)C2=C(C=CC=C2)C(=O)C(C/C=C(/C)\CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C1C
- FDA UNII
- 760 MCX0Y · UW760MCX0Y
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesThe cis-isomer of Vitamin K1.
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Related reactions
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Compound notes
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