Vitamin K1 Impurity 35

CAT: 1596-AR-V06834-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-V06834-01Size:10 Units

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

49802-39-3

Molecular Formula

C16H18O2

Molecular Weight

242.32

API Name

Vitamin k1

Chemical Information

Vitamin K1 Impurity 174

CAS Number	49802-39-3
PubChem CID	15103072
IUPAC Name	2-methyl-3-(3-methylbutyl)naphthalene-1,4-dione
Molecular Formula	C16H18O2
Molecular Weight	242.31
XLogP	3.5
Topological Polar Surface Area	34.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	18
Formal Charge	0
Complexity	390

SMILES

CC1=C(C(=O)C2=CC=CC=C2C1=O)CCC(C)C

InChI

InChI=1S/C16H18O2/c1-10(2)8-9-12-11(3)15(17)13-6-4-5-7-14(13)16(12)18/h4-7,10H,8-9H2,1-3H3

InChIKey

JCSUQQOAHQRPBF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 49802-39-3

CID: 15103072

Formula: C16H18O2

MW: 242.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	242.31
XLogP3	3.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	242.130679813
Monoisotopic Mass	242.130679813
Topological Polar Surface Area	34.1 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	390
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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