Emtricitabine Impurity 31

CAT: 1299-RM-E201831-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-E201831-01Size:10 mg

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CAS Number

6284-35-1

Synonyms

(1R,2S,5R) -2-isopropyl-5-methylcyclohexyl benzoate

Molecular Formula

C17H24O2

Molecular Weight

260.38

Target Alternative Name

Emtricitabine

Product Name Synonym

(1R,2S,5R) -2-isopropyl-5-methylcyclohexyl benzoate

Chemical Information

(-)-Menthyl benzoate

5-Methyl-2-(propan-2-yl)cyclohexyl benzoate has been reported in Syzygium aromaticum with data available.

CAS Number	6284-35-1
PubChem CID	93868
IUPAC Name	(5-methyl-2-propan-2-ylcyclohexyl) benzoate
Molecular Formula	C17H24O2
Molecular Weight	260.4
XLogP	5.3
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	19
Formal Charge	0
Complexity	292

SMILES

CC1CCC(C(C1)OC(=O)C2=CC=CC=C2)C(C)C

InChI

InChI=1S/C17H24O2/c1-12(2)15-10-9-13(3)11-16(15)19-17(18)14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3

InChIKey

TTYVYRHNIVBWCB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 6284-35-1

CID: 93868

Formula: C17H24O2

MW: 260.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	260.4
XLogP3	5.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	260.177630004
Monoisotopic Mass	260.177630004
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	292
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
RM-E201801-01	Emtricitabine Impurity A
RM-E201825-01	Emtricitabine Cis-Cyclic Impurity; Emtricitabine Impurity E
RM-E201804-01	Emtricitabine Impurity D; Emtricitabine Trans-Cyclic Impurity
RM-E201848-01	Emtricitabine Impurity 48; Emtricitabine and Tenofovir Dimer Impurity
RM-E201828-01	Emtricitabine Impurity 28
RM-E201832-01	Emtricitabine Impurity 32
RM-E201823-01	Emtricitabine Impurity 23
RM-E201838-01	Emtricitabine Impurity 38
RM-E201812-01	Emtricitabine Impurity 12
RM-E201853-01	Emtricitabine Impurity 53

Catalog	Name
AR-E01283-01	Emtricitabine Impurity B
AR-E01305-01	Emtricitabine Impurity 8
AR-E01290-01	Emtricitabine Dimer Impurity
AR-E09786-01	Emtricitabine Impurity 43
AR-E09785-01	Emtricitabine Impurity 40
AR-E09783-01	Emtricitabine Impurity 37
AR-E09781-01	Emtricitabine Impurity 33
IE182323-01	Emtricitabine impurity 9
AR-E01304-01	Emtricitabine Impurity 7
AR-E01307	Emtricitabine Impurity 10