Butyl nicotinate

CAT: 0127-OR922897-01Size: 25 gDry Ice: NoHazardous: No

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CAT#:0127-OR922897-01Size:25 g

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CAS Number

6938-06-3

MDL Number

MFCD00006390

Purity

97%

Smiles

CCCCOC(=O)c1cccnc1

Chemical Information

Butyl nicotinate

CAS Number	6938-06-3
PubChem CID	81353
IUPAC Name	butyl pyridine-3-carboxylate
Molecular Formula	C10H13NO2
Molecular Weight	179.22
XLogP	2.3
Topological Polar Surface Area	39.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	13
Formal Charge	0
Complexity	159

SMILES

CCCCOC(=O)C1=CN=CC=C1

InChI

InChI=1S/C10H13NO2/c1-2-3-7-13-10(12)9-5-4-6-11-8-9/h4-6,8H,2-3,7H2,1H3

InChIKey

DQULIMIQTCDUAN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 6938-06-3

CID: 81353

Formula: C10H13NO2

MW: 179.22

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	179.22
XLogP3	2.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	179.094628657
Monoisotopic Mass	179.094628657
Topological Polar Surface Area	39.2 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	159
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

Catalog	Name
OR21482	Butyl 2- (methylthio) nicotinate
OR1040664-01	Tert-Butyl 2- (methylamino) nicotinate
PC32066	Butyl 2- (2,2,2-trifluoroethoxy) nicotinate
OR1063838-01	Tert-Butyl 5-iodo-2- (methylamino) nicotinate
OR1058365-01	Tert-Butyl 2-bromo-4- ((tert-butoxycarbonyl) amino) nicotinate
OR26148	Allyl nicotinate
BUP17196-01	Inositol nicotinate
BUP16688	Myristyl nicotinate
OR905628-01	Methyl nicotinate
BUP18806	Hexyl nicotinate