Hexyl Salicylate

CAT: 0127-OR1013507-01Size: 100 gDry Ice: NoHazardous: No

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CAT#:0127-OR1013507-01Size:100 g

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CAS Number

6259-76-3

MDL Number

MFCD00036487

Purity

99%

Smiles

CCCCCCOC(=O)c1ccccc1O

Chemical Information

Hexyl Salicylate

Hexyl salicylic acid is a benzoate ester.

CAS Number	6259-76-3
PubChem CID	22629
IUPAC Name	hexyl 2-hydroxybenzoate
Molecular Formula	C13H18O3
Molecular Weight	222.28
XLogP	5.7
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Heavy Atom Count	16
Formal Charge	0
Complexity	203

SMILES

CCCCCCOC(=O)C1=CC=CC=C1O

InChI

InChI=1S/C13H18O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9,14H,2-4,7,10H2,1H3

InChIKey

DUKPKQFHJQGTGU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 6259-76-3

CID: 22629

Formula: C13H18O3

MW: 222.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	222.28
XLogP3	5.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	222.125594432
Monoisotopic Mass	222.125594432
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	203
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