Octyl-Salicylate

Synopsis, Chemistry

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Also known as: Akos015995398

Molecular Formula

C₁₅H₂₁O₃-

Molecular Weight

249.32 g/mol

InChI Key

VSDNNWKISVRDNT-UHFFFAOYSA-M

1 2D Structure

Octyl-Salicylate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-octoxybenzoate

2.1.2 InChI

InChI=1S/C15H22O3/c1-2-3-4-5-6-9-12-18-14-11-8-7-10-13(14)15(16)17/h7-8,10-11H,2-6,9,12H2,1H3,(H,16,17)/p-1

2.1.3 InChI Key

VSDNNWKISVRDNT-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CCCCCCCCOC1=CC=CC=C1C(=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Akos015995398

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₁O₃-
Molecular Weight	249.32 g/mol
XLogP3	5.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	8
Exact Mass	249.14906953 g/mol
Monoisotopic Mass	249.14906953 g/mol
Topological Polar Surface Area	49.4 Å²
Heavy Atom Count	18
Formal Charge	-1
Complexity	222
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