1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;butyl 4-hydroxybenzoate;dodecyl sulfate;hexadecan-1-ol;methyl 4-hydroxybenzoate;octadecan-1-ol;propane-1,2-diol;propyl 4-hydroxybenzoate

2.1.2 InChI

InChI=1S/C18H38O.C16H34O.C12H26O4S.C11H14O3.C10H12O3.C8H8O3.C3H8O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-2-3-8-14-11(13)9-4-6-10(12)7-5-9;1-2-7-13-10(12)8-3-5-9(11)6-4-8;1-11-8(10)6-2-4-7(9)5-3-6;1-3(5)2-4;/h19H,2-18H2,1H3;17H,2-16H2,1H3;2-12H2,1H3,(H,13,14,15);4-7,12H,2-3,8H2,1H3;3-6,11H,2,7H2,1H3;2-5,9H,1H3;3-5H,2H2,1H3;/q;;;;;;;+1/p-1

2.1.3 InChI Key

KANINNSSRWMGIP-UHFFFAOYSA-M

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 75919-68-5

2. Refchem:1081378

3. Benzoic Acid, 4-hydroxy-, Butyl Ester, Mixt. With 1-hexadecanol, Methyl 4-hydroxybenzoate, 1-octadecanol, 1,2-propanediol, Propyl 4-hydroxybenzoate And Sodium Dodecyl Sulfate

2.3 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₇₈H₁₃₉NaO₁₇S
Molecular Weight	1404.0 g/mol
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	54
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	295
Heavy Atom Count	97
Formal Charge	0
Complexity	1000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	8

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