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    Chemistry

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    Also known as: 75919-68-5, Refchem:1081378, 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
    Molecular Formula
    C78H139NaO17S
    Molecular Weight
    1404.0  g/mol
    InChI Key
    KANINNSSRWMGIP-UHFFFAOYSA-M
    Cetaphil
    1 2D Structure

    Cetaphil

    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 Weight 1404.0 g/mol
    Molecular Formula C78H139NaO17S
    Hydrogen Bond Donor Count7
    Hydrogen Bond Acceptor Count17
    Rotatable Bond Count54
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area295
    Heavy Atom Count97
    Formal Charge0
    Complexity1000
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count8

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