Benzenesulfonic acid, 4-dodecyl-, compd. with 1-amino-2-propanol (1:1)

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  • Identifiers

    CAS number
    54590-52-2

    Molecular formula
    C21H39NO4S

    SMILES
    CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O.CC(CN)O

    Safety labels

  • Odor profile

    Fragrance
    Fatty 43.81%
    Odorless 43.3%
    Waxy 36.51%
    Oily 23.8%
    Citrus 22.81%
    Green 20.66%
    Fresh 20.08%
    Savory 19.17%
    Animal 19.1%
    Balsamic 18.96%

     

    Flavor
    Bitter 27.6%
    Waxy 23.73%
    Mild 23.24%
    Herbal 21.97%
    Bland 20.22%
    Slightly waxy 19.7%
    Low 19.47%
    Diterpene 19.27%
    Lovage 19.18%
    Delicate 19.14%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    8.19 (weak base)

    Molecular weight
    401.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    454°C

    Flash point

    • 208.37 ˚C est.

  • Synonyms

    • 54590-52-2
    • EINECS 259-249-0
    • DTXSID60886105
    • RefChem:118004
    • DTXCID001025447
    • 1-aminopropan-2-ol;4-dodecylbenzenesulfonic acid
    • SCHEMBL28586485
    • p-Dodecylbenzenesulphonic acid, compound with 1-aminopropan-2-ol (1:1)
    • 4-Dodecylbenzene-1-sulfonic acid--1-aminopropan-2-ol (1/1)
    • 54590-52-2

  • Applications

    Benzenesulfonic acid, 4-dodecyl-, compd. with 1-amino-2-propanol (1:1) (CAS 54590-52-2) is used primarily as a surfactant and emulsifier in detergents, coatings and personal care formulations, leveraging a long hydrophobic tail and functional sulfonic/amine groups to enable surface activity and salt formation. It also serves as an acid catalyst or co-catalyst in organic synthesis and polymer processing, facilitating reactions such as esterifications and transesterifications in industry. In addition, it can function as a chemical intermediate for the synthesis of specialty surfactants, dispersants and functional additives used in adhesives, inks and coatings. Depending on formulation and regulatory constraints, it may act as a salt-forming surfactant or stabilizer in various products.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 59.35
    methanol 48.42
    isopropanol 41.6
    water 0.01
    ethyl acetate 70.64
    n-propanol 60.27
    acetone 108.91
    n-butanol 45.0
    acetonitrile 20.85
    DMF 307.36
    toluene 40.54
    isobutanol 34.43
    1,4-dioxane 93.57
    methyl acetate 58.2
    THF 311.69
    2-butanone 130.98
    n-pentanol 36.9
    sec-butanol 48.37
    n-hexane 1.62
    ethylene glycol 3.01
    NMP 421.88
    cyclohexane 5.9
    DMSO 200.92
    n-butyl acetate 75.62
    n-octanol 18.91
    chloroform 149.53
    n-propyl acetate 77.91
    acetic acid 33.65
    dichloromethane 155.29
    cyclohexanone 282.62
    propylene glycol 14.72
    isopropyl acetate 71.08
    DMAc 391.52
    2-ethoxyethanol 82.38
    isopentanol 39.07
    n-heptane 1.57
    ethyl formate 33.5
    1,2-dichloroethane 140.79
    n-hexanol 31.82
    2-methoxyethanol 107.78
    isobutyl acetate 51.08
    tetrachloromethane 14.98
    n-pentyl acetate 78.86
    transcutol 304.74
    n-heptanol 24.13
    ethylbenzene 22.54
    MIBK 81.08
    2-propoxyethanol 90.47
    tert-butanol 50.59
    MTBE 63.79
    2-butoxyethanol 70.77
    propionic acid 39.14
    o-xylene 33.55
    formic acid 9.08
    diethyl ether 47.48
    m-xylene 30.8
    p-xylene 27.92
    chlorobenzene 62.37
    dimethyl carbonate 28.01
    n-octane 1.27
    formamide 32.01
    cyclopentanone 351.61
    2-pentanone 117.33
    anisole 63.98
    cyclopentyl methyl ether 127.21
    gamma-butyrolactone 242.0
    1-methoxy-2-propanol 117.22
    pyridine 136.94
    3-pentanone 83.45
    furfural 153.56
    n-dodecane 0.99
    diethylene glycol 38.56
    diisopropyl ether 17.77
    tert-amyl alcohol 54.32
    acetylacetone 144.2
    n-hexadecane 1.21
    acetophenone 94.64
    methyl propionate 72.58
    isopentyl acetate 75.76
    trichloroethylene 272.97
    n-nonanol 20.26
    cyclohexanol 56.37
    benzyl alcohol 52.65
    2-ethylhexanol 23.25
    isooctanol 23.62
    dipropyl ether 27.87
    1,2-dichlorobenzene 72.37
    ethyl lactate 37.72
    propylene carbonate 116.39
    n-methylformamide 70.82
    2-pentanol 30.92
    n-pentane 1.63
    1-propoxy-2-propanol 79.23
    1-methoxy-2-propyl acetate 105.17
    2-(2-methoxypropoxy) propanol 72.91
    mesitylene 19.44
    ε-caprolactone 200.98
    p-cymene 17.0
    epichlorohydrin 271.77
    1,1,1-trichloroethane 93.9
    2-aminoethanol 19.8
    morpholine-4-carbaldehyde 257.82
    sulfolane 391.24
    2,2,4-trimethylpentane 2.39
    2-methyltetrahydrofuran 181.36
    n-hexyl acetate 75.88
    isooctane 1.75
    2-(2-butoxyethoxy)ethanol 100.34
    sec-butyl acetate 62.59
    tert-butyl acetate 100.01
    decalin 4.3
    glycerin 18.98
    diglyme 186.33
    acrylic acid 26.73
    isopropyl myristate 26.85
    n-butyric acid 73.75
    acetyl acetate 44.36
    di(2-ethylhexyl) phthalate 29.54
    ethyl propionate 55.16
    nitromethane 93.2
    1,2-diethoxyethane 101.56
    benzonitrile 53.58
    trioctyl phosphate 19.82
    1-bromopropane 58.99
    gamma-valerolactone 390.96
    n-decanol 14.12
    triethyl phosphate 30.79
    4-methyl-2-pentanol 21.08
    propionitrile 29.08
    vinylene carbonate 83.77
    1,1,2-trichlorotrifluoroethane 157.05
    DMS 57.58
    cumene 16.31
    2-octanol 18.45
    2-hexanone 89.27
    octyl acetate 34.54
    limonene 28.31
    1,2-dimethoxyethane 133.77
    ethyl orthosilicate 30.66
    tributyl phosphate 25.37
    diacetone alcohol 119.06
    N,N-dimethylaniline 53.29
    acrylonitrile 38.14
    aniline 55.34
    1,3-propanediol 34.58
    bromobenzene 65.73
    dibromomethane 98.38
    1,1,2,2-tetrachloroethane 238.06
    2-methyl-cyclohexyl acetate 66.94
    tetrabutyl urea 45.63
    diisobutyl methanol 16.78
    2-phenylethanol 51.16
    styrene 29.5
    dioctyl adipate 46.5
    dimethyl sulfate 76.96
    ethyl butyrate 56.16
    methyl lactate 43.44
    butyl lactate 69.22
    diethyl carbonate 31.89
    propanediol butyl ether 62.19
    triethyl orthoformate 44.35
    p-tert-butyltoluene 17.37
    methyl 4-tert-butylbenzoate 82.45
    morpholine 178.98
    tert-butylamine 26.35
    n-dodecanol 9.91
    dimethoxymethane 121.5
    ethylene carbonate 70.76
    cyrene 95.03
    2-ethoxyethyl acetate 108.54
    2-ethylhexyl acetate 63.15
    1,2,4-trichlorobenzene 94.12
    4-methylpyridine 131.24
    dibutyl ether 28.08
    2,6-dimethyl-4-heptanol 16.78
    DEF 160.54
    dimethyl isosorbide 163.6
    tetrachloroethylene 124.41
    eugenol 73.1
    triacetin 88.14
    span 80 65.34
    1,4-butanediol 13.24
    1,1-dichloroethane 100.43
    2-methyl-1-pentanol 37.61
    methyl formate 33.17
    2-methyl-1-butanol 39.63
    n-decane 1.95
    butyronitrile 37.44
    3,7-dimethyl-1-octanol 22.24
    1-chlorooctane 13.56
    1-chlorotetradecane 4.86
    n-nonane 1.61
    undecane 1.33
    tert-butylcyclohexane 3.32
    cyclooctane 1.67
    cyclopentanol 71.72
    tetrahydropyran 143.02
    tert-amyl methyl ether 54.36
    2,5,8-trioxanonane 117.97
    1-hexene 11.73
    2-isopropoxyethanol 63.88
    2,2,2-trifluoroethanol 15.24
    methyl butyrate 86.51

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction