9-Octadecenoic acid, (sulfooxy)-, 1-butyl ester

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  • Identifiers

    CAS number
    38621-44-2

    Molecular formula
    C22H42O6S

    SMILES
    CCCCOC(=O)CCCCCCC/C=C/CCCCCCCCOS(=O)(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 42.93%
    Fatty 38.43%
    Waxy 30.48%
    Oily 28.78%
    Savory 20.69%
    Milky 20.57%
    Fresh 20.19%
    Lactonic 18.87%
    Peach 18.7%
    Citrus 17.12%

     

    Flavor
    Waxy 35.57%
    Fatty 30.34%
    Oily 28.86%
    Mild 27.01%
    Bland 24.8%
    Fruity 24.22%
    Faint 23.72%
    Slightly waxy 21.04%
    Odorless 20.44%
    Bay oil 20.36%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.9

    pKa est.
    7.04 (neutral)

    Molecular weight
    434.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    518°C

    Flash point

    • 227.84 ˚C est.

  • Synonyms

    • Sulfated butyl oleate
    • Butyl oleate, sulfated
    • 1-Butyl (sulphooxy)-9-octadecenoate
    • 1-Butyl (sulfooxy)oleate
    • 1-Butyl (sulfooxy)-9-octadecenoate
    • 9-Octadecenoic acid, (sulfooxy)-, 1-butyl ester
    • EINECS 254-044-2
    • (Sulfooxy)-9-octadecenoic acid, 1-butyl ester
    • DTXSID401014957
    • RefChem:108136
    • DTXCID60909909
    • 254-044-2
    • 38621-44-2
    • Butyl oleate, sulphated
    • CHEBI:175511
    • DCFGGGCMICWSJX-SNAWJCMRSA-N
    • 1-Butyl(sulfooxy)-9-octadecenoate
    • butyl (E)-18-sulooxyoctadec-9-enoate
    • Butyl (sulfooxy)-9-octadecenoate, 9CI
    • Butyl (9E)-18-(sulfooxy)octadec-9-enoate
    • 38621-44-2

  • Applications

    9-Octadecenoic acid, (sulfooxy)-, 1-butyl ester (CAS 38621-44-2) is an oleic acid butyl ester bearing a sulfoxy group, giving an amphiphilic molecule suitable as a surfactant and emulsifier intermediate. In practice, it is commonly evaluated as an intermediate for the synthesis of sulfate-containing surfactants and emulsifiers, and can serve as an anionic surfactant additive and stabilizer in coatings and inks. In polymer and plastics processing, it may act as a processing aid to improve dispersion and wetting of pigments and additives. In cosmetics and personal care as well as household cleaning formulations, it can function as a surfactant component aiding cleansing, emulsification and formula stability. It can also be used as an intermediate in the production of specialty surfactants and related formulations for industrial manufacturing, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.94
    methanol 8.7
    isopropanol 4.31
    water 0.03
    ethyl acetate 8.28
    n-propanol 5.74
    acetone 18.37
    n-butanol 5.62
    acetonitrile 4.76
    DMF 55.4
    toluene 8.7
    isobutanol 4.33
    1,4-dioxane 18.87
    methyl acetate 8.76
    THF 66.89
    2-butanone 18.57
    n-pentanol 6.52
    sec-butanol 5.82
    n-hexane 0.77
    ethylene glycol 0.93
    NMP 151.5
    cyclohexane 2.6
    DMSO 66.89
    n-butyl acetate 11.84
    n-octanol 8.31
    chloroform 46.96
    n-propyl acetate 12.3
    acetic acid 12.71
    dichloromethane 48.97
    cyclohexanone 56.8
    propylene glycol 2.4
    isopropyl acetate 9.22
    DMAc 118.81
    2-ethoxyethanol 18.96
    isopentanol 6.1
    n-heptane 0.77
    ethyl formate 7.84
    1,2-dichloroethane 31.34
    n-hexanol 4.9
    2-methoxyethanol 19.59
    isobutyl acetate 8.44
    tetrachloromethane 5.42
    n-pentyl acetate 21.71
    transcutol 97.67
    n-heptanol 7.08
    ethylbenzene 6.73
    MIBK 13.96
    2-propoxyethanol 17.74
    tert-butanol 6.91
    MTBE 7.86
    2-butoxyethanol 23.02
    propionic acid 8.2
    o-xylene 9.3
    formic acid 5.96
    diethyl ether 5.69
    m-xylene 6.65
    p-xylene 8.5
    chlorobenzene 12.53
    dimethyl carbonate 6.91
    n-octane 0.63
    formamide 12.98
    cyclopentanone 70.61
    2-pentanone 16.73
    anisole 14.9
    cyclopentyl methyl ether 23.57
    gamma-butyrolactone 57.59
    1-methoxy-2-propanol 19.25
    pyridine 28.53
    3-pentanone 15.38
    furfural 50.91
    n-dodecane 0.57
    diethylene glycol 9.51
    diisopropyl ether 2.66
    tert-amyl alcohol 8.71
    acetylacetone 27.09
    n-hexadecane 0.68
    acetophenone 26.16
    methyl propionate 10.77
    isopentyl acetate 13.14
    trichloroethylene 62.56
    n-nonanol 8.88
    cyclohexanol 10.98
    benzyl alcohol 13.43
    2-ethylhexanol 5.02
    isooctanol 6.62
    dipropyl ether 6.5
    1,2-dichlorobenzene 17.63
    ethyl lactate 10.09
    propylene carbonate 26.48
    n-methylformamide 14.39
    2-pentanol 4.11
    n-pentane 0.63
    1-propoxy-2-propanol 16.55
    1-methoxy-2-propyl acetate 19.09
    2-(2-methoxypropoxy) propanol 31.79
    mesitylene 4.85
    ε-caprolactone 46.97
    p-cymene 5.06
    epichlorohydrin 57.0
    1,1,1-trichloroethane 22.43
    2-aminoethanol 3.41
    morpholine-4-carbaldehyde 71.64
    sulfolane 132.59
    2,2,4-trimethylpentane 0.86
    2-methyltetrahydrofuran 33.65
    n-hexyl acetate 25.0
    isooctane 0.39
    2-(2-butoxyethoxy)ethanol 39.76
    sec-butyl acetate 9.92
    tert-butyl acetate 16.56
    decalin 1.82
    glycerin 5.5
    diglyme 70.17
    acrylic acid 7.94
    isopropyl myristate 9.25
    n-butyric acid 13.89
    acetyl acetate 8.76
    di(2-ethylhexyl) phthalate 13.08
    ethyl propionate 10.3
    nitromethane 27.34
    1,2-diethoxyethane 20.57
    benzonitrile 12.78
    trioctyl phosphate 8.04
    1-bromopropane 12.26
    gamma-valerolactone 91.72
    n-decanol 5.8
    triethyl phosphate 10.21
    4-methyl-2-pentanol 3.7
    propionitrile 5.34
    vinylene carbonate 20.84
    1,1,2-trichlorotrifluoroethane 49.59
    DMS 14.97
    cumene 5.38
    2-octanol 5.81
    2-hexanone 18.08
    octyl acetate 12.59
    limonene 8.17
    1,2-dimethoxyethane 34.75
    ethyl orthosilicate 10.11
    tributyl phosphate 9.87
    diacetone alcohol 25.26
    N,N-dimethylaniline 16.54
    acrylonitrile 7.25
    aniline 10.38
    1,3-propanediol 5.8
    bromobenzene 13.52
    dibromomethane 28.25
    1,1,2,2-tetrachloroethane 63.9
    2-methyl-cyclohexyl acetate 18.47
    tetrabutyl urea 20.67
    diisobutyl methanol 3.86
    2-phenylethanol 11.8
    styrene 7.41
    dioctyl adipate 19.69
    dimethyl sulfate 21.94
    ethyl butyrate 11.92
    methyl lactate 10.99
    butyl lactate 21.23
    diethyl carbonate 7.68
    propanediol butyl ether 23.38
    triethyl orthoformate 12.34
    p-tert-butyltoluene 4.74
    methyl 4-tert-butylbenzoate 34.82
    morpholine 31.51
    tert-butylamine 3.96
    n-dodecanol 3.94
    dimethoxymethane 21.04
    ethylene carbonate 16.2
    cyrene 41.05
    2-ethoxyethyl acetate 28.78
    2-ethylhexyl acetate 11.53
    1,2,4-trichlorobenzene 22.48
    4-methylpyridine 24.67
    dibutyl ether 9.84
    2,6-dimethyl-4-heptanol 3.86
    DEF 30.86
    dimethyl isosorbide 62.26
    tetrachloroethylene 35.94
    eugenol 31.07
    triacetin 34.04
    span 80 28.45
    1,4-butanediol 3.38
    1,1-dichloroethane 18.2
    2-methyl-1-pentanol 7.48
    methyl formate 9.19
    2-methyl-1-butanol 6.42
    n-decane 1.15
    butyronitrile 6.78
    3,7-dimethyl-1-octanol 7.51
    1-chlorooctane 6.38
    1-chlorotetradecane 2.29
    n-nonane 0.96
    undecane 0.78
    tert-butylcyclohexane 1.2
    cyclooctane 0.89
    cyclopentanol 13.45
    tetrahydropyran 22.35
    tert-amyl methyl ether 9.91
    2,5,8-trioxanonane 53.16
    1-hexene 3.27
    2-isopropoxyethanol 13.96
    2,2,2-trifluoroethanol 6.54
    methyl butyrate 17.28

    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