2-(Butylthio)dodecanoic acid

Overview IFRA Request a quote

  • Identifiers

    CAS number
    71436-87-8

    Molecular formula
    C16H32O2S

    SMILES
    CCCCCCCCCCC(C(=O)O)SCCCC

    Safety labels

  • Odor profile

    Fragrance
    Meaty 50.44%
    Fatty 45.16%
    Sulfurous 43.08%
    Savory 41.86%
    Citrus 40.44%
    Grapefruit 37.34%
    Tropical 35.75%
    Fruity 34.68%
    Roasted 32.54%
    Herbal 32.17%

     

    Flavor
    Bland 30.09%
    Mild 28.74%
    Fatty 26.45%
    Faint 23.99%
    Odorless 23.1%
    Slightly waxy 22.6%
    Waxy 22.05%
    Bay oil 21.65%
    Delicate 21.21%
    Skunky 21.02%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.8

    pKa est.
    6.11 (neutral)

    Molecular weight
    288.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    371°C

    Flash point

    • 176.19 ˚C est.

  • Synonyms

    • 2-(Butylthio)dodecanoic acid
    • 71436-87-8
    • EINECS 275-446-4
    • RefChem:84609
    • 275-446-4
    • 2-(BUTYLSULFANYL)DODECANOIC ACID
    • DTXSID80991826
    • COPIFQGFBVOZOJ-UHFFFAOYSA-N
    • NS00061750
    • 71436-87-8

  • Applications

    2-(Butylthio)dodecanoic acid (CAS 71436-87-8) may serve as an intermediate in the synthesis of sulfur-containing specialty chemicals, including surfactants and lubricant additives. Its long aliphatic chain and thioether functionality can contribute to lubricity, making it a potential friction-modifying component in industrial lubricants and metalworking fluids. It can be used as a building block or compatibilizer in coatings, inks, and adhesives to enhance hydrophobicity and interfacial properties. In polymer chemistry, it may be evaluated as a precursor or modifier for specialty polymers and plasticizers derived from fatty acid chemistry. Depending on formulation and regulatory constraints, it might also be explored for fragrance or cosmetic formulations as a fatty-acid–derived ingredient, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1720.84
    methanol 1257.42
    isopropanol 1841.92
    water 0.03
    ethyl acetate 2016.38
    n-propanol 1630.19
    acetone 3227.75
    n-butanol 1370.47
    acetonitrile 617.09
    DMF 4608.32
    toluene 834.92
    isobutanol 1321.75
    1,4-dioxane 2063.31
    methyl acetate 1207.35
    THF 5690.69
    2-butanone 2483.11
    n-pentanol 1032.61
    sec-butanol 1443.54
    n-hexane 241.52
    ethylene glycol 89.31
    NMP 4731.7
    cyclohexane 644.74
    DMSO 5410.37
    n-butyl acetate 2232.28
    n-octanol 462.67
    chloroform 2343.31
    n-propyl acetate 2093.36
    acetic acid 826.31
    dichloromethane 2346.82
    cyclohexanone 5855.97
    propylene glycol 338.22
    isopropyl acetate 1806.61
    DMAc 3127.23
    2-ethoxyethanol 1408.8
    isopentanol 1380.37
    n-heptane 123.97
    ethyl formate 922.07
    1,2-dichloroethane 2755.43
    n-hexanol 909.68
    2-methoxyethanol 2199.87
    isobutyl acetate 1185.78
    tetrachloromethane 529.95
    n-pentyl acetate 1886.69
    transcutol 4348.73
    n-heptanol 515.77
    ethylbenzene 446.2
    MIBK 1757.68
    2-propoxyethanol 1576.09
    tert-butanol 2135.78
    MTBE 2215.0
    2-butoxyethanol 1214.33
    propionic acid 1033.58
    o-xylene 597.74
    formic acid 169.29
    diethyl ether 1941.96
    m-xylene 644.72
    p-xylene 584.1
    chlorobenzene 1231.19
    dimethyl carbonate 411.47
    n-octane 51.6
    formamide 480.33
    cyclopentanone 5496.15
    2-pentanone 2801.07
    anisole 928.45
    cyclopentyl methyl ether 3150.69
    gamma-butyrolactone 4158.11
    1-methoxy-2-propanol 2240.82
    pyridine 2375.27
    3-pentanone 1661.01
    furfural 2535.63
    n-dodecane 25.64
    diethylene glycol 665.27
    diisopropyl ether 667.11
    tert-amyl alcohol 1736.07
    acetylacetone 2546.85
    n-hexadecane 33.4
    acetophenone 1120.73
    methyl propionate 1467.39
    isopentyl acetate 1938.8
    trichloroethylene 4160.75
    n-nonanol 410.34
    cyclohexanol 2109.91
    benzyl alcohol 755.55
    2-ethylhexanol 679.6
    isooctanol 502.01
    dipropyl ether 1112.55
    1,2-dichlorobenzene 1169.25
    ethyl lactate 562.14
    propylene carbonate 2130.37
    n-methylformamide 1460.74
    2-pentanol 1147.14
    n-pentane 160.49
    1-propoxy-2-propanol 1557.96
    1-methoxy-2-propyl acetate 1645.34
    2-(2-methoxypropoxy) propanol 778.27
    mesitylene 430.35
    ε-caprolactone 3869.74
    p-cymene 298.77
    epichlorohydrin 3947.3
    1,1,1-trichloroethane 2368.71
    2-aminoethanol 484.52
    morpholine-4-carbaldehyde 3427.31
    sulfolane 6594.25
    2,2,4-trimethylpentane 98.56
    2-methyltetrahydrofuran 4160.65
    n-hexyl acetate 1718.21
    isooctane 72.03
    2-(2-butoxyethoxy)ethanol 1221.44
    sec-butyl acetate 1401.19
    tert-butyl acetate 2210.04
    decalin 177.08
    glycerin 387.95
    diglyme 2631.01
    acrylic acid 606.11
    isopropyl myristate 476.7
    n-butyric acid 2233.32
    acetyl acetate 916.16
    di(2-ethylhexyl) phthalate 369.58
    ethyl propionate 1461.97
    nitromethane 1903.84
    1,2-diethoxyethane 1878.22
    benzonitrile 1021.91
    trioctyl phosphate 316.84
    1-bromopropane 1548.26
    gamma-valerolactone 5882.83
    n-decanol 270.98
    triethyl phosphate 449.83
    4-methyl-2-pentanol 675.8
    propionitrile 821.8
    vinylene carbonate 1433.03
    1,1,2-trichlorotrifluoroethane 2241.08
    DMS 817.84
    cumene 299.55
    2-octanol 461.32
    2-hexanone 1997.48
    octyl acetate 595.14
    limonene 618.68
    1,2-dimethoxyethane 2577.79
    ethyl orthosilicate 461.54
    tributyl phosphate 428.39
    diacetone alcohol 2112.51
    N,N-dimethylaniline 639.64
    acrylonitrile 843.76
    aniline 1048.52
    1,3-propanediol 913.69
    bromobenzene 1306.38
    dibromomethane 1741.71
    1,1,2,2-tetrachloroethane 3968.79
    2-methyl-cyclohexyl acetate 1014.21
    tetrabutyl urea 633.35
    diisobutyl methanol 425.94
    2-phenylethanol 719.26
    styrene 595.66
    dioctyl adipate 695.67
    dimethyl sulfate 976.43
    ethyl butyrate 1380.66
    methyl lactate 638.19
    butyl lactate 1110.02
    diethyl carbonate 634.18
    propanediol butyl ether 1015.55
    triethyl orthoformate 861.59
    p-tert-butyltoluene 296.5
    methyl 4-tert-butylbenzoate 935.98
    morpholine 3897.22
    tert-butylamine 1278.08
    n-dodecanol 193.37
    dimethoxymethane 2034.42
    ethylene carbonate 1441.43
    cyrene 866.24
    2-ethoxyethyl acetate 1822.13
    2-ethylhexyl acetate 1478.98
    1,2,4-trichlorobenzene 1385.35
    4-methylpyridine 2536.89
    dibutyl ether 974.5
    2,6-dimethyl-4-heptanol 425.94
    DEF 3157.33
    dimethyl isosorbide 1615.84
    tetrachloroethylene 2312.47
    eugenol 775.36
    triacetin 1198.4
    span 80 832.4
    1,4-butanediol 357.72
    1,1-dichloroethane 2331.39
    2-methyl-1-pentanol 922.59
    methyl formate 717.31
    2-methyl-1-butanol 1211.5
    n-decane 61.91
    butyronitrile 1234.9
    3,7-dimethyl-1-octanol 537.27
    1-chlorooctane 416.02
    1-chlorotetradecane 116.89
    n-nonane 63.96
    undecane 37.4
    tert-butylcyclohexane 135.79
    cyclooctane 140.86
    cyclopentanol 2160.65
    tetrahydropyran 4319.33
    tert-amyl methyl ether 1566.08
    2,5,8-trioxanonane 1309.7
    1-hexene 870.57
    2-isopropoxyethanol 1089.66
    2,2,2-trifluoroethanol 295.46
    methyl butyrate 2293.23

    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