4-Sulfanylbutyl acetate

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  • Identifiers

    CAS number
    89534-39-4

    Molecular formula
    C6H12O2S

    SMILES
    CC(=O)OCCCCS

  • Odor profile

    Fragrance
    Fruity 86.07%
    Sulfurous 71.36%
    Tropical 54.1%
    Meaty 53.17%
    Onion 37.41%
    Grape 35.26%
    Sweet 33.86%
    Roasted 33.21%
    Savory 32.6%
    Cheesy 31.78%

     

    Flavor
    Fruity 58.36%
    Sweet 49.66%
    Tropical 37.69%
    Fruit 32.82%
    Sulfurous 31.66%
    Pineapple 31.52%
    Spicy 29.86%
    Ripe 27.82%
    Fatty 26.94%
    Sulfury 26.92%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    8.04 (weak base)

    Molecular weight
    148.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    218°C

    Flash point

    • 69.39 ˚C est.

  • Synonyms

    • 89534-39-4
    • SCHEMBL16393970
    • DTXSID801300510
    • 1-Butanol, 4-mercapto-, 1-acetate

  • Applications

    4-Sulfanylbutyl acetate (CAS 89534-39-4) is a thiol-containing ester that may be used as a fragrance intermediate and odorant in perfumery and personal care, and as a building block for sulfur-containing polymers and specialty monomers in plastics, coatings, and adhesives. It can also serve as an industrial manufacturing intermediate to synthesize other sulfur-functional compounds and as a reactive thiol component in coating systems to influence cure and adhesion. In household products, it may contribute to fragrance profiles when formulated, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 976.69
    methanol 1738.52
    isopropanol 671.38
    water 22.73
    ethyl acetate 242.99
    n-propanol 599.02
    acetone 967.24
    n-butanol 430.95
    acetonitrile 567.12
    DMF 1776.57
    toluene 108.32
    isobutanol 358.13
    1,4-dioxane 782.78
    methyl acetate 355.47
    THF 829.35
    2-butanone 441.0
    n-pentanol 285.19
    sec-butanol 402.97
    n-hexane 25.03
    ethylene glycol 383.58
    NMP 1028.95
    cyclohexane 40.04
    DMSO 1503.17
    n-butyl acetate 136.34
    n-octanol 98.7
    chloroform 658.1
    n-propyl acetate 146.81
    acetic acid 1347.13
    dichloromethane 514.89
    cyclohexanone 553.14
    propylene glycol 359.0
    isopropyl acetate 132.14
    DMAc 1068.41
    2-ethoxyethanol 536.15
    isopentanol 289.18
    n-heptane 11.61
    ethyl formate 244.85
    1,2-dichloroethane 311.56
    n-hexanol 185.29
    2-methoxyethanol 1043.35
    isobutyl acetate 95.6
    tetrachloromethane 89.53
    n-pentyl acetate 103.85
    transcutol 1056.56
    n-heptanol 75.1
    ethylbenzene 58.06
    MIBK 144.51
    2-propoxyethanol 382.62
    tert-butanol 578.2
    MTBE 257.93
    2-butoxyethanol 189.03
    propionic acid 522.99
    o-xylene 83.75
    formic acid 678.74
    diethyl ether 261.19
    m-xylene 77.74
    p-xylene 88.77
    chlorobenzene 170.39
    dimethyl carbonate 95.1
    n-octane 5.32
    formamide 716.16
    cyclopentanone 629.55
    2-pentanone 276.79
    anisole 168.59
    cyclopentyl methyl ether 259.53
    gamma-butyrolactone 634.63
    1-methoxy-2-propanol 544.25
    pyridine 504.88
    3-pentanone 187.06
    furfural 610.78
    n-dodecane 6.16
    diethylene glycol 438.44
    diisopropyl ether 46.16
    tert-amyl alcohol 368.03
    acetylacetone 331.79
    n-hexadecane 6.99
    acetophenone 178.0
    methyl propionate 203.53
    isopentyl acetate 120.56
    trichloroethylene 602.81
    n-nonanol 84.44
    cyclohexanol 340.83
    benzyl alcohol 203.58
    2-ethylhexanol 87.47
    isooctanol 57.57
    dipropyl ether 77.72
    1,2-dichlorobenzene 143.89
    ethyl lactate 101.83
    propylene carbonate 265.73
    n-methylformamide 706.55
    2-pentanol 205.88
    n-pentane 23.73
    1-propoxy-2-propanol 214.07
    1-methoxy-2-propyl acetate 156.93
    2-(2-methoxypropoxy) propanol 217.64
    mesitylene 47.41
    ε-caprolactone 405.01
    p-cymene 36.76
    epichlorohydrin 508.02
    1,1,1-trichloroethane 266.14
    2-aminoethanol 559.93
    morpholine-4-carbaldehyde 873.26
    sulfolane 735.63
    2,2,4-trimethylpentane 13.03
    2-methyltetrahydrofuran 499.65
    n-hexyl acetate 158.36
    isooctane 8.18
    2-(2-butoxyethoxy)ethanol 296.66
    sec-butyl acetate 90.89
    tert-butyl acetate 150.71
    decalin 17.81
    glycerin 482.48
    diglyme 505.01
    acrylic acid 542.65
    isopropyl myristate 59.36
    n-butyric acid 433.88
    acetyl acetate 178.76
    di(2-ethylhexyl) phthalate 80.19
    ethyl propionate 115.78
    nitromethane 1391.99
    1,2-diethoxyethane 209.88
    benzonitrile 245.09
    trioctyl phosphate 52.28
    1-bromopropane 168.82
    gamma-valerolactone 801.59
    n-decanol 60.77
    triethyl phosphate 63.67
    4-methyl-2-pentanol 97.13
    propionitrile 300.14
    vinylene carbonate 275.34
    1,1,2-trichlorotrifluoroethane 558.93
    DMS 150.63
    cumene 41.02
    2-octanol 54.75
    2-hexanone 190.03
    octyl acetate 78.2
    limonene 56.36
    1,2-dimethoxyethane 703.82
    ethyl orthosilicate 60.41
    tributyl phosphate 68.02
    diacetone alcohol 229.46
    N,N-dimethylaniline 125.84
    acrylonitrile 414.63
    aniline 218.45
    1,3-propanediol 623.94
    bromobenzene 150.21
    dibromomethane 320.75
    1,1,2,2-tetrachloroethane 491.83
    2-methyl-cyclohexyl acetate 95.4
    tetrabutyl urea 100.12
    diisobutyl methanol 51.98
    2-phenylethanol 140.54
    styrene 89.62
    dioctyl adipate 105.37
    dimethyl sulfate 197.3
    ethyl butyrate 91.09
    methyl lactate 166.78
    butyl lactate 113.07
    diethyl carbonate 69.83
    propanediol butyl ether 258.66
    triethyl orthoformate 75.24
    p-tert-butyltoluene 36.29
    methyl 4-tert-butylbenzoate 139.23
    morpholine 937.93
    tert-butylamine 287.62
    n-dodecanol 46.04
    dimethoxymethane 404.72
    ethylene carbonate 213.75
    cyrene 223.84
    2-ethoxyethyl acetate 168.15
    2-ethylhexyl acetate 95.1
    1,2,4-trichlorobenzene 212.18
    4-methylpyridine 428.65
    dibutyl ether 85.71
    2,6-dimethyl-4-heptanol 51.98
    DEF 381.4
    dimethyl isosorbide 272.48
    tetrachloroethylene 363.2
    eugenol 160.21
    triacetin 202.39
    span 80 195.15
    1,4-butanediol 260.86
    1,1-dichloroethane 319.69
    2-methyl-1-pentanol 208.29
    methyl formate 429.75
    2-methyl-1-butanol 275.41
    n-decane 10.0
    butyronitrile 290.48
    3,7-dimethyl-1-octanol 86.55
    1-chlorooctane 44.55
    1-chlorotetradecane 19.97
    n-nonane 9.01
    undecane 7.59
    tert-butylcyclohexane 16.35
    cyclooctane 8.95
    cyclopentanol 425.51
    tetrahydropyran 564.58
    tert-amyl methyl ether 171.99
    2,5,8-trioxanonane 365.46
    1-hexene 104.7
    2-isopropoxyethanol 287.04
    2,2,2-trifluoroethanol 338.07
    methyl butyrate 179.52

    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