Hexanethioic acid S-propyl ester

Overview IFRA Request a quote

  • Identifiers

    CAS number
    2432-78-2

    Molecular formula
    C9H18OS

    SMILES
    CCCCCC(=O)SCCC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 82.04%
    Tropical 73.56%
    Green 67.9%
    Sulfurous 67.26%
    Vegetable 47.85%
    Cheesy 46.85%
    Herbal 37.23%
    Onion 33.67%
    Pineapple 33.42%
    Grapefruit 32.93%

     

    Flavor
    Green 62.05%
    Sulfury 43.46%
    Sulfurous 41.44%
    Tropical 38.0%
    Onion 33.8%
    Fruity 32.55%
    Vegetable 31.8%
    Tomato 30.39%
    Garlic 30.28%
    Metallic 29.94%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    7.96 (neutral)

    Molecular weight
    174.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    230°C

    Flash point

    • 88.72 ˚C est.

  • Synonyms

    • Hexanethioic acid S-propyl ester
    • RefChem:1086594
    • S-Propyl hexanethioate
    • 1-(propylsulfanyl)hexan-1-one
    • Hexanethioic acid, S-propyl ester
    • 2432-78-2
    • S-Propyl hexanethioate #
    • SCHEMBL3869237
    • SCHEMBL3869243
    • CHEBI:180249
    • XWEXGRZJPGGXCY-UHFFFAOYSA-N
    • 3J57W36LH5
    • DTXSID501314326
    • 2432-78-2

  • Applications

    Hexanethioic acid S-propyl ester (CAS 2432-78-2) is primarily used as an intermediate in organic synthesis, where its thioester functionality enables acyl-transfer and thioesterification steps to construct more complex molecules. In fragrance and cosmetics applications, it can serve as a sulfur-containing odor-active intermediate or building block for specialty notes, subject to formulation limits. It may also be employed as a precursor in the manufacture of agrochemical or pharmaceutical intermediates, enabling access to thioester- or carbonyl-containing scaffolds under controlled conditions. In industrial manufacturing, it can function as a reactive reagent in coatings, inks, or polymer formulations, where it participates in coupling or crosslinking reactions. Additionally, it may be used as a general reagent or solvent in laboratory settings or as a synthesis building block for specialty chemicals, with use limited by local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 7366.4
    methanol 6377.8
    isopropanol 6923.32
    water 0.3
    ethyl acetate 6520.88
    n-propanol 5661.32
    acetone 12380.37
    n-butanol 5353.27
    acetonitrile 6405.98
    DMF 10639.93
    toluene 3322.24
    isobutanol 4576.01
    1,4-dioxane 7885.64
    methyl acetate 4745.9
    THF 9762.24
    2-butanone 7585.18
    n-pentanol 3537.92
    sec-butanol 5365.84
    n-hexane 1307.41
    ethylene glycol 536.19
    NMP 5927.35
    cyclohexane 2765.28
    DMSO 7599.02
    n-butyl acetate 6806.03
    n-octanol 1690.42
    chloroform 12308.47
    n-propyl acetate 4139.32
    acetic acid 4617.3
    dichloromethane 9724.29
    cyclohexanone 12209.29
    propylene glycol 1089.28
    isopropyl acetate 3807.01
    DMAc 4610.97
    2-ethoxyethanol 2896.6
    isopentanol 4484.73
    n-heptane 807.17
    ethyl formate 3798.09
    1,2-dichloroethane 7174.29
    n-hexanol 4335.31
    2-methoxyethanol 5135.05
    isobutyl acetate 2159.2
    tetrachloromethane 1987.82
    n-pentyl acetate 3213.57
    transcutol 9302.74
    n-heptanol 1603.12
    ethylbenzene 1682.24
    MIBK 3083.72
    2-propoxyethanol 4452.16
    tert-butanol 6260.08
    MTBE 6054.34
    2-butoxyethanol 2305.0
    propionic acid 3497.01
    o-xylene 1627.27
    formic acid 745.25
    diethyl ether 6798.26
    m-xylene 1841.22
    p-xylene 2202.29
    chlorobenzene 4540.15
    dimethyl carbonate 962.13
    n-octane 317.21
    formamide 1359.4
    cyclopentanone 9255.82
    2-pentanone 6847.64
    anisole 2560.56
    cyclopentyl methyl ether 4938.44
    gamma-butyrolactone 7060.12
    1-methoxy-2-propanol 4055.79
    pyridine 9726.99
    3-pentanone 3919.56
    furfural 6175.31
    n-dodecane 176.94
    diethylene glycol 2034.28
    diisopropyl ether 1688.69
    tert-amyl alcohol 4610.06
    acetylacetone 5048.18
    n-hexadecane 216.12
    acetophenone 2489.9
    methyl propionate 3387.6
    isopentyl acetate 4974.0
    trichloroethylene 12917.29
    n-nonanol 1381.56
    cyclohexanol 5896.86
    benzyl alcohol 2250.19
    2-ethylhexanol 2603.3
    isooctanol 1285.96
    dipropyl ether 3268.19
    1,2-dichlorobenzene 3419.45
    ethyl lactate 944.27
    propylene carbonate 4039.96
    n-methylformamide 4103.21
    2-pentanol 4036.51
    n-pentane 1016.85
    1-propoxy-2-propanol 3703.19
    1-methoxy-2-propyl acetate 3439.6
    2-(2-methoxypropoxy) propanol 1704.86
    mesitylene 1099.82
    ε-caprolactone 7821.96
    p-cymene 992.81
    epichlorohydrin 7761.93
    1,1,1-trichloroethane 8288.84
    2-aminoethanol 1583.62
    morpholine-4-carbaldehyde 5596.74
    sulfolane 6804.01
    2,2,4-trimethylpentane 300.51
    2-methyltetrahydrofuran 8142.13
    n-hexyl acetate 3688.73
    isooctane 289.18
    2-(2-butoxyethoxy)ethanol 2612.84
    sec-butyl acetate 2511.61
    tert-butyl acetate 3402.24
    decalin 638.01
    glycerin 1148.61
    diglyme 5087.98
    acrylic acid 2503.07
    isopropyl myristate 1191.05
    n-butyric acid 6895.23
    acetyl acetate 2827.45
    di(2-ethylhexyl) phthalate 858.88
    ethyl propionate 2655.99
    nitromethane 7371.04
    1,2-diethoxyethane 4698.96
    benzonitrile 4573.66
    trioctyl phosphate 695.74
    1-bromopropane 5276.79
    gamma-valerolactone 9499.57
    n-decanol 917.04
    triethyl phosphate 885.1
    4-methyl-2-pentanol 1753.27
    propionitrile 5091.69
    vinylene carbonate 3898.5
    1,1,2-trichlorotrifluoroethane 4257.19
    DMS 1889.22
    cumene 909.39
    2-octanol 1337.65
    2-hexanone 4525.26
    octyl acetate 1475.06
    limonene 1941.53
    1,2-dimethoxyethane 6520.72
    ethyl orthosilicate 911.97
    tributyl phosphate 978.53
    diacetone alcohol 2967.85
    N,N-dimethylaniline 1490.92
    acrylonitrile 5287.95
    aniline 3419.54
    1,3-propanediol 2741.09
    bromobenzene 5016.25
    dibromomethane 7380.54
    1,1,2,2-tetrachloroethane 9949.96
    2-methyl-cyclohexyl acetate 1950.75
    tetrabutyl urea 1281.8
    diisobutyl methanol 1365.2
    2-phenylethanol 2389.49
    styrene 2566.25
    dioctyl adipate 1442.09
    dimethyl sulfate 1385.76
    ethyl butyrate 3175.67
    methyl lactate 1131.34
    butyl lactate 1939.84
    diethyl carbonate 1633.54
    propanediol butyl ether 2238.51
    triethyl orthoformate 1811.73
    p-tert-butyltoluene 916.29
    methyl 4-tert-butylbenzoate 1586.44
    morpholine 10243.67
    tert-butylamine 4311.54
    n-dodecanol 664.32
    dimethoxymethane 3810.64
    ethylene carbonate 3561.39
    cyrene 1281.33
    2-ethoxyethyl acetate 3050.83
    2-ethylhexyl acetate 3655.68
    1,2,4-trichlorobenzene 3647.22
    4-methylpyridine 9470.71
    dibutyl ether 3149.17
    2,6-dimethyl-4-heptanol 1365.2
    DEF 6422.64
    dimethyl isosorbide 2773.68
    tetrachloroethylene 6395.98
    eugenol 1662.91
    triacetin 2220.85
    span 80 1951.63
    1,4-butanediol 1087.6
    1,1-dichloroethane 9438.41
    2-methyl-1-pentanol 2791.27
    methyl formate 2614.11
    2-methyl-1-butanol 3924.22
    n-decane 373.21
    butyronitrile 7588.53
    3,7-dimethyl-1-octanol 1697.37
    1-chlorooctane 1453.68
    1-chlorotetradecane 465.79
    n-nonane 421.46
    undecane 239.93
    tert-butylcyclohexane 528.28
    cyclooctane 605.64
    cyclopentanol 4757.58
    tetrahydropyran 11874.16
    tert-amyl methyl ether 3313.23
    2,5,8-trioxanonane 2859.2
    1-hexene 4131.78
    2-isopropoxyethanol 2222.33
    2,2,2-trifluoroethanol 953.68
    methyl butyrate 4692.78

    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