Propanoic acid, 3-(hexylthio)-, methyl ester

Overview IFRA Request a quote

  • Identifiers

    CAS number
    67859-54-5

    Molecular formula
    C10H20O2S

    SMILES
    CCCCCCSCCC(=O)OC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 78.54%
    Sulfurous 73.73%
    Tropical 67.72%
    Green 60.38%
    Vegetable 48.03%
    Onion 41.8%
    Pineapple 39.63%
    Savory 37.2%
    Alliaceous 35.72%
    Meaty 35.06%

     

    Flavor
    Green 51.12%
    Tropical 47.84%
    Fruity 45.22%
    Sulfury 37.72%
    Sulfurous 35.47%
    Vegetable 31.41%
    Waxy 30.72%
    Fatty 29.57%
    Metallic 27.85%
    Mushroom 27.83%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    7.32 (neutral)

    Molecular weight
    204.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    262°C

    Flash point

    • 111.81 ˚C est.

  • Synonyms

    • Propanoic acid, 3-(hexylthio)-, methyl ester
    • RefChem:869374
    • Methyl 3-(hexylthio)propionate
    • methyl 3-(hexylsulfanyl)propanoate
    • 67859-54-5
    • L3XVS4FHY6
    • 3-hexylsulfanyl-propionic acid methyl ester
    • EINECS 267-401-2
    • UNII-L3XVS4FHY6
    • SCHEMBL8895243
    • DTXSID7070715
    • WPTNLVDNPQJRAQ-UHFFFAOYSA-N
    • NS00036234
    • 67859-54-5

  • Applications

    Propanoic acid, 3-(hexylthio)-, methyl ester (CAS 67859-54-5) is a specialty chemical used as an intermediate in fragrance chemistry and related organic synthesis, where the hexylthio substituent enables construction of sulfur-containing esters; in perfumery it can serve as a fragrance ingredient or fixative, contributing to scent profile and longevity; in cosmetics and personal care it may be employed as a fragrance component within complex formulations; in household products such as cleaners and air fresheners it may appear as a fragrance additive; in industrial manufacturing it is evaluated as a building block for sulfur-containing ester derivatives used in coatings, inks, and adhesive formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4579.94
    methanol 4513.89
    isopropanol 3162.21
    water 0.09
    ethyl acetate 5105.71
    n-propanol 2933.52
    acetone 9381.93
    n-butanol 2252.07
    acetonitrile 4369.9
    DMF 5452.29
    toluene 1700.25
    isobutanol 1812.51
    1,4-dioxane 6374.04
    methyl acetate 3497.08
    THF 6951.76
    2-butanone 4970.39
    n-pentanol 1775.78
    sec-butanol 2359.99
    n-hexane 204.36
    ethylene glycol 342.31
    NMP 3199.55
    cyclohexane 572.58
    DMSO 9024.85
    n-butyl acetate 2576.23
    n-octanol 480.03
    chloroform 6271.24
    n-propyl acetate 2993.18
    acetic acid 3228.67
    dichloromethane 6162.43
    cyclohexanone 7054.91
    propylene glycol 729.82
    isopropyl acetate 2686.31
    DMAc 3086.49
    2-ethoxyethanol 3131.37
    isopentanol 1933.27
    n-heptane 92.48
    ethyl formate 2223.92
    1,2-dichloroethane 4826.23
    n-hexanol 1184.52
    2-methoxyethanol 4725.16
    isobutyl acetate 1395.79
    tetrachloromethane 826.11
    n-pentyl acetate 1447.18
    transcutol 9767.44
    n-heptanol 435.6
    ethylbenzene 680.01
    MIBK 1892.11
    2-propoxyethanol 2166.55
    tert-butanol 3396.18
    MTBE 3253.56
    2-butoxyethanol 1107.46
    propionic acid 2053.15
    o-xylene 793.57
    formic acid 693.05
    diethyl ether 3970.94
    m-xylene 911.59
    p-xylene 850.68
    chlorobenzene 2076.01
    dimethyl carbonate 643.33
    n-octane 37.84
    formamide 1546.1
    cyclopentanone 5742.97
    2-pentanone 4245.38
    anisole 1573.51
    cyclopentyl methyl ether 3288.58
    gamma-butyrolactone 4764.48
    1-methoxy-2-propanol 3227.32
    pyridine 5384.58
    3-pentanone 2242.1
    furfural 4068.78
    n-dodecane 26.02
    diethylene glycol 1406.53
    diisopropyl ether 735.59
    tert-amyl alcohol 2488.47
    acetylacetone 4396.03
    n-hexadecane 32.13
    acetophenone 1451.51
    methyl propionate 2469.58
    isopentyl acetate 1900.67
    trichloroethylene 8197.32
    n-nonanol 399.88
    cyclohexanol 2616.7
    benzyl alcohol 1360.86
    2-ethylhexanol 718.11
    isooctanol 392.56
    dipropyl ether 1058.64
    1,2-dichlorobenzene 1675.22
    ethyl lactate 708.09
    propylene carbonate 2271.72
    n-methylformamide 2762.99
    2-pentanol 1581.62
    n-pentane 143.37
    1-propoxy-2-propanol 1748.55
    1-methoxy-2-propyl acetate 2116.26
    2-(2-methoxypropoxy) propanol 1013.91
    mesitylene 504.12
    ε-caprolactone 4743.62
    p-cymene 309.1
    epichlorohydrin 6036.86
    1,1,1-trichloroethane 4320.28
    2-aminoethanol 1110.38
    morpholine-4-carbaldehyde 4412.32
    sulfolane 4926.98
    2,2,4-trimethylpentane 74.86
    2-methyltetrahydrofuran 5687.16
    n-hexyl acetate 1577.84
    isooctane 60.34
    2-(2-butoxyethoxy)ethanol 1660.89
    sec-butyl acetate 1771.73
    tert-butyl acetate 2494.6
    decalin 175.14
    glycerin 833.5
    diglyme 3803.97
    acrylic acid 1431.99
    isopropyl myristate 444.25
    n-butyric acid 3671.96
    acetyl acetate 2231.55
    di(2-ethylhexyl) phthalate 374.47
    ethyl propionate 1908.34
    nitromethane 6563.49
    1,2-diethoxyethane 3212.72
    benzonitrile 2111.5
    trioctyl phosphate 264.31
    1-bromopropane 2391.15
    gamma-valerolactone 7295.3
    n-decanol 262.12
    triethyl phosphate 487.21
    4-methyl-2-pentanol 702.21
    propionitrile 2480.27
    vinylene carbonate 2096.57
    1,1,2-trichlorotrifluoroethane 3660.0
    DMS 1111.0
    cumene 350.63
    2-octanol 367.72
    2-hexanone 2724.0
    octyl acetate 547.45
    limonene 569.83
    1,2-dimethoxyethane 5317.66
    ethyl orthosilicate 504.71
    tributyl phosphate 410.63
    diacetone alcohol 2296.81
    N,N-dimethylaniline 814.88
    acrylonitrile 2847.29
    aniline 2047.35
    1,3-propanediol 1782.75
    bromobenzene 2248.1
    dibromomethane 4081.06
    1,1,2,2-tetrachloroethane 6709.16
    2-methyl-cyclohexyl acetate 969.14
    tetrabutyl urea 537.39
    diisobutyl methanol 381.31
    2-phenylethanol 1039.7
    styrene 1118.13
    dioctyl adipate 733.67
    dimethyl sulfate 1040.64
    ethyl butyrate 1566.42
    methyl lactate 815.29
    butyl lactate 929.41
    diethyl carbonate 885.91
    propanediol butyl ether 1138.73
    triethyl orthoformate 952.06
    p-tert-butyltoluene 298.63
    methyl 4-tert-butylbenzoate 804.2
    morpholine 8785.36
    tert-butylamine 1710.19
    n-dodecanol 184.57
    dimethoxymethane 2800.34
    ethylene carbonate 1956.57
    cyrene 931.7
    2-ethoxyethyl acetate 2097.01
    2-ethylhexyl acetate 1420.28
    1,2,4-trichlorobenzene 1951.76
    4-methylpyridine 4923.77
    dibutyl ether 1105.52
    2,6-dimethyl-4-heptanol 381.31
    DEF 3911.31
    dimethyl isosorbide 1711.15
    tetrachloroethylene 4237.66
    eugenol 848.94
    triacetin 1349.68
    span 80 974.3
    1,4-butanediol 724.14
    1,1-dichloroethane 4837.75
    2-methyl-1-pentanol 1390.19
    methyl formate 1620.35
    2-methyl-1-butanol 1635.28
    n-decane 54.87
    butyronitrile 3082.05
    3,7-dimethyl-1-octanol 546.27
    1-chlorooctane 374.43
    1-chlorotetradecane 112.01
    n-nonane 56.66
    undecane 35.05
    tert-butylcyclohexane 132.04
    cyclooctane 125.12
    cyclopentanol 2394.57
    tetrahydropyran 7464.4
    tert-amyl methyl ether 1826.09
    2,5,8-trioxanonane 1950.46
    1-hexene 1119.51
    2-isopropoxyethanol 1897.47
    2,2,2-trifluoroethanol 658.63
    methyl butyrate 2928.05

    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