3-Pentanethiol

Overview IFRA Request a quote

  • Identifiers

    CAS number
    616-31-9

    Molecular formula
    C5H12S

    SMILES
    CCC(CC)S

    Safety labels

    Flammable
    Flammable

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 86.0%
    Fruity 69.15%
    Meaty 62.36%
    Onion 58.49%
    Roasted 55.35%
    Savory 54.03%
    Tropical 49.34%
    Alliaceous 47.63%
    Vegetable 43.57%
    Garlic 43.27%

     

    Flavor
    Sulfurous 63.84%
    Onion 55.64%
    Meaty 42.25%
    Sulfury 36.72%
    Fishy 32.99%
    Garlic 31.54%
    Vegetable 30.4%
    Gassy 30.03%
    Ammoniacal 25.76%
    Burnt 24.96%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    10.1 (weak base)

    Molecular weight
    104.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    111°C

    Flash point

    • 10.33 ˚C est.

    Solubility expt.

    • Very Slightly soluble in water
    • Soluble (in ethanol)

  • Synonyms

    • Pentane-3-thiol
    • 3-Pentanethiol
    • 616-31-9
    • UNII-43Q9692OIT
    • 43Q9692OIT
    • EINECS 210-476-3
    • 3-PENTYL MERCAPTAN
    • FEMA NO. 4694
    • J100.768H
    • 1-Ethylpropyl hydrosulfide
    • SCHEMBL24492
    • 1-Ethylpropyl hydrosulfide #
    • DTXSID70210598
    • AKOS009254789
    • CS-0253155
    • NS00022509
    • EN300-62572
    • Q27258664

  • Applications

    3-Pentanethiol (CAS 616-31-9) may be used as an odorant component in perfumery and flavor research; it serves as a thiol-building block in organic synthesis for the preparation of thioether and disulfide derivatives; it functions as a reactive building block in polymer and coating chemistries via thiol-ene and related click-type reactions; and it can act as a functional reagent in specialty coatings and adhesive formulations for material functionalization.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 122.18
    methanol 96.58
    isopropanol 94.97
    water 0.07
    ethyl acetate 165.81
    n-propanol 120.28
    acetone 136.19
    n-butanol 147.86
    acetonitrile 88.36
    DMF 81.32
    toluene 115.55
    isobutanol 83.46
    1,4-dioxane 342.78
    methyl acetate 119.93
    THF 581.4
    2-butanone 171.63
    n-pentanol 99.65
    sec-butanol 119.93
    n-hexane 99.52
    ethylene glycol 10.89
    NMP 187.88
    cyclohexane 151.14
    DMSO 128.4
    n-butyl acetate 415.88
    n-octanol 95.13
    chloroform 447.19
    n-propyl acetate 143.78
    acetic acid 84.17
    dichloromethane 327.68
    cyclohexanone 312.71
    propylene glycol 20.9
    isopropyl acetate 118.32
    DMAc 96.14
    2-ethoxyethanol 96.32
    isopentanol 118.18
    n-heptane 174.01
    ethyl formate 78.71
    1,2-dichloroethane 201.82
    n-hexanol 246.48
    2-methoxyethanol 126.53
    isobutyl acetate 96.82
    tetrachloromethane 150.93
    n-pentyl acetate 167.81
    transcutol 446.1
    n-heptanol 106.34
    ethylbenzene 62.45
    MIBK 104.05
    2-propoxyethanol 243.49
    tert-butanol 143.94
    MTBE 186.17
    2-butoxyethanol 136.44
    propionic acid 75.5
    o-xylene 73.36
    formic acid 14.87
    diethyl ether 278.9
    m-xylene 70.56
    p-xylene 81.27
    chlorobenzene 159.57
    dimethyl carbonate 23.29
    n-octane 47.25
    formamide 21.23
    cyclopentanone 296.22
    2-pentanone 169.64
    anisole 108.77
    cyclopentyl methyl ether 254.92
    gamma-butyrolactone 238.7
    1-methoxy-2-propanol 106.78
    pyridine 256.03
    3-pentanone 130.57
    furfural 210.14
    n-dodecane 24.93
    diethylene glycol 102.94
    diisopropyl ether 92.93
    tert-amyl alcohol 151.06
    acetylacetone 132.63
    n-hexadecane 28.14
    acetophenone 93.06
    methyl propionate 87.35
    isopentyl acetate 278.15
    trichloroethylene 338.89
    n-nonanol 94.0
    cyclohexanol 158.72
    benzyl alcohol 73.19
    2-ethylhexanol 197.25
    isooctanol 89.73
    dipropyl ether 343.93
    1,2-dichlorobenzene 139.19
    ethyl lactate 40.21
    propylene carbonate 148.61
    n-methylformamide 43.41
    2-pentanol 108.36
    n-pentane 91.59
    1-propoxy-2-propanol 231.04
    1-methoxy-2-propyl acetate 187.46
    2-(2-methoxypropoxy) propanol 134.31
    mesitylene 52.47
    ε-caprolactone 263.91
    p-cymene 93.36
    epichlorohydrin 251.18
    1,1,1-trichloroethane 269.28
    2-aminoethanol 31.63
    morpholine-4-carbaldehyde 175.93
    sulfolane 255.45
    2,2,4-trimethylpentane 36.81
    2-methyltetrahydrofuran 437.53
    n-hexyl acetate 174.37
    isooctane 28.67
    2-(2-butoxyethoxy)ethanol 180.26
    sec-butyl acetate 104.06
    tert-butyl acetate 143.53
    decalin 53.14
    glycerin 27.72
    diglyme 307.02
    acrylic acid 51.61
    isopropyl myristate 95.35
    n-butyric acid 152.55
    acetyl acetate 101.18
    di(2-ethylhexyl) phthalate 69.3
    ethyl propionate 101.87
    nitromethane 97.08
    1,2-diethoxyethane 327.75
    benzonitrile 126.58
    trioctyl phosphate 59.28
    1-bromopropane 253.28
    gamma-valerolactone 266.95
    n-decanol 71.62
    triethyl phosphate 94.61
    4-methyl-2-pentanol 67.91
    propionitrile 110.43
    vinylene carbonate 109.83
    1,1,2-trichlorotrifluoroethane 143.32
    DMS 84.67
    cumene 50.0
    2-octanol 75.42
    2-hexanone 163.69
    octyl acetate 104.79
    limonene 172.83
    1,2-dimethoxyethane 225.48
    ethyl orthosilicate 102.41
    tributyl phosphate 75.67
    diacetone alcohol 124.74
    N,N-dimethylaniline 71.14
    acrylonitrile 88.5
    aniline 103.86
    1,3-propanediol 61.22
    bromobenzene 181.7
    dibromomethane 292.01
    1,1,2,2-tetrachloroethane 289.75
    2-methyl-cyclohexyl acetate 170.32
    tetrabutyl urea 87.24
    diisobutyl methanol 116.95
    2-phenylethanol 131.01
    styrene 82.67
    dioctyl adipate 109.74
    dimethyl sulfate 38.33
    ethyl butyrate 253.06
    methyl lactate 33.41
    butyl lactate 95.05
    diethyl carbonate 131.71
    propanediol butyl ether 88.76
    triethyl orthoformate 186.58
    p-tert-butyltoluene 95.79
    methyl 4-tert-butylbenzoate 104.29
    morpholine 336.97
    tert-butylamine 122.1
    n-dodecanol 58.17
    dimethoxymethane 88.53
    ethylene carbonate 104.26
    cyrene 95.04
    2-ethoxyethyl acetate 175.33
    2-ethylhexyl acetate 262.12
    1,2,4-trichlorobenzene 155.31
    4-methylpyridine 209.04
    dibutyl ether 211.83
    2,6-dimethyl-4-heptanol 116.95
    DEF 133.96
    dimethyl isosorbide 249.99
    tetrachloroethylene 213.01
    eugenol 98.26
    triacetin 125.7
    span 80 145.89
    1,4-butanediol 22.82
    1,1-dichloroethane 217.65
    2-methyl-1-pentanol 100.7
    methyl formate 31.56
    2-methyl-1-butanol 115.49
    n-decane 44.59
    butyronitrile 161.15
    3,7-dimethyl-1-octanol 115.24
    1-chlorooctane 102.96
    1-chlorotetradecane 46.29
    n-nonane 48.0
    undecane 31.68
    tert-butylcyclohexane 48.42
    cyclooctane 60.9
    cyclopentanol 144.19
    tetrahydropyran 464.45
    tert-amyl methyl ether 146.62
    2,5,8-trioxanonane 220.0
    1-hexene 190.14
    2-isopropoxyethanol 86.01
    2,2,2-trifluoroethanol 22.33
    methyl butyrate 132.74

    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