Pentyl mercaptoacetate

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  • Identifiers

    CAS number
    6380-70-7

    Molecular formula
    C7H14O2S

    SMILES
    CCCCCOC(=O)CS

  • Odor profile

    Fragrance
    Fruity 90.49%
    Tropical 67.27%
    Green 59.5%
    Sulfurous 53.64%
    Pineapple 38.51%
    Cheesy 35.35%
    Vegetable 32.49%
    Sweet 32.1%
    Herbal 30.92%
    Black currant 30.39%

     

    Flavor
    Fruity 52.68%
    Cheese 37.45%
    Fatty 33.84%
    Tropical 33.31%
    Sweet 32.68%
    Green 31.97%
    Pineapple 31.8%
    Oily 29.15%
    Vegetable 27.57%
    Mushroom 26.23%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    8.22 (weak base)

    Molecular weight
    162.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    222°C

    Flash point

    • 82.36 ˚C est.

  • Synonyms

    • Pentyl mercaptoacetate
    • 6380-70-7
    • Pentyl 2-mercaptoacetate
    • pentyl 2-sulfanylacetate
    • EINECS 228-968-1
    • NZH4L9W8CH
    • SCHEMBL574597
    • DTXSID60213255
    • ZXIWFYQVPPOSNC-UHFFFAOYSA-N
    • AKOS006274328
    • Acetic acid, 2-mercapto-, pentyl ester
    • NS00035571

  • Applications

    Pentyl mercaptoacetate (CAS 6380-70-7) is used primarily as a sulfur-containing odorant/fragrance component and as a versatile building block in organic synthesis. In perfumery it can contribute thiol-type notes and is frequently evaluated as a fragrance ingredient; in flavor applications it may be used as a flavor precursor or aroma component. It is also considered for cosmetics and personal care formulations as a fragrance constituent, subject to formulation limits and local regulations. In industrial manufacturing it serves as a reactive intermediate for sulfur-containing compounds and can function as a thiol-based chain-transfer agent or precursor for specialty polymers and coatings, with use governed by regulatory constraints and formulation requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1158.31
    methanol 1681.25
    isopropanol 727.7
    water 1.11
    ethyl acetate 523.46
    n-propanol 688.46
    acetone 1794.83
    n-butanol 627.67
    acetonitrile 642.72
    DMF 1798.32
    toluene 231.26
    isobutanol 467.28
    1,4-dioxane 1000.76
    methyl acetate 506.63
    THF 1450.57
    2-butanone 782.09
    n-pentanol 482.7
    sec-butanol 501.14
    n-hexane 88.69
    ethylene glycol 269.45
    NMP 1114.72
    cyclohexane 122.01
    DMSO 2739.14
    n-butyl acetate 527.69
    n-octanol 183.48
    chloroform 1119.01
    n-propyl acetate 422.31
    acetic acid 1617.9
    dichloromethane 977.25
    cyclohexanone 1161.02
    propylene glycol 267.66
    isopropyl acetate 323.88
    DMAc 986.37
    2-ethoxyethanol 659.81
    isopentanol 535.27
    n-heptane 36.14
    ethyl formate 393.16
    1,2-dichloroethane 779.76
    n-hexanol 406.55
    2-methoxyethanol 1138.03
    isobutyl acetate 271.98
    tetrachloromethane 177.2
    n-pentyl acetate 297.21
    transcutol 2421.31
    n-heptanol 152.62
    ethylbenzene 136.53
    MIBK 346.61
    2-propoxyethanol 622.86
    tert-butanol 816.11
    MTBE 515.74
    2-butoxyethanol 326.53
    propionic acid 601.42
    o-xylene 156.93
    formic acid 508.4
    diethyl ether 538.69
    m-xylene 166.68
    p-xylene 204.22
    chlorobenzene 426.15
    dimethyl carbonate 145.2
    n-octane 16.04
    formamide 631.86
    cyclopentanone 1165.15
    2-pentanone 658.24
    anisole 310.36
    cyclopentyl methyl ether 519.81
    gamma-butyrolactone 1063.2
    1-methoxy-2-propanol 695.67
    pyridine 839.48
    3-pentanone 393.86
    furfural 993.66
    n-dodecane 13.82
    diethylene glycol 557.56
    diisopropyl ether 129.6
    tert-amyl alcohol 541.04
    acetylacetone 726.53
    n-hexadecane 16.13
    acetophenone 373.4
    methyl propionate 356.82
    isopentyl acetate 446.98
    trichloroethylene 1467.91
    n-nonanol 154.19
    cyclohexanol 540.08
    benzyl alcohol 343.37
    2-ethylhexanol 228.15
    isooctanol 122.63
    dipropyl ether 216.31
    1,2-dichlorobenzene 365.19
    ethyl lactate 173.65
    propylene carbonate 521.11
    n-methylformamide 699.04
    2-pentanol 371.36
    n-pentane 61.45
    1-propoxy-2-propanol 431.37
    1-methoxy-2-propyl acetate 392.76
    2-(2-methoxypropoxy) propanol 378.63
    mesitylene 113.12
    ε-caprolactone 789.85
    p-cymene 95.97
    epichlorohydrin 957.54
    1,1,1-trichloroethane 654.29
    2-aminoethanol 462.66
    morpholine-4-carbaldehyde 1024.28
    sulfolane 1279.37
    2,2,4-trimethylpentane 31.06
    2-methyltetrahydrofuran 902.41
    n-hexyl acetate 406.08
    isooctane 22.62
    2-(2-butoxyethoxy)ethanol 557.33
    sec-butyl acetate 262.47
    tert-butyl acetate 390.79
    decalin 50.73
    glycerin 372.91
    diglyme 1001.34
    acrylic acid 601.69
    isopropyl myristate 139.54
    n-butyric acid 760.47
    acetyl acetate 381.4
    di(2-ethylhexyl) phthalate 155.39
    ethyl propionate 267.61
    nitromethane 1671.46
    1,2-diethoxyethane 590.25
    benzonitrile 462.36
    trioctyl phosphate 105.55
    1-bromopropane 429.95
    gamma-valerolactone 1228.17
    n-decanol 108.94
    triethyl phosphate 136.34
    4-methyl-2-pentanol 196.31
    propionitrile 415.92
    vinylene carbonate 492.5
    1,1,2-trichlorotrifluoroethane 810.83
    DMS 299.07
    cumene 98.77
    2-octanol 120.27
    2-hexanone 531.4
    octyl acetate 173.27
    limonene 156.01
    1,2-dimethoxyethane 1035.96
    ethyl orthosilicate 132.02
    tributyl phosphate 146.61
    diacetone alcohol 463.47
    N,N-dimethylaniline 232.72
    acrylonitrile 564.61
    aniline 364.56
    1,3-propanediol 609.43
    bromobenzene 409.9
    dibromomethane 677.65
    1,1,2,2-tetrachloroethane 1139.05
    2-methyl-cyclohexyl acetate 239.59
    tetrabutyl urea 202.47
    diisobutyl methanol 131.22
    2-phenylethanol 301.19
    styrene 208.52
    dioctyl adipate 231.89
    dimethyl sulfate 287.69
    ethyl butyrate 271.56
    methyl lactate 213.96
    butyl lactate 267.41
    diethyl carbonate 183.34
    propanediol butyl ether 444.08
    triethyl orthoformate 193.66
    p-tert-butyltoluene 92.57
    methyl 4-tert-butylbenzoate 260.63
    morpholine 1214.25
    tert-butylamine 466.22
    n-dodecanol 83.07
    dimethoxymethane 570.14
    ethylene carbonate 399.39
    cyrene 336.63
    2-ethoxyethyl acetate 430.75
    2-ethylhexyl acetate 326.14
    1,2,4-trichlorobenzene 453.58
    4-methylpyridine 777.68
    dibutyl ether 251.15
    2,6-dimethyl-4-heptanol 131.22
    DEF 645.41
    dimethyl isosorbide 503.95
    tetrachloroethylene 787.45
    eugenol 302.81
    triacetin 398.65
    span 80 357.63
    1,4-butanediol 266.69
    1,1-dichloroethane 718.4
    2-methyl-1-pentanol 389.48
    methyl formate 497.11
    2-methyl-1-butanol 440.47
    n-decane 24.38
    butyronitrile 509.14
    3,7-dimethyl-1-octanol 195.47
    1-chlorooctane 115.75
    1-chlorotetradecane 45.0
    n-nonane 24.03
    undecane 17.48
    tert-butylcyclohexane 44.33
    cyclooctane 31.0
    cyclopentanol 573.81
    tetrahydropyran 1028.49
    tert-amyl methyl ether 332.89
    2,5,8-trioxanonane 648.25
    1-hexene 308.83
    2-isopropoxyethanol 422.41
    2,2,2-trifluoroethanol 318.48
    methyl butyrate 434.03

    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