3-Mercaptoheptyl acetate

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  • Identifiers

    CAS number
    548774-80-7

    Molecular formula
    C9H18O2S

    SMILES
    CCCCC(CCOC(=O)C)S

  • Odor profile

    Fragrance
    Fruity 92.51%
    Tropical 70.48%
    Sulfurous 68.53%
    Grapefruit 53.04%
    Black currant 51.02%
    Herbal 43.16%
    Green 38.43%
    Citrus 37.34%
    Floral 36.07%
    Grape 33.33%

     

    Flavor
    Fruity 68.34%
    Tropical 59.6%
    Floral 51.8%
    Sulfurous 37.53%
    Green 36.9%
    Sulfury 36.0%
    Spicy 31.98%
    Pineapple 28.87%
    Ripe 28.48%
    Box tree 27.53%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    7.44 (neutral)

    Molecular weight
    190.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    241°C

    Flash point

    • 84.2 ˚C est.

    Solubility expt.

    • Soluble in water and in fats
    • Soluble (in ethanol)

  • Synonyms

    • 3-MERCAPTOHEPTYL ACETATE
    • 3-sulfanylheptyl acetate
    • 548774-80-7
    • FEMA no. 4289
    • 3-mercaptoheptyl-acetate
    • 1,3-Heptanedithiol, 1-acetate
    • 3-Mercaptoheptyl acetate [FHFI]
    • 1-Heptanol, 3-mercapto-, 1-acetate
    • 4DR80W0YR1
    • UNII-4DR80W0YR1
    • 3-Mercapto-1-heptyl acetate
    • 3-sulanylheptyl acetate
    • SCHEMBL3244031
    • DTXSID40970213
    • CHEBI:168942
    • NS00122699
    • Q27259456

  • Applications

    3-Mercaptoheptyl acetate (CAS 548774-80-7) is a thiol-containing ester used primarily as an odorant and fragrance ingredient, providing sulfurous notes to perfumery formulations; it is often considered an intermediate for the synthesis of other sulfur-containing aroma compounds. In cosmetics and personal care, and in household products, it may be employed as a fragrance component to impart distinctive scents; in industrial applications it can serve as a precursor or functional additive for specialty polymers, coatings, inks, or adhesives where thiol chemistry is leveraged for crosslinking or fragrance-release systems. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1350.47
    methanol 1453.28
    isopropanol 996.67
    water 0.55
    ethyl acetate 577.27
    n-propanol 784.25
    acetone 1887.05
    n-butanol 634.16
    acetonitrile 602.69
    DMF 1582.65
    toluene 232.77
    isobutanol 539.82
    1,4-dioxane 1305.18
    methyl acetate 566.37
    THF 1969.78
    2-butanone 930.77
    n-pentanol 451.96
    sec-butanol 664.41
    n-hexane 41.94
    ethylene glycol 209.14
    NMP 1144.26
    cyclohexane 63.44
    DMSO 2441.45
    n-butyl acetate 418.8
    n-octanol 165.53
    chloroform 1333.11
    n-propyl acetate 370.98
    acetic acid 1049.48
    dichloromethane 1046.23
    cyclohexanone 1243.86
    propylene glycol 429.53
    isopropyl acetate 358.77
    DMAc 1053.07
    2-ethoxyethanol 665.74
    isopentanol 517.99
    n-heptane 15.92
    ethyl formate 336.05
    1,2-dichloroethane 732.53
    n-hexanol 382.28
    2-methoxyethanol 1207.88
    isobutyl acetate 253.23
    tetrachloromethane 144.86
    n-pentyl acetate 256.73
    transcutol 2341.19
    n-heptanol 132.03
    ethylbenzene 128.41
    MIBK 356.31
    2-propoxyethanol 632.27
    tert-butanol 1033.29
    MTBE 621.91
    2-butoxyethanol 291.81
    propionic acid 557.71
    o-xylene 160.25
    formic acid 281.98
    diethyl ether 544.35
    m-xylene 177.67
    p-xylene 182.88
    chlorobenzene 357.53
    dimethyl carbonate 133.27
    n-octane 7.6
    formamide 385.45
    cyclopentanone 1311.22
    2-pentanone 686.67
    anisole 345.76
    cyclopentyl methyl ether 643.61
    gamma-butyrolactone 1175.51
    1-methoxy-2-propanol 880.18
    pyridine 821.39
    3-pentanone 391.08
    furfural 967.76
    n-dodecane 7.75
    diethylene glycol 545.8
    diisopropyl ether 118.65
    tert-amyl alcohol 700.14
    acetylacetone 766.7
    n-hexadecane 9.09
    acetophenone 341.51
    methyl propionate 381.66
    isopentyl acetate 377.33
    trichloroethylene 1375.41
    n-nonanol 138.47
    cyclohexanol 638.11
    benzyl alcohol 335.99
    2-ethylhexanol 191.69
    isooctanol 110.41
    dipropyl ether 164.52
    1,2-dichlorobenzene 310.33
    ethyl lactate 172.38
    propylene carbonate 549.35
    n-methylformamide 566.56
    2-pentanol 381.72
    n-pentane 28.24
    1-propoxy-2-propanol 443.93
    1-methoxy-2-propyl acetate 433.26
    2-(2-methoxypropoxy) propanol 398.13
    mesitylene 101.43
    ε-caprolactone 838.06
    p-cymene 79.1
    epichlorohydrin 1226.93
    1,1,1-trichloroethane 699.81
    2-aminoethanol 485.61
    morpholine-4-carbaldehyde 1137.02
    sulfolane 1431.74
    2,2,4-trimethylpentane 19.46
    2-methyltetrahydrofuran 1269.42
    n-hexyl acetate 391.13
    isooctane 15.48
    2-(2-butoxyethoxy)ethanol 549.67
    sec-butyl acetate 255.02
    tert-butyl acetate 447.98
    decalin 33.8
    glycerin 464.52
    diglyme 976.87
    acrylic acid 451.16
    isopropyl myristate 125.42
    n-butyric acid 727.13
    acetyl acetate 360.45
    di(2-ethylhexyl) phthalate 146.31
    ethyl propionate 256.09
    nitromethane 1349.89
    1,2-diethoxyethane 519.03
    benzonitrile 418.1
    trioctyl phosphate 96.34
    1-bromopropane 386.01
    gamma-valerolactone 1459.19
    n-decanol 96.9
    triethyl phosphate 120.1
    4-methyl-2-pentanol 194.42
    propionitrile 388.19
    vinylene carbonate 480.13
    1,1,2-trichlorotrifluoroethane 890.89
    DMS 302.83
    cumene 85.74
    2-octanol 106.0
    2-hexanone 474.86
    octyl acetate 160.74
    limonene 127.98
    1,2-dimethoxyethane 1028.97
    ethyl orthosilicate 116.21
    tributyl phosphate 133.37
    diacetone alcohol 583.53
    N,N-dimethylaniline 208.42
    acrylonitrile 470.26
    aniline 391.16
    1,3-propanediol 632.57
    bromobenzene 357.73
    dibromomethane 705.23
    1,1,2,2-tetrachloroethane 1185.06
    2-methyl-cyclohexyl acetate 231.17
    tetrabutyl urea 172.0
    diisobutyl methanol 106.04
    2-phenylethanol 298.16
    styrene 179.88
    dioctyl adipate 216.3
    dimethyl sulfate 286.5
    ethyl butyrate 228.95
    methyl lactate 251.16
    butyl lactate 242.69
    diethyl carbonate 152.22
    propanediol butyl ether 464.51
    triethyl orthoformate 168.52
    p-tert-butyltoluene 81.1
    methyl 4-tert-butylbenzoate 255.92
    morpholine 1707.67
    tert-butylamine 512.31
    n-dodecanol 71.96
    dimethoxymethane 576.1
    ethylene carbonate 386.1
    cyrene 363.24
    2-ethoxyethyl acetate 420.28
    2-ethylhexyl acetate 282.69
    1,2,4-trichlorobenzene 431.06
    4-methylpyridine 821.56
    dibutyl ether 195.21
    2,6-dimethyl-4-heptanol 106.04
    DEF 592.33
    dimethyl isosorbide 557.73
    tetrachloroethylene 677.97
    eugenol 273.63
    triacetin 416.3
    span 80 355.24
    1,4-butanediol 261.7
    1,1-dichloroethane 825.64
    2-methyl-1-pentanol 381.58
    methyl formate 376.6
    2-methyl-1-butanol 463.33
    n-decane 13.56
    butyronitrile 483.69
    3,7-dimethyl-1-octanol 179.65
    1-chlorooctane 87.47
    1-chlorotetradecane 32.07
    n-nonane 12.55
    undecane 9.78
    tert-butylcyclohexane 30.88
    cyclooctane 15.24
    cyclopentanol 710.43
    tetrahydropyran 1306.18
    tert-amyl methyl ether 362.2
    2,5,8-trioxanonane 647.71
    1-hexene 211.71
    2-isopropoxyethanol 449.08
    2,2,2-trifluoroethanol 237.42
    methyl butyrate 394.25

    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