Acetic acid, 2-mercapto-, nonyl ester

Overview IFRA Request a quote

  • Identifiers

    CAS number
    3746-40-5

    Molecular formula
    C11H22O2S

    SMILES
    CCCCCCCCCOC(=O)CS

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Fruity 62.11%
    Fatty 43.9%
    Tropical 42.73%
    Citrus 41.53%
    Green 37.24%
    Peach 36.3%
    Waxy 36.02%
    Fresh 34.38%
    Sweet 33.68%
    Oily 32.01%

     

    Flavor
    Waxy 54.17%
    Oily 44.83%
    Fatty 43.41%
    Fruity 41.44%
    Green 37.83%
    Mushroom 34.37%
    Soapy 33.73%
    Creamy 32.9%
    Floral 28.22%
    Coconut 27.18%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    8.03 (weak base)

    Molecular weight
    218.36 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    286°C

    Flash point

    • 117.59 ˚C est.

  • Synonyms

    • Nonyl mercaptoacetate
    • EINECS 223-139-0
    • Acetic acid, 2-mercapto-, nonyl ester
    • RefChem:552167
    • 223-139-0
    • nonyl 2-sulfanylacetate
    • 3746-40-5
    • Acetic acid, mercapto-, nonyl ester
    • nonyl sulfanylacetate
    • SCHEMBL1891774
    • DTXSID4063161
    • YRIQTCODFIJDKE-UHFFFAOYSA-N
    • AKOS024334265
    • NS00030198
    • 3746-40-5

  • Applications

    Acetic acid, 2-mercapto-, nonyl ester (CAS 3746-40-5) is typically used as an intermediate in the synthesis of specialty thiol esters and related sulfur-containing compounds for downstream applications. In fragrance and perfumery, it can serve as a fragrance intermediate or precursor to thiol-containing aroma compounds. In coatings and adhesives, the monofunctional thiol group enables it to act as a reactive diluent or a crosslinking/chain-transfer component in UV-curable systems. In polymers and plastics, it is used as a building block to introduce thioester functionality into polymers or as a modifier for certain resin systems. It may also be evaluated as a plasticizer or formulation modifier for select polymer blends due to its hydrophobic nonyl tail. In cosmetics and personal care, it can function as an intermediate for synthesizing specialty ester-based ingredients or building blocks for thiol-containing cosmetic polymers. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1068.87
    methanol 1080.38
    isopropanol 930.0
    water 0.03
    ethyl acetate 1131.67
    n-propanol 778.1
    acetone 2609.01
    n-butanol 710.25
    acetonitrile 775.46
    DMF 1534.17
    toluene 440.74
    isobutanol 609.19
    1,4-dioxane 1365.73
    methyl acetate 869.82
    THF 2529.27
    2-butanone 1499.81
    n-pentanol 644.82
    sec-butanol 722.46
    n-hexane 183.54
    ethylene glycol 78.82
    NMP 1271.65
    cyclohexane 275.0
    DMSO 2905.07
    n-butyl acetate 1049.93
    n-octanol 253.39
    chloroform 1923.51
    n-propyl acetate 1025.23
    acetic acid 782.38
    dichloromethane 1913.14
    cyclohexanone 2359.38
    propylene glycol 172.49
    isopropyl acetate 746.23
    DMAc 1061.8
    2-ethoxyethanol 793.44
    isopentanol 701.57
    n-heptane 77.81
    ethyl formate 501.04
    1,2-dichloroethane 1535.57
    n-hexanol 540.95
    2-methoxyethanol 1048.36
    isobutyl acetate 599.49
    tetrachloromethane 292.55
    n-pentyl acetate 671.0
    transcutol 3021.91
    n-heptanol 217.52
    ethylbenzene 255.86
    MIBK 718.68
    2-propoxyethanol 804.72
    tert-butanol 1135.48
    MTBE 1123.24
    2-butoxyethanol 476.15
    propionic acid 531.76
    o-xylene 270.45
    formic acid 133.27
    diethyl ether 1242.41
    m-xylene 299.95
    p-xylene 359.43
    chlorobenzene 657.69
    dimethyl carbonate 175.62
    n-octane 32.06
    formamide 243.93
    cyclopentanone 1980.09
    2-pentanone 1385.08
    anisole 506.49
    cyclopentyl methyl ether 1110.63
    gamma-butyrolactone 1637.9
    1-methoxy-2-propanol 862.1
    pyridine 1299.45
    3-pentanone 795.34
    furfural 1182.18
    n-dodecane 20.8
    diethylene glycol 455.47
    diisopropyl ether 303.1
    tert-amyl alcohol 814.59
    acetylacetone 1232.68
    n-hexadecane 25.34
    acetophenone 571.2
    methyl propionate 645.73
    isopentyl acetate 819.18
    trichloroethylene 2479.44
    n-nonanol 215.96
    cyclohexanol 889.04
    benzyl alcohol 444.01
    2-ethylhexanol 357.19
    isooctanol 202.33
    dipropyl ether 517.59
    1,2-dichlorobenzene 595.99
    ethyl lactate 259.22
    propylene carbonate 768.08
    n-methylformamide 514.23
    2-pentanol 558.51
    n-pentane 99.25
    1-propoxy-2-propanol 700.37
    1-methoxy-2-propyl acetate 707.52
    2-(2-methoxypropoxy) propanol 468.6
    mesitylene 206.31
    ε-caprolactone 1418.6
    p-cymene 158.54
    epichlorohydrin 1750.99
    1,1,1-trichloroethane 1381.45
    2-aminoethanol 245.39
    morpholine-4-carbaldehyde 1183.37
    sulfolane 1890.15
    2,2,4-trimethylpentane 48.06
    2-methyltetrahydrofuran 1838.25
    n-hexyl acetate 723.93
    isooctane 38.47
    2-(2-butoxyethoxy)ethanol 699.42
    sec-butyl acetate 624.25
    tert-butyl acetate 822.64
    decalin 102.22
    glycerin 212.32
    diglyme 1404.2
    acrylic acid 383.03
    isopropyl myristate 241.18
    n-butyric acid 1004.24
    acetyl acetate 590.95
    di(2-ethylhexyl) phthalate 202.48
    ethyl propionate 632.35
    nitromethane 1374.91
    1,2-diethoxyethane 1053.72
    benzonitrile 631.57
    trioctyl phosphate 151.94
    1-bromopropane 980.56
    gamma-valerolactone 2003.34
    n-decanol 144.32
    triethyl phosphate 226.29
    4-methyl-2-pentanol 307.64
    propionitrile 588.42
    vinylene carbonate 623.09
    1,1,2-trichlorotrifluoroethane 1059.45
    DMS 457.05
    cumene 170.19
    2-octanol 191.06
    2-hexanone 1114.85
    octyl acetate 285.78
    limonene 282.77
    1,2-dimethoxyethane 1536.48
    ethyl orthosilicate 228.32
    tributyl phosphate 211.51
    diacetone alcohol 769.84
    N,N-dimethylaniline 329.91
    acrylonitrile 626.31
    aniline 488.41
    1,3-propanediol 454.02
    bromobenzene 755.14
    dibromomethane 1403.79
    1,1,2,2-tetrachloroethane 2011.13
    2-methyl-cyclohexyl acetate 452.55
    tetrabutyl urea 285.31
    diisobutyl methanol 206.01
    2-phenylethanol 392.86
    styrene 372.06
    dioctyl adipate 377.78
    dimethyl sulfate 341.72
    ethyl butyrate 598.86
    methyl lactate 243.0
    butyl lactate 419.71
    diethyl carbonate 337.94
    propanediol butyl ether 480.69
    triethyl orthoformate 384.13
    p-tert-butyltoluene 149.02
    methyl 4-tert-butylbenzoate 390.55
    morpholine 1935.78
    tert-butylamine 651.79
    n-dodecanol 106.12
    dimethoxymethane 758.59
    ethylene carbonate 561.32
    cyrene 428.76
    2-ethoxyethyl acetate 783.17
    2-ethylhexyl acetate 647.18
    1,2,4-trichlorobenzene 709.58
    4-methylpyridine 1190.61
    dibutyl ether 552.96
    2,6-dimethyl-4-heptanol 206.01
    DEF 1083.88
    dimethyl isosorbide 758.58
    tetrachloroethylene 1273.68
    eugenol 384.48
    triacetin 638.39
    span 80 464.68
    1,4-butanediol 211.41
    1,1-dichloroethane 1524.69
    2-methyl-1-pentanol 541.08
    methyl formate 340.69
    2-methyl-1-butanol 565.33
    n-decane 42.97
    butyronitrile 827.27
    3,7-dimethyl-1-octanol 270.77
    1-chlorooctane 219.69
    1-chlorotetradecane 72.12
    n-nonane 45.02
    undecane 28.13
    tert-butylcyclohexane 81.06
    cyclooctane 66.85
    cyclopentanol 856.29
    tetrahydropyran 2195.7
    tert-amyl methyl ether 674.41
    2,5,8-trioxanonane 833.31
    1-hexene 654.96
    2-isopropoxyethanol 623.06
    2,2,2-trifluoroethanol 170.52
    methyl butyrate 1000.66

    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