Isooctyl Thioglycolate

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  • Identifiers

    CAS number
    25103-09-7

    Molecular formula
    C10H20O2S

    SMILES
    CC(C)CCCCCOC(=O)CS

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Fruity 49.68%
    Tropical 43.94%
    Grapefruit 35.67%
    Sulfurous 35.37%
    Herbal 35.17%
    Green 34.61%
    Peach 29.59%
    Citrus 29.15%
    Mint 28.53%
    Black currant 27.97%

     

    Flavor
    Green 42.35%
    Fruity 40.49%
    Oily 39.52%
    Waxy 33.07%
    Tropical 31.64%
    Fatty 28.94%
    Cheese 27.66%
    Mushroom 26.68%
    Herbal 24.85%
    Floral 24.16%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    8.17 (weak base)

    Molecular weight
    204.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 125 °C @ 17 mm Hg
    • BP: 80-88 °C (6 kPa)

    Flash point

    • 102.96 ˚C est.

  • Synonyms

    • ISOOCTYL THIOGLYCOLATE
    • 25103-09-7
    • Isooctyl mercaptoacetate
    • Acetic acid, mercapto-, isooctyl ester
    • Isooctyl 2-mercaptoacetate
    • 3404M9ZDTB
    • HSDB 2704
    • Mercaptoacetic acid, isooctyl ester
    • NSC 9590
    • EINECS 246-613-9
    • Acetic acid, 2-mercapto-, isooctyl ester
    • AI3-26088
    • EC 246-613-9
    • NSC-9590
    • ISOOCTYL THIOGLYCOLATE [HSDB]
    • ISOOCTYL ALCOHOL, MERCAPTOACETATE
    • BUTYLDODECYLTIN BIS(ISOOCTYLTHIOGLYCOLATE)
    • RefChem:792027
    • DTXSID1027841
    • ISOOCTYL THIOGLYCOLATE [INCI]
    • Acetic acid, mercapto, isooctyl ester
    • ACETIC ACID, MERCAPTO-ISOOCTYL ESTER
    • 246-613-9
    • 6-methylheptyl 2-sulfanylacetate
    • 6-Methylheptyl 2-mercaptoacetate
    • 106-76-3
    • MFCD00022088
    • Acetic acid, mercapto- isooctyl ester
    • Isooctyl mercaptoacetate(mixture of branched chain isomers)
    • Thioglycolic Acid Isooctyl Ester
    • UNII-3404M9ZDTB
    • iso-octyl thioglycolate
    • DSSTox_CID_7841
    • DSSTox_RID_78587
    • DSSTox_GSID_27841
    • SCHEMBL35880
    • 6-Methylheptyl sulfanylacetate
    • 6-Methylheptyl2-mercaptoacetate
    • SCHEMBL7709851
    • CHEMBL1889775
    • 6-Methylheptyl sulfanylacetate #
    • DTXSID20274221
    • Tox21_303417
    • AKOS024333969
    • NCGC00164196-01
    • NCGC00257485-01
    • AS-10359
    • CAS-25103-09-7
    • NS00004038
    • Q27256307
    • 25103-09-7

  • Applications

    Isooctyl Thioglycolate (CAS 25103-09-7) is commonly used as an intermediate and processing additive in chemical and polymer manufacture. In practice, it serves as a crosslinking and functionalizing agent in coatings, inks, and adhesive systems through its thiol and ester functionalities and related reaction pathways such as thiol-ene or transesterification. It can act as a plasticizer or processing aid to improve flexibility and compatibility in polymer formulations like PVC and polyurethane systems. It also serves as a precursor for thiolated polymers employed in specialty coatings and sealants, contributing to adhesion, water resistance, and controlled curing performance. In research and development programs, it may be evaluated for applications involving lipophilic ester components, with performance and handling governed by applicable local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1138.79
    methanol 1135.75
    isopropanol 840.6
    water 0.08
    ethyl acetate 687.06
    n-propanol 693.93
    acetone 1833.91
    n-butanol 638.97
    acetonitrile 503.89
    DMF 1055.8
    toluene 283.39
    isobutanol 520.92
    1,4-dioxane 897.12
    methyl acetate 564.85
    THF 1834.88
    2-butanone 1069.96
    n-pentanol 547.36
    sec-butanol 619.1
    n-hexane 95.51
    ethylene glycol 104.54
    NMP 882.64
    cyclohexane 106.04
    DMSO 2154.07
    n-butyl acetate 698.93
    n-octanol 210.3
    chloroform 1445.45
    n-propyl acetate 589.8
    acetic acid 742.47
    dichloromethane 1252.77
    cyclohexanone 1457.36
    propylene glycol 228.7
    isopropyl acetate 460.45
    DMAc 730.46
    2-ethoxyethanol 658.98
    isopentanol 608.77
    n-heptane 35.09
    ethyl formate 355.91
    1,2-dichloroethane 980.33
    n-hexanol 493.47
    2-methoxyethanol 946.74
    isobutyl acetate 373.47
    tetrachloromethane 194.28
    n-pentyl acetate 392.32
    transcutol 2684.85
    n-heptanol 185.88
    ethylbenzene 170.01
    MIBK 499.38
    2-propoxyethanol 702.57
    tert-butanol 931.39
    MTBE 741.5
    2-butoxyethanol 377.81
    propionic acid 439.59
    o-xylene 185.89
    formic acid 160.27
    diethyl ether 721.73
    m-xylene 224.67
    p-xylene 237.71
    chlorobenzene 441.52
    dimethyl carbonate 117.69
    n-octane 15.27
    formamide 235.79
    cyclopentanone 1462.06
    2-pentanone 924.86
    anisole 368.93
    cyclopentyl methyl ether 762.93
    gamma-butyrolactone 1143.25
    1-methoxy-2-propanol 772.67
    pyridine 772.89
    3-pentanone 512.26
    furfural 914.91
    n-dodecane 11.24
    diethylene glycol 474.97
    diisopropyl ether 187.07
    tert-amyl alcohol 681.27
    acetylacetone 829.63
    n-hexadecane 13.47
    acetophenone 406.6
    methyl propionate 410.99
    isopentyl acetate 593.88
    trichloroethylene 1778.77
    n-nonanol 169.97
    cyclohexanol 641.48
    benzyl alcohol 348.08
    2-ethylhexanol 283.43
    isooctanol 157.89
    dipropyl ether 288.61
    1,2-dichlorobenzene 399.11
    ethyl lactate 199.91
    propylene carbonate 579.71
    n-methylformamide 395.63
    2-pentanol 463.49
    n-pentane 54.32
    1-propoxy-2-propanol 582.23
    1-methoxy-2-propyl acetate 538.04
    2-(2-methoxypropoxy) propanol 417.23
    mesitylene 140.7
    ε-caprolactone 898.11
    p-cymene 114.26
    epichlorohydrin 1308.02
    1,1,1-trichloroethane 845.13
    2-aminoethanol 294.91
    morpholine-4-carbaldehyde 851.38
    sulfolane 1446.13
    2,2,4-trimethylpentane 31.84
    2-methyltetrahydrofuran 1275.81
    n-hexyl acetate 507.1
    isooctane 26.33
    2-(2-butoxyethoxy)ethanol 603.11
    sec-butyl acetate 391.33
    tert-butyl acetate 564.05
    decalin 50.71
    glycerin 255.53
    diglyme 1094.79
    acrylic acid 337.26
    isopropyl myristate 163.2
    n-butyric acid 745.19
    acetyl acetate 370.26
    di(2-ethylhexyl) phthalate 165.54
    ethyl propionate 363.37
    nitromethane 994.44
    1,2-diethoxyethane 667.8
    benzonitrile 461.58
    trioctyl phosphate 116.43
    1-bromopropane 574.3
    gamma-valerolactone 1430.47
    n-decanol 117.19
    triethyl phosphate 149.98
    4-methyl-2-pentanol 256.4
    propionitrile 374.59
    vinylene carbonate 461.6
    1,1,2-trichlorotrifluoroethane 870.22
    DMS 320.86
    cumene 123.92
    2-octanol 147.81
    2-hexanone 741.73
    octyl acetate 202.53
    limonene 185.49
    1,2-dimethoxyethane 972.69
    ethyl orthosilicate 152.94
    tributyl phosphate 163.09
    diacetone alcohol 651.72
    N,N-dimethylaniline 234.37
    acrylonitrile 449.43
    aniline 369.73
    1,3-propanediol 459.5
    bromobenzene 457.76
    dibromomethane 917.82
    1,1,2,2-tetrachloroethane 1417.49
    2-methyl-cyclohexyl acetate 319.49
    tetrabutyl urea 204.01
    diisobutyl methanol 161.92
    2-phenylethanol 343.03
    styrene 228.51
    dioctyl adipate 267.35
    dimethyl sulfate 249.76
    ethyl butyrate 370.5
    methyl lactate 208.96
    butyl lactate 320.83
    diethyl carbonate 211.32
    propanediol butyl ether 484.59
    triethyl orthoformate 238.87
    p-tert-butyltoluene 114.81
    methyl 4-tert-butylbenzoate 296.81
    morpholine 1277.91
    tert-butylamine 519.99
    n-dodecanol 85.22
    dimethoxymethane 511.3
    ethylene carbonate 377.38
    cyrene 363.87
    2-ethoxyethyl acetate 537.35
    2-ethylhexyl acetate 442.0
    1,2,4-trichlorobenzene 491.85
    4-methylpyridine 798.3
    dibutyl ether 307.99
    2,6-dimethyl-4-heptanol 161.92
    DEF 630.18
    dimethyl isosorbide 612.91
    tetrachloroethylene 817.75
    eugenol 307.3
    triacetin 463.45
    span 80 384.7
    1,4-butanediol 231.37
    1,1-dichloroethane 991.33
    2-methyl-1-pentanol 471.51
    methyl formate 285.1
    2-methyl-1-butanol 508.66
    n-decane 22.55
    butyronitrile 529.79
    3,7-dimethyl-1-octanol 235.76
    1-chlorooctane 138.11
    1-chlorotetradecane 43.66
    n-nonane 23.17
    undecane 14.86
    tert-butylcyclohexane 47.71
    cyclooctane 29.05
    cyclopentanol 660.96
    tetrahydropyran 1305.41
    tert-amyl methyl ether 453.99
    2,5,8-trioxanonane 666.46
    1-hexene 388.71
    2-isopropoxyethanol 494.0
    2,2,2-trifluoroethanol 168.01
    methyl butyrate 558.7

    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