Diisopentyl thiomalate

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  • Identifiers

    CAS number
    68084-03-7

    Molecular formula
    C14H26O4S

    SMILES
    CC(C)CCOC(=O)CC(C(=O)OCCC(C)C)S

  • Odor profile

    Fragrance
    Fruity 45.34%
    Herbal 33.66%
    Tropical 32.16%
    Oily 27.31%
    Fermented 26.64%
    Odorless 26.48%
    Sulfurous 26.25%
    Peach 24.57%
    Fatty 23.87%
    Savory 23.06%

     

    Flavor
    Fruity 57.69%
    Odorless 23.73%
    Bitter 23.5%
    Mild 23.46%
    Bland 23.02%
    Tropical 22.87%
    Berry 22.33%
    Green 21.64%
    Marshmallow 20.17%
    Grape skin 20.06%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    6.53 (neutral)

    Molecular weight
    290.42 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    327°C

    Flash point

    • 123.58 ˚C est.

    Solubility expt.

    • Practically insoluble or insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • Diisopentyl thiomalate
    • Diisoamyl thiomalate
    • 68084-03-7
    • bis(3-methylbutyl) 2-sulfanylbutanedioate
    • Bis(3-methylbutyl) mercaptosuccinate
    • R38N4Y43EC
    • Butanedioic acid, mercapto-, bis(3-methylbutyl) ester
    • EINECS 268-416-7
    • FEMA NO. 4096
    • Butanedioic acid, 2-mercapto-, 1,4-bis(3-methylbutyl) ester
    • DIISOPENTYL THIOMALATE [FHFI]
    • 1,4-BIS(3-METHYLBUTYL) 2-SULFANYLBUTANEDIOATE
    • DI-ISOAMYLTHIOMALATE
    • bis(3-methylbutyl) 2-sulfanylsuccinate
    • UNII-R38N4Y43EC
    • SCHEMBL3504802
    • DTXSID90867462
    • CHEBI:174766
    • HHNLQBYPOOATIP-UHFFFAOYSA-N
    • bis(3-Methylbutyl)mercaptosuccinate
    • LMFA07010835
    • bis(3-methylbutyl) 2-sulanylbutanedioate
    • NS00064538
    • Q27287729
    • 268-416-7

  • Applications

    Diisopentyl thiomalate, CAS 68084-03-7, is used primarily as an intermediate in organic synthesis and may be employed as a plasticizer/processing aid for polymers and coatings; it can serve as a solvent or co-solvent in specialty formulations; it may function as a stabilizer or antioxidant additive in polymer and coating systems; it may be used as a processing aid or surface-active additive in coatings, inks, and adhesives; and, due to its sulfur-containing moiety, it may be evaluated for fragrance-related roles such as an odorant or fixative in fragrance applications, subject to regulation and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 293.89
    methanol 327.88
    isopropanol 210.39
    water 0.58
    ethyl acetate 372.14
    n-propanol 195.69
    acetone 708.93
    n-butanol 166.49
    acetonitrile 316.76
    DMF 1015.66
    toluene 171.47
    isobutanol 149.85
    1,4-dioxane 470.68
    methyl acetate 468.96
    THF 1075.29
    2-butanone 501.71
    n-pentanol 162.93
    sec-butanol 208.1
    n-hexane 18.87
    ethylene glycol 35.26
    NMP 1289.17
    cyclohexane 32.34
    DMSO 891.11
    n-butyl acetate 271.16
    n-octanol 91.03
    chloroform 1346.45
    n-propyl acetate 301.84
    acetic acid 736.31
    dichloromethane 1179.49
    cyclohexanone 810.06
    propylene glycol 75.23
    isopropyl acetate 257.54
    DMAc 1307.57
    2-ethoxyethanol 371.04
    isopentanol 164.87
    n-heptane 7.48
    ethyl formate 220.02
    1,2-dichloroethane 731.46
    n-hexanol 118.27
    2-methoxyethanol 452.86
    isobutyl acetate 196.18
    tetrachloromethane 133.97
    n-pentyl acetate 214.37
    transcutol 1136.66
    n-heptanol 77.03
    ethylbenzene 118.72
    MIBK 225.65
    2-propoxyethanol 297.12
    tert-butanol 279.58
    MTBE 258.15
    2-butoxyethanol 223.4
    propionic acid 290.4
    o-xylene 129.76
    formic acid 216.92
    diethyl ether 191.41
    m-xylene 114.64
    p-xylene 183.8
    chlorobenzene 320.67
    dimethyl carbonate 152.86
    n-octane 5.44
    formamide 396.16
    cyclopentanone 1009.19
    2-pentanone 373.11
    anisole 254.12
    cyclopentyl methyl ether 391.23
    gamma-butyrolactone 1045.75
    1-methoxy-2-propanol 356.11
    pyridine 543.09
    3-pentanone 282.28
    furfural 796.66
    n-dodecane 4.96
    diethylene glycol 201.98
    diisopropyl ether 61.74
    tert-amyl alcohol 259.64
    acetylacetone 544.4
    n-hexadecane 5.83
    acetophenone 359.34
    methyl propionate 312.03
    isopentyl acetate 262.55
    trichloroethylene 1674.85
    n-nonanol 84.2
    cyclohexanol 228.16
    benzyl alcohol 218.93
    2-ethylhexanol 80.18
    isooctanol 67.45
    dipropyl ether 84.77
    1,2-dichlorobenzene 323.13
    ethyl lactate 151.66
    propylene carbonate 534.71
    n-methylformamide 371.52
    2-pentanol 136.17
    n-pentane 11.97
    1-propoxy-2-propanol 209.94
    1-methoxy-2-propyl acetate 295.42
    2-(2-methoxypropoxy) propanol 268.32
    mesitylene 63.8
    ε-caprolactone 687.15
    p-cymene 54.39
    epichlorohydrin 1124.44
    1,1,1-trichloroethane 686.74
    2-aminoethanol 109.99
    morpholine-4-carbaldehyde 939.34
    sulfolane 1227.87
    2,2,4-trimethylpentane 12.4
    2-methyltetrahydrofuran 669.34
    n-hexyl acetate 280.26
    isooctane 6.98
    2-(2-butoxyethoxy)ethanol 356.68
    sec-butyl acetate 223.92
    tert-butyl acetate 285.08
    decalin 23.96
    glycerin 115.96
    diglyme 678.03
    acrylic acid 273.75
    isopropyl myristate 85.34
    n-butyric acid 379.81
    acetyl acetate 324.51
    di(2-ethylhexyl) phthalate 109.22
    ethyl propionate 235.58
    nitromethane 1174.45
    1,2-diethoxyethane 276.42
    benzonitrile 254.43
    trioctyl phosphate 65.44
    1-bromopropane 304.7
    gamma-valerolactone 1121.82
    n-decanol 57.21
    triethyl phosphate 108.34
    4-methyl-2-pentanol 82.37
    propionitrile 182.85
    vinylene carbonate 431.49
    1,1,2-trichlorotrifluoroethane 791.38
    DMS 276.59
    cumene 75.17
    2-octanol 61.18
    2-hexanone 302.31
    octyl acetate 120.17
    limonene 80.36
    1,2-dimethoxyethane 563.28
    ethyl orthosilicate 102.62
    tributyl phosphate 96.44
    diacetone alcohol 337.94
    N,N-dimethylaniline 193.45
    acrylonitrile 260.59
    aniline 222.85
    1,3-propanediol 171.23
    bromobenzene 329.76
    dibromomethane 731.36
    1,1,2,2-tetrachloroethane 1295.82
    2-methyl-cyclohexyl acetate 186.99
    tetrabutyl urea 129.9
    diisobutyl methanol 50.4
    2-phenylethanol 173.46
    styrene 152.79
    dioctyl adipate 164.83
    dimethyl sulfate 337.69
    ethyl butyrate 182.51
    methyl lactate 176.53
    butyl lactate 184.9
    diethyl carbonate 131.65
    propanediol butyl ether 235.34
    triethyl orthoformate 131.8
    p-tert-butyltoluene 50.56
    methyl 4-tert-butylbenzoate 230.48
    morpholine 652.38
    tert-butylamine 147.15
    n-dodecanol 41.17
    dimethoxymethane 360.47
    ethylene carbonate 338.95
    cyrene 305.58
    2-ethoxyethyl acetate 345.84
    2-ethylhexyl acetate 206.65
    1,2,4-trichlorobenzene 448.65
    4-methylpyridine 603.16
    dibutyl ether 109.36
    2,6-dimethyl-4-heptanol 50.4
    DEF 450.64
    dimethyl isosorbide 486.94
    tetrachloroethylene 695.2
    eugenol 227.02
    triacetin 346.68
    span 80 222.44
    1,4-butanediol 89.93
    1,1-dichloroethane 724.36
    2-methyl-1-pentanol 166.3
    methyl formate 279.94
    2-methyl-1-butanol 160.74
    n-decane 8.9
    butyronitrile 188.87
    3,7-dimethyl-1-octanol 91.36
    1-chlorooctane 61.44
    1-chlorotetradecane 21.23
    n-nonane 8.06
    undecane 6.34
    tert-butylcyclohexane 18.58
    cyclooctane 9.94
    cyclopentanol 293.0
    tetrahydropyran 457.66
    tert-amyl methyl ether 213.35
    2,5,8-trioxanonane 434.98
    1-hexene 86.62
    2-isopropoxyethanol 266.99
    2,2,2-trifluoroethanol 265.82
    methyl butyrate 358.32

    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