2,3,5-Trithiahexane

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  • Identifiers

    CAS number
    42474-44-2

    Molecular formula
    C3H8S3

    SMILES
    CSCSSC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Sulfurous 87.74%
    Onion 84.35%
    Garlic 80.52%
    Alliaceous 70.37%
    Cooked 55.52%
    Savory 54.66%
    Vegetable 49.12%
    Roasted 48.81%
    Pungent 48.66%
    Meaty 46.04%

    Scent© AI

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    2.88 (strong acid)

    Molecular weight
    140.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point

    • 56.00 to 58.00 °C. @ 8.00 mm Hg

    Flash point est.
    73.23 ˚C

    Solubility expt.

    • Insoluble in water and heptane; soluble in triacetin
    • soluble (in ethanol)

  • Synonyms

    • 2,3,5-Trithiahexane
    • 42474-44-2
    • 2,4,5-Trithiahexane
    • Disulfide, methyl (methylthio)methyl
    • Methyl methylthiomethyl disulfide
    • Methyl (methylthio)methyl disulfide
    • (methyldisulfanyl)-methylsulfanylmethane
    • OSU2L4337E
    • Methane, (methyldithio)(methylthio)-
    • (Methyldisulfanyl)(methylsulfanyl)methane
    • FEMA NO. 4021
    • CHEBI:89632
    • DTXSID80195261
    • NISTC42474442
    • 2,3,5-TRITHIAHEXANE [FHFI]
    • UNII-OSU2L4337E
    • SCHEMBL563411
    • CHEMBL1988732
    • 1-(Methylthio)dimethyl disulfide
    • DTXCID90117752
    • MYIOBINSHMEDEY-UHFFFAOYSA-N
    • (methyldithio)(methylthio)-Methane
    • Methyl(methylthio)methyl disulphide
    • Methyl (methylthio)methyl disulphide
    • NSC710988
    • AKOS015950879
    • NSC-710988
    • 1-methyl-2-((methylthio)methyl)disulfane
    • NCI60_039030
    • DB-292143
    • NS00010774
    • Q27161829
    • 639-609-7

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 528.54
    methanol 437.75
    isopropanol 562.4
    water 2.14
    ethyl acetate 796.16
    n-propanol 535.17
    acetone 1338.88
    n-butanol 580.1
    acetonitrile 668.61
    DMF 1153.39
    toluene 1022.02
    isobutanol 484.12
    1,4-dioxane 1564.82
    methyl acetate 687.81
    THF 2306.22
    2-butanone 980.6
    n-pentanol 384.53
    sec-butanol 529.26
    n-hexane 282.64
    ethylene glycol 155.68
    NMP 1276.42
    cyclohexane 779.43
    DMSO 1270.33
    n-butyl acetate 866.59
    n-octanol 437.9
    chloroform 2141.14
    n-propyl acetate 510.31
    acetic acid 484.56
    dichloromethane 1599.54
    cyclohexanone 2014.76
    propylene glycol 237.36
    isopropyl acetate 595.0
    DMAc 785.49
    2-ethoxyethanol 490.47
    isopentanol 473.92
    n-heptane 502.59
    ethyl formate 469.22
    1,2-dichloroethane 1034.9
    n-hexanol 689.53
    2-methoxyethanol 747.07
    isobutyl acetate 413.43
    tetrachloromethane 756.2
    n-pentyl acetate 569.58
    transcutol 1185.36
    n-heptanol 408.98
    ethylbenzene 395.87
    MIBK 644.17
    2-propoxyethanol 829.49
    tert-butanol 740.28
    MTBE 750.09
    2-butoxyethanol 521.34
    propionic acid 510.99
    o-xylene 586.05
    formic acid 110.8
    diethyl ether 849.22
    m-xylene 681.54
    p-xylene 481.78
    chlorobenzene 952.04
    dimethyl carbonate 353.65
    n-octane 182.16
    formamide 164.6
    cyclopentanone 2175.27
    2-pentanone 997.4
    anisole 627.11
    cyclopentyl methyl ether 1408.39
    gamma-butyrolactone 1689.91
    1-methoxy-2-propanol 732.41
    pyridine 1279.29
    3-pentanone 799.98
    furfural 1345.91
    n-dodecane 118.45
    diethylene glycol 506.11
    diisopropyl ether 419.81
    tert-amyl alcohol 608.58
    acetylacetone 1066.02
    n-hexadecane 134.8
    acetophenone 574.76
    methyl propionate 641.21
    isopentyl acetate 694.02
    trichloroethylene 1870.9
    n-nonanol 380.42
    cyclohexanol 964.01
    benzyl alcohol 453.63
    2-ethylhexanol 550.34
    isooctanol 345.49
    dipropyl ether 893.83
    1,2-dichlorobenzene 818.41
    ethyl lactate 269.85
    propylene carbonate 910.55
    n-methylformamide 461.69
    2-pentanol 516.96
    n-pentane 335.73
    1-propoxy-2-propanol 827.47
    1-methoxy-2-propyl acetate 710.58
    2-(2-methoxypropoxy) propanol 406.56
    mesitylene 512.96
    ε-caprolactone 1251.13
    p-cymene 415.77
    epichlorohydrin 1408.3
    1,1,1-trichloroethane 1471.39
    2-aminoethanol 257.64
    morpholine-4-carbaldehyde 1205.12
    sulfolane 1941.73
    2,2,4-trimethylpentane 160.08
    2-methyltetrahydrofuran 1655.78
    n-hexyl acetate 695.52
    isooctane 153.44
    2-(2-butoxyethoxy)ethanol 572.52
    sec-butyl acetate 394.61
    tert-butyl acetate 728.57
    decalin 260.88
    glycerin 295.98
    diglyme 1087.14
    acrylic acid 428.57
    isopropyl myristate 345.03
    n-butyric acid 781.82
    acetyl acetate 558.84
    di(2-ethylhexyl) phthalate 240.55
    ethyl propionate 461.82
    nitromethane 817.99
    1,2-diethoxyethane 716.65
    benzonitrile 735.68
    trioctyl phosphate 224.32
    1-bromopropane 872.89
    gamma-valerolactone 1891.3
    n-decanol 293.21
    triethyl phosphate 291.64
    4-methyl-2-pentanol 328.62
    propionitrile 632.63
    vinylene carbonate 834.6
    1,1,2-trichlorotrifluoroethane 958.85
    DMS 415.44
    cumene 293.05
    2-octanol 345.8
    2-hexanone 616.69
    octyl acetate 388.94
    limonene 685.23
    1,2-dimethoxyethane 897.38
    ethyl orthosilicate 294.9
    tributyl phosphate 241.37
    diacetone alcohol 695.9
    N,N-dimethylaniline 458.75
    acrylonitrile 666.06
    aniline 721.61
    1,3-propanediol 397.58
    bromobenzene 1145.17
    dibromomethane 1363.78
    1,1,2,2-tetrachloroethane 1574.69
    2-methyl-cyclohexyl acetate 519.68
    tetrabutyl urea 344.75
    diisobutyl methanol 409.31
    2-phenylethanol 539.42
    styrene 505.24
    dioctyl adipate 378.28
    dimethyl sulfate 507.35
    ethyl butyrate 638.33
    methyl lactate 356.65
    butyl lactate 407.2
    diethyl carbonate 386.24
    propanediol butyl ether 478.25
    triethyl orthoformate 456.08
    p-tert-butyltoluene 422.71
    methyl 4-tert-butylbenzoate 547.48
    morpholine 1429.35
    tert-butylamine 537.08
    n-dodecanol 247.65
    dimethoxymethane 813.01
    ethylene carbonate 744.25
    cyrene 480.1
    2-ethoxyethyl acetate 567.12
    2-ethylhexyl acetate 620.84
    1,2,4-trichlorobenzene 881.5
    4-methylpyridine 1270.23
    dibutyl ether 608.3
    2,6-dimethyl-4-heptanol 409.31
    DEF 838.27
    dimethyl isosorbide 766.19
    tetrachloroethylene 1140.93
    eugenol 472.39
    triacetin 517.22
    span 80 496.15
    1,4-butanediol 191.58
    1,1-dichloroethane 1212.91
    2-methyl-1-pentanol 337.91
    methyl formate 438.0
    2-methyl-1-butanol 472.76
    n-decane 192.76
    butyronitrile 733.27
    3,7-dimethyl-1-octanol 410.23
    1-chlorooctane 470.16
    1-chlorotetradecane 222.04
    n-nonane 217.9
    undecane 143.22
    tert-butylcyclohexane 224.26
    cyclooctane 358.05
    cyclopentanol 951.84
    tetrahydropyran 1807.96
    tert-amyl methyl ether 628.26
    2,5,8-trioxanonane 698.87
    1-hexene 496.45
    2-isopropoxyethanol 412.25
    2,2,2-trifluoroethanol 216.99
    methyl butyrate 596.73

    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

Botanical

Name CAS Botanical Proportion
Carob bean extract 1 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.04%