Dimethyl pentasulfide

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  • Identifiers

    CAS number
    7330-31-6

    Molecular formula
    C2H6S5

    SMILES
    CSSSSSC

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Sulfurous 87.81%
    Onion 83.76%
    Garlic 79.44%
    Alliaceous 64.94%
    Cooked 55.72%
    Savory 55.13%
    Roasted 51.12%
    Pungent 49.25%
    Meaty 45.17%
    Cabbage 34.46%

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  • Properties

    XLogP3-AA
    2.2

    pKa est.
    -4.17 (strong acid)

    Molecular weight
    190.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    294°C

    Flash point est.
    149.0 ˚C

  • Synonyms

    • Dimethyl pentasulfide
    • Dimethyl pentasulphide
    • Pentasulfide, dimethyl
    • 7330-31-6
    • EINECS 230-823-2
    • DTXSID20223532
    • dimethylpentasulfide
    • Methyl pentasulfide
    • (methylpentasulanyl)methane
    • 1,5-Dimethylpentasulfane #
    • L6BRL2G2B9
    • SCHEMBL2593497
    • DTXCID50146023
    • CHEBI:198819
    • NS00037496
    • 230-823-2

  • Applications

    Dimethyl pentasulfide (CAS 7330-31-6) is a highly odorous polysulfide used at trace levels to impart and fine-tune sulfurous notes (onion, garlic, cabbage, roasted/meaty, truffle) in savory flavor formulations; as a reference/calibration standard in GC-MS, GC-SCD, and olfactometric analysis of volatile sulfur compounds; as a sulfur source in catalyst presulfiding studies and in model sulfur-containing fuels for HDS/HDN testing; as a sulfur-transfer reagent in organic synthesis to build S-S linkages or extend polysulfide chains; and in odor/environmental research to determine odor thresholds, probe oxidation pathways of reduced sulfur species, and serve as a tracer standard in kinetic and dispersion experiments.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 90.65
    methanol 56.82
    isopropanol 90.69
    water 0.2
    ethyl acetate 459.65
    n-propanol 95.33
    acetone 763.48
    n-butanol 101.91
    acetonitrile 299.55
    DMF 1463.98
    toluene 686.3
    isobutanol 85.37
    1,4-dioxane 1154.56
    methyl acetate 512.37
    THF 1661.42
    2-butanone 586.24
    n-pentanol 85.5
    sec-butanol 100.8
    n-hexane 65.18
    ethylene glycol 29.87
    NMP 1923.11
    cyclohexane 267.73
    DMSO 814.32
    n-butyl acetate 485.16
    n-octanol 141.24
    chloroform 1120.21
    n-propyl acetate 338.55
    acetic acid 169.49
    dichloromethane 1046.8
    cyclohexanone 1463.09
    propylene glycol 43.99
    isopropyl acetate 342.79
    DMAc 1134.66
    2-ethoxyethanol 160.89
    isopentanol 100.33
    n-heptane 129.8
    ethyl formate 336.24
    1,2-dichloroethane 724.91
    n-hexanol 136.26
    2-methoxyethanol 263.21
    isobutyl acetate 242.53
    tetrachloromethane 317.02
    n-pentyl acetate 355.16
    transcutol 422.33
    n-heptanol 106.39
    ethylbenzene 335.23
    MIBK 336.64
    2-propoxyethanol 247.24
    tert-butanol 150.74
    MTBE 298.81
    2-butoxyethanol 177.58
    propionic acid 156.61
    o-xylene 455.74
    formic acid 33.66
    diethyl ether 290.19
    m-xylene 462.82
    p-xylene 439.86
    chlorobenzene 864.32
    dimethyl carbonate 347.11
    n-octane 75.39
    formamide 102.05
    cyclopentanone 1885.98
    2-pentanone 521.19
    anisole 650.66
    cyclopentyl methyl ether 835.96
    gamma-butyrolactone 1599.78
    1-methoxy-2-propanol 221.45
    pyridine 1163.81
    3-pentanone 500.86
    furfural 1699.65
    n-dodecane 67.98
    diethylene glycol 140.67
    diisopropyl ether 154.51
    tert-amyl alcohol 142.12
    acetylacetone 957.83
    n-hexadecane 80.61
    acetophenone 661.25
    methyl propionate 449.89
    isopentyl acetate 411.69
    trichloroethylene 1666.57
    n-nonanol 142.42
    cyclohexanol 266.81
    benzyl alcohol 310.27
    2-ethylhexanol 166.25
    isooctanol 100.72
    dipropyl ether 346.7
    1,2-dichlorobenzene 852.83
    ethyl lactate 135.67
    propylene carbonate 895.71
    n-methylformamide 358.23
    2-pentanol 92.95
    n-pentane 60.7
    1-propoxy-2-propanol 243.95
    1-methoxy-2-propyl acetate 488.95
    2-(2-methoxypropoxy) propanol 233.64
    mesitylene 350.95
    ε-caprolactone 1048.64
    p-cymene 286.86
    epichlorohydrin 1344.31
    1,1,1-trichloroethane 1072.87
    2-aminoethanol 49.19
    morpholine-4-carbaldehyde 1559.74
    sulfolane 1996.67
    2,2,4-trimethylpentane 47.26
    2-methyltetrahydrofuran 1020.78
    n-hexyl acetate 416.77
    isooctane 42.83
    2-(2-butoxyethoxy)ethanol 266.25
    sec-butyl acetate 248.13
    tert-butyl acetate 470.27
    decalin 142.86
    glycerin 69.31
    diglyme 709.0
    acrylic acid 169.95
    isopropyl myristate 255.63
    n-butyric acid 228.12
    acetyl acetate 468.31
    di(2-ethylhexyl) phthalate 201.43
    ethyl propionate 328.65
    nitromethane 690.27
    1,2-diethoxyethane 428.49
    benzonitrile 675.81
    trioctyl phosphate 154.99
    1-bromopropane 348.21
    gamma-valerolactone 1957.53
    n-decanol 120.37
    triethyl phosphate 257.53
    4-methyl-2-pentanol 72.51
    propionitrile 238.06
    vinylene carbonate 852.1
    1,1,2-trichlorotrifluoroethane 691.81
    DMS 490.27
    cumene 209.28
    2-octanol 109.48
    2-hexanone 366.38
    octyl acetate 278.22
    limonene 438.14
    1,2-dimethoxyethane 601.43
    ethyl orthosilicate 238.78
    tributyl phosphate 187.86
    diacetone alcohol 362.66
    N,N-dimethylaniline 441.68
    acrylonitrile 339.54
    aniline 429.48
    1,3-propanediol 86.2
    bromobenzene 1107.69
    dibromomethane 650.26
    1,1,2,2-tetrachloroethane 1222.09
    2-methyl-cyclohexyl acetate 406.76
    tetrabutyl urea 324.43
    diisobutyl methanol 143.93
    2-phenylethanol 329.93
    styrene 435.28
    dioctyl adipate 333.91
    dimethyl sulfate 665.01
    ethyl butyrate 434.64
    methyl lactate 185.11
    butyl lactate 208.34
    diethyl carbonate 316.06
    propanediol butyl ether 149.83
    triethyl orthoformate 326.13
    p-tert-butyltoluene 308.77
    methyl 4-tert-butylbenzoate 464.03
    morpholine 891.49
    tert-butylamine 103.23
    n-dodecanol 109.26
    dimethoxymethane 632.46
    ethylene carbonate 662.62
    cyrene 469.64
    2-ethoxyethyl acetate 445.1
    2-ethylhexyl acetate 412.31
    1,2,4-trichlorobenzene 1048.95
    4-methylpyridine 1187.77
    dibutyl ether 322.03
    2,6-dimethyl-4-heptanol 143.93
    DEF 695.91
    dimethyl isosorbide 832.79
    tetrachloroethylene 727.6
    eugenol 362.84
    triacetin 445.0
    span 80 265.52
    1,4-butanediol 46.34
    1,1-dichloroethane 631.15
    2-methyl-1-pentanol 89.11
    methyl formate 401.71
    2-methyl-1-butanol 94.51
    n-decane 97.37
    butyronitrile 281.11
    3,7-dimethyl-1-octanol 164.57
    1-chlorooctane 237.18
    1-chlorotetradecane 136.28
    n-nonane 95.52
    undecane 79.33
    tert-butylcyclohexane 104.0
    cyclooctane 150.63
    cyclopentanol 317.62
    tetrahydropyran 907.25
    tert-amyl methyl ether 283.51
    2,5,8-trioxanonane 503.18
    1-hexene 141.07
    2-isopropoxyethanol 139.29
    2,2,2-trifluoroethanol 106.13
    methyl butyrate 449.35

    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
Onion, welsh 8002-72-0 Allium fistulosum L. var. Maichuon, fam. Liliaceae 0.42%
Scallion Allium fistulosum L. var. Caespitosum, fam. Liliaceae 0.26%