2-sec-Butyl-2,5-dihydrothiazole

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  • Identifiers

    CAS number
    39800-93-6

    Molecular formula
    C7H13NS

    SMILES
    CCC(C)C1N=CCS1

    Safety labels

  • Odor profile

    Fragrance
    Green 60.86%
    Nutty 55.25%
    Roasted 52.73%
    Meaty 52.25%
    Vegetable 51.92%
    Herbal 35.12%
    Onion 34.07%
    Cooked 32.48%
    Sulfurous 32.47%
    Fatty 31.07%

     

    Flavor
    Green 45.28%
    Herbal 34.25%
    Roasted 26.72%
    Pepper 24.86%
    Sulfurous 22.83%
    Spice 21.38%
    Tomato leaf 21.27%
    Carrot 20.88%
    Green pepper 20.86%
    Syrup 20.76%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    4.91 (weak acid)

    Molecular weight
    143.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    234°C

    Flash point

    • 81.69 ˚C est.

  • Synonyms

    • 2-sec-Butyl-2,5-dihydrothiazole
    • 39800-93-6
    • EINECS 254-636-0
    • 2-(Butan-2-yl)-2,5-dihydro-1,3-thiazole
    • SCHEMBL28237238
    • DTXSID50960367
    • BLBWFTQVWINNKA-UHFFFAOYSA-N
    • 2-(1-methyl-propyl)-2,5-dihydro-thiazole
    • NS00057298
    • 39800-93-6

  • Applications

    2-sec-Butyl-2,5-dihydrothiazole (CAS 39800-93-6) is typically used as a fragrance-related building block and can function as an odorant or aroma compound in perfumery and cosmetics; it may be employed in household products and cleaning formulations as a scent ingredient; in industrial manufacturing it serves as an intermediate for the synthesis of specialty chemicals; it is also considered as a potential building block for polymers/plastics formulations where odor or functionalization is relevant; use is formulation-dependent and subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1083.36
    methanol 951.87
    isopropanol 811.36
    water 1.18
    ethyl acetate 1145.93
    n-propanol 897.6
    acetone 2119.18
    n-butanol 865.29
    acetonitrile 1312.09
    DMF 1414.8
    toluene 1062.24
    isobutanol 710.47
    1,4-dioxane 2163.64
    methyl acetate 1030.07
    THF 3250.79
    2-butanone 1427.68
    n-pentanol 583.0
    sec-butanol 684.0
    n-hexane 142.09
    ethylene glycol 221.86
    NMP 1665.14
    cyclohexane 359.52
    DMSO 2337.93
    n-butyl acetate 1414.38
    n-octanol 458.47
    chloroform 3956.82
    n-propyl acetate 812.85
    acetic acid 1059.44
    dichloromethane 3270.08
    cyclohexanone 2469.38
    propylene glycol 334.35
    isopropyl acetate 805.04
    DMAc 867.54
    2-ethoxyethanol 774.7
    isopentanol 726.54
    n-heptane 170.58
    ethyl formate 793.82
    1,2-dichloroethane 1952.04
    n-hexanol 908.22
    2-methoxyethanol 1154.26
    isobutyl acetate 580.92
    tetrachloromethane 909.57
    n-pentyl acetate 765.71
    transcutol 2624.09
    n-heptanol 420.82
    ethylbenzene 370.65
    MIBK 763.75
    2-propoxyethanol 1266.83
    tert-butanol 889.39
    MTBE 999.3
    2-butoxyethanol 718.78
    propionic acid 814.08
    o-xylene 500.06
    formic acid 249.54
    diethyl ether 1053.46
    m-xylene 630.27
    p-xylene 489.58
    chlorobenzene 1555.16
    dimethyl carbonate 364.59
    n-octane 72.5
    formamide 319.11
    cyclopentanone 2659.53
    2-pentanone 1271.15
    anisole 718.27
    cyclopentyl methyl ether 1467.05
    gamma-butyrolactone 2474.86
    1-methoxy-2-propanol 909.18
    pyridine 2043.2
    3-pentanone 870.04
    furfural 2231.35
    n-dodecane 61.77
    diethylene glycol 833.59
    diisopropyl ether 394.07
    tert-amyl alcohol 710.77
    acetylacetone 1380.49
    n-hexadecane 73.48
    acetophenone 698.11
    methyl propionate 789.2
    isopentyl acetate 1126.51
    trichloroethylene 3640.36
    n-nonanol 367.68
    cyclohexanol 1011.83
    benzyl alcohol 597.77
    2-ethylhexanol 555.73
    isooctanol 350.03
    dipropyl ether 718.94
    1,2-dichlorobenzene 1295.6
    ethyl lactate 310.02
    propylene carbonate 1361.79
    n-methylformamide 787.18
    2-pentanol 597.29
    n-pentane 165.05
    1-propoxy-2-propanol 926.31
    1-methoxy-2-propyl acetate 989.62
    2-(2-methoxypropoxy) propanol 561.46
    mesitylene 421.15
    ε-caprolactone 1759.71
    p-cymene 334.37
    epichlorohydrin 2468.15
    1,1,1-trichloroethane 2317.32
    2-aminoethanol 403.88
    morpholine-4-carbaldehyde 1646.67
    sulfolane 3007.98
    2,2,4-trimethylpentane 106.27
    2-methyltetrahydrofuran 2259.76
    n-hexyl acetate 942.26
    isooctane 101.5
    2-(2-butoxyethoxy)ethanol 798.69
    sec-butyl acetate 541.77
    tert-butyl acetate 915.88
    decalin 154.08
    glycerin 440.36
    diglyme 1557.52
    acrylic acid 751.33
    isopropyl myristate 349.76
    n-butyric acid 1262.21
    acetyl acetate 793.92
    di(2-ethylhexyl) phthalate 313.16
    ethyl propionate 556.4
    nitromethane 1573.99
    1,2-diethoxyethane 1067.35
    benzonitrile 1208.77
    trioctyl phosphate 241.41
    1-bromopropane 1270.85
    gamma-valerolactone 2695.74
    n-decanol 264.16
    triethyl phosphate 298.94
    4-methyl-2-pentanol 370.23
    propionitrile 975.5
    vinylene carbonate 1286.1
    1,1,2-trichlorotrifluoroethane 1380.27
    DMS 606.54
    cumene 263.57
    2-octanol 319.2
    2-hexanone 887.48
    octyl acetate 437.68
    limonene 556.05
    1,2-dimethoxyethane 1239.18
    ethyl orthosilicate 300.64
    tributyl phosphate 304.61
    diacetone alcohol 795.11
    N,N-dimethylaniline 435.09
    acrylonitrile 1181.45
    aniline 971.66
    1,3-propanediol 632.56
    bromobenzene 1878.36
    dibromomethane 2416.4
    1,1,2,2-tetrachloroethane 2594.1
    2-methyl-cyclohexyl acetate 577.14
    tetrabutyl urea 378.73
    diisobutyl methanol 331.23
    2-phenylethanol 739.0
    styrene 536.22
    dioctyl adipate 441.5
    dimethyl sulfate 627.33
    ethyl butyrate 757.12
    methyl lactate 388.87
    butyl lactate 484.89
    diethyl carbonate 459.23
    propanediol butyl ether 677.82
    triethyl orthoformate 499.02
    p-tert-butyltoluene 318.7
    methyl 4-tert-butylbenzoate 579.03
    morpholine 1909.11
    tert-butylamine 584.49
    n-dodecanol 206.43
    dimethoxymethane 966.3
    ethylene carbonate 1095.48
    cyrene 560.88
    2-ethoxyethyl acetate 955.37
    2-ethylhexyl acetate 869.24
    1,2,4-trichlorobenzene 1436.83
    4-methylpyridine 1939.85
    dibutyl ether 628.08
    2,6-dimethyl-4-heptanol 331.23
    DEF 992.75
    dimethyl isosorbide 1068.84
    tetrachloroethylene 1720.29
    eugenol 566.56
    triacetin 718.0
    span 80 595.85
    1,4-butanediol 312.59
    1,1-dichloroethane 2180.13
    2-methyl-1-pentanol 495.85
    methyl formate 709.66
    2-methyl-1-butanol 675.49
    n-decane 105.11
    butyronitrile 1190.01
    3,7-dimethyl-1-octanol 418.21
    1-chlorooctane 420.04
    1-chlorotetradecane 169.52
    n-nonane 109.78
    undecane 77.18
    tert-butylcyclohexane 141.13
    cyclooctane 136.53
    cyclopentanol 1042.48
    tetrahydropyran 2080.39
    tert-amyl methyl ether 664.75
    2,5,8-trioxanonane 915.89
    1-hexene 462.25
    2-isopropoxyethanol 585.4
    2,2,2-trifluoroethanol 359.5
    methyl butyrate 816.86

    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