2,3,4-Trimethylthiophene

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  • Identifiers

    CAS number
    1795-04-6

    Molecular formula
    C7H10S

    SMILES
    CC1=CSC(=C1C)C

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Roasted 72.84%
    Meaty 64.52%
    Nutty 50.86%
    Coffee 48.2%
    Burnt 47.89%
    Sulfurous 45.8%
    Musty 37.1%
    Savory 36.01%
    Onion 35.19%
    Beefy 34.97%

    Scent© AI

  • Properties

    XLogP3-AA
    2.7

    Molecular weight
    126.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    179°C

    Flash point est.
    33.6 ˚C

  • Synonyms

    • Thiophene, 2,3,4-trimethyl-
    • 2,3,4-TRIMETHYLTHIOPHENE
    • 1795-04-6
    • 3NN5DSQ4CT
    • DTXSID2073277
    • EINECS 217-268-1
    • trimethylthiophene
    • UNII-3NN5DSQ4CT
    • SCHEMBL765340
    • DTXCID2035695
    • AT33158
    • NS00047865
    • 217-268-1

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 182.56
    methanol 194.34
    isopropanol 134.59
    water 3.02
    ethyl acetate 279.37
    n-propanol 176.18
    acetone 195.21
    n-butanol 185.99
    acetonitrile 174.69
    DMF 259.46
    toluene 251.65
    isobutanol 125.0
    1,4-dioxane 549.14
    methyl acetate 242.09
    THF 517.57
    2-butanone 259.51
    n-pentanol 148.31
    sec-butanol 163.06
    n-hexane 75.12
    ethylene glycol 33.16
    NMP 274.93
    cyclohexane 94.61
    DMSO 150.83
    n-butyl acetate 243.41
    n-octanol 100.78
    chloroform 834.16
    n-propyl acetate 177.95
    acetic acid 135.21
    dichloromethane 621.67
    cyclohexanone 328.07
    propylene glycol 41.4
    isopropyl acetate 206.24
    DMAc 320.3
    2-ethoxyethanol 232.99
    isopentanol 153.87
    n-heptane 83.44
    ethyl formate 159.5
    1,2-dichloroethane 362.4
    n-hexanol 208.34
    2-methoxyethanol 286.86
    isobutyl acetate 135.72
    tetrachloromethane 266.93
    n-pentyl acetate 170.56
    transcutol 543.79
    n-heptanol 126.27
    ethylbenzene 166.82
    MIBK 175.29
    2-propoxyethanol 307.34
    tert-butanol 175.41
    MTBE 276.65
    2-butoxyethanol 211.32
    propionic acid 127.48
    o-xylene 189.02
    formic acid 68.26
    diethyl ether 378.29
    m-xylene 187.17
    p-xylene 199.32
    chlorobenzene 283.56
    dimethyl carbonate 108.99
    n-octane 37.22
    formamide 139.28
    cyclopentanone 325.59
    2-pentanone 223.71
    anisole 326.53
    cyclopentyl methyl ether 300.15
    gamma-butyrolactone 295.62
    1-methoxy-2-propanol 216.49
    pyridine 393.55
    3-pentanone 206.65
    furfural 334.93
    n-dodecane 23.68
    diethylene glycol 149.23
    diisopropyl ether 151.35
    tert-amyl alcohol 195.74
    acetylacetone 230.87
    n-hexadecane 26.92
    acetophenone 244.07
    methyl propionate 193.5
    isopentyl acetate 230.62
    trichloroethylene 650.67
    n-nonanol 109.63
    cyclohexanol 169.0
    benzyl alcohol 171.39
    2-ethylhexanol 154.46
    isooctanol 112.95
    dipropyl ether 259.84
    1,2-dichlorobenzene 304.71
    ethyl lactate 74.83
    propylene carbonate 190.27
    n-methylformamide 155.57
    2-pentanol 140.32
    n-pentane 75.42
    1-propoxy-2-propanol 227.52
    1-methoxy-2-propyl acetate 250.91
    2-(2-methoxypropoxy) propanol 194.44
    mesitylene 138.41
    ε-caprolactone 288.37
    p-cymene 130.11
    epichlorohydrin 410.2
    1,1,1-trichloroethane 495.07
    2-aminoethanol 84.79
    morpholine-4-carbaldehyde 383.03
    sulfolane 252.5
    2,2,4-trimethylpentane 46.42
    2-methyltetrahydrofuran 409.16
    n-hexyl acetate 189.22
    isooctane 38.11
    2-(2-butoxyethoxy)ethanol 245.5
    sec-butyl acetate 158.77
    tert-butyl acetate 249.89
    decalin 67.79
    glycerin 62.81
    diglyme 472.6
    acrylic acid 104.74
    isopropyl myristate 109.05
    n-butyric acid 200.38
    acetyl acetate 193.8
    di(2-ethylhexyl) phthalate 88.49
    ethyl propionate 176.55
    nitromethane 242.66
    1,2-diethoxyethane 374.05
    benzonitrile 190.72
    trioctyl phosphate 60.44
    1-bromopropane 296.84
    gamma-valerolactone 444.23
    n-decanol 82.74
    triethyl phosphate 128.17
    4-methyl-2-pentanol 102.89
    propionitrile 186.56
    vinylene carbonate 200.48
    1,1,2-trichlorotrifluoroethane 260.55
    DMS 151.84
    cumene 127.21
    2-octanol 89.87
    2-hexanone 195.58
    octyl acetate 118.72
    limonene 173.19
    1,2-dimethoxyethane 408.89
    ethyl orthosilicate 139.88
    tributyl phosphate 74.58
    diacetone alcohol 193.47
    N,N-dimethylaniline 233.91
    acrylonitrile 190.86
    aniline 238.64
    1,3-propanediol 129.61
    bromobenzene 311.59
    dibromomethane 443.0
    1,1,2,2-tetrachloroethane 516.63
    2-methyl-cyclohexyl acetate 197.73
    tetrabutyl urea 97.27
    diisobutyl methanol 106.24
    2-phenylethanol 221.66
    styrene 190.76
    dioctyl adipate 130.26
    dimethyl sulfate 137.23
    ethyl butyrate 225.23
    methyl lactate 84.58
    butyl lactate 103.89
    diethyl carbonate 153.73
    propanediol butyl ether 106.75
    triethyl orthoformate 197.51
    p-tert-butyltoluene 132.51
    methyl 4-tert-butylbenzoate 218.12
    morpholine 495.8
    tert-butylamine 153.46
    n-dodecanol 65.11
    dimethoxymethane 276.12
    ethylene carbonate 172.21
    cyrene 178.27
    2-ethoxyethyl acetate 239.67
    2-ethylhexyl acetate 211.72
    1,2,4-trichlorobenzene 319.17
    4-methylpyridine 390.34
    dibutyl ether 176.25
    2,6-dimethyl-4-heptanol 106.24
    DEF 238.48
    dimethyl isosorbide 365.91
    tetrachloroethylene 394.21
    eugenol 206.66
    triacetin 169.75
    span 80 159.07
    1,4-butanediol 58.06
    1,1-dichloroethane 408.35
    2-methyl-1-pentanol 148.5
    methyl formate 111.18
    2-methyl-1-butanol 153.62
    n-decane 40.19
    butyronitrile 199.35
    3,7-dimethyl-1-octanol 118.81
    1-chlorooctane 106.51
    1-chlorotetradecane 52.69
    n-nonane 37.27
    undecane 29.42
    tert-butylcyclohexane 71.23
    cyclooctane 53.06
    cyclopentanol 160.36
    tetrahydropyran 431.65
    tert-amyl methyl ether 248.98
    2,5,8-trioxanonane 360.91
    1-hexene 156.17
    2-isopropoxyethanol 190.57
    2,2,2-trifluoroethanol 88.36
    methyl butyrate 193.85

    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
Asafoetida (Pakistan) 2 9000-04-8 Ferula assafoetida L., fam. Apiaceae (Umbelliferae) 0.01%
Asafoetida (Iran) 1 9000-04-8 Ferula assafoetida L., fam. Apiaceae (Umbelliferae) 0.21%
Asafoetida headspace 9000-04-8 Ferula assafoetida L., fam. Apiaceae (Umbelliferae) 0.06%