2,2'-Bithiophene, 5-(3-buten-1-ynyl)-5'-methyl-

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  • Identifiers

    Molecular formula
    C13H10S2

    SMILES
    CC1=CC=C(S1)C2=CC=C(S2)C#CC=C

  • Odor profile

    Meaty 51.73%
    Roasted 45.89%
    Nutty 38.72%
    Sulfurous 38.18%
    Burnt 35.8%
    Spicy 33.24%
    Coffee 32.6%
    Cooked 28.55%
    Savory 28.29%
    Sweet 26.96%

    Scent© AI

  • Properties

    XLogP3-AA
    4.6

    pKa est.
    5.0 (weak acid)

    Molecular weight
    230.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    393°C

    Flash point est.
    141.12 ˚C

  • Synonyms

    • 2,2'-Bithiophene, 5-(3-buten-1-ynyl)-5'-methyl-
    • 5-(3-Buten-1-ynyl)-5'-methyl-2,2'-bithiophene
    • 1137-83-3
    • 5-(but-3-en-1-yn-1-yl)-5'-methyl-2,2'-bithiophene
    • MEGxp0_001542
    • DTXSID80150532
    • OZUJLEZCMIGWSN-UHFFFAOYSA-N
    • LMFA12000352
    • 5'-methyl-5-(3-buten-1-ynyl)-2,2'-bithienyl
    • 5'-(methyl)-5-(3-buten-1-ynyl)-2,2'-bithienyl

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 35.42
    methanol 19.95
    isopropanol 26.35
    water 0.01
    ethyl acetate 208.44
    n-propanol 37.0
    acetone 304.11
    n-butanol 42.91
    acetonitrile 66.89
    DMF 543.02
    toluene 209.62
    isobutanol 32.1
    1,4-dioxane 418.42
    methyl acetate 235.3
    THF 656.19
    2-butanone 319.54
    n-pentanol 50.5
    sec-butanol 40.73
    n-hexane 10.99
    ethylene glycol 10.75
    NMP 403.68
    cyclohexane 19.03
    DMSO 277.58
    n-butyl acetate 205.32
    n-octanol 55.53
    chloroform 386.54
    n-propyl acetate 188.56
    acetic acid 47.43
    dichloromethane 409.72
    cyclohexanone 430.94
    propylene glycol 22.59
    isopropyl acetate 151.34
    DMAc 545.57
    2-ethoxyethanol 122.01
    isopentanol 48.93
    n-heptane 18.26
    ethyl formate 92.87
    1,2-dichloroethane 309.22
    n-hexanol 75.96
    2-methoxyethanol 138.88
    isobutyl acetate 161.38
    tetrachloromethane 36.48
    n-pentyl acetate 132.48
    transcutol 476.33
    n-heptanol 46.26
    ethylbenzene 111.49
    MIBK 162.21
    2-propoxyethanol 163.86
    tert-butanol 47.6
    MTBE 137.11
    2-butoxyethanol 101.31
    propionic acid 50.96
    o-xylene 107.22
    formic acid 8.87
    diethyl ether 131.01
    m-xylene 121.6
    p-xylene 137.61
    chlorobenzene 239.02
    dimethyl carbonate 143.27
    n-octane 11.84
    formamide 26.94
    cyclopentanone 560.79
    2-pentanone 234.98
    anisole 287.34
    cyclopentyl methyl ether 258.56
    gamma-butyrolactone 406.23
    1-methoxy-2-propanol 122.61
    pyridine 388.67
    3-pentanone 222.94
    furfural 374.49
    n-dodecane 13.47
    diethylene glycol 96.57
    diisopropyl ether 62.66
    tert-amyl alcohol 59.64
    acetylacetone 358.25
    n-hexadecane 15.96
    acetophenone 267.25
    methyl propionate 203.41
    isopentyl acetate 192.63
    trichloroethylene 667.61
    n-nonanol 58.11
    cyclohexanol 72.5
    benzyl alcohol 147.06
    2-ethylhexanol 76.23
    isooctanol 47.87
    dipropyl ether 117.35
    1,2-dichlorobenzene 206.93
    ethyl lactate 77.91
    propylene carbonate 220.03
    n-methylformamide 84.5
    2-pentanol 41.04
    n-pentane 8.21
    1-propoxy-2-propanol 131.87
    1-methoxy-2-propyl acetate 252.84
    2-(2-methoxypropoxy) propanol 170.78
    mesitylene 76.45
    ε-caprolactone 314.18
    p-cymene 74.89
    epichlorohydrin 551.02
    1,1,1-trichloroethane 232.96
    2-aminoethanol 20.88
    morpholine-4-carbaldehyde 478.81
    sulfolane 411.98
    2,2,4-trimethylpentane 10.5
    2-methyltetrahydrofuran 352.72
    n-hexyl acetate 175.89
    isooctane 9.95
    2-(2-butoxyethoxy)ethanol 187.48
    sec-butyl acetate 154.04
    tert-butyl acetate 195.17
    decalin 25.95
    glycerin 37.45
    diglyme 387.89
    acrylic acid 51.37
    isopropyl myristate 92.63
    n-butyric acid 76.28
    acetyl acetate 144.62
    di(2-ethylhexyl) phthalate 90.74
    ethyl propionate 167.54
    nitromethane 171.95
    1,2-diethoxyethane 258.82
    benzonitrile 184.64
    trioctyl phosphate 56.01
    1-bromopropane 140.95
    gamma-valerolactone 590.11
    n-decanol 49.65
    triethyl phosphate 89.3
    4-methyl-2-pentanol 41.27
    propionitrile 73.87
    vinylene carbonate 214.31
    1,1,2-trichlorotrifluoroethane 259.69
    DMS 234.48
    cumene 74.68
    2-octanol 44.54
    2-hexanone 215.59
    octyl acetate 105.93
    limonene 105.09
    1,2-dimethoxyethane 345.34
    ethyl orthosilicate 86.89
    tributyl phosphate 73.9
    diacetone alcohol 172.43
    N,N-dimethylaniline 177.4
    acrylonitrile 104.89
    aniline 143.52
    1,3-propanediol 38.14
    bromobenzene 288.11
    dibromomethane 241.29
    1,1,2,2-tetrachloroethane 425.47
    2-methyl-cyclohexyl acetate 163.69
    tetrabutyl urea 109.84
    diisobutyl methanol 57.84
    2-phenylethanol 159.73
    styrene 152.02
    dioctyl adipate 132.69
    dimethyl sulfate 221.99
    ethyl butyrate 161.74
    methyl lactate 88.72
    butyl lactate 90.57
    diethyl carbonate 109.46
    propanediol butyl ether 90.24
    triethyl orthoformate 120.13
    p-tert-butyltoluene 77.4
    methyl 4-tert-butylbenzoate 168.2
    morpholine 347.98
    tert-butylamine 30.86
    n-dodecanol 43.59
    dimethoxymethane 320.0
    ethylene carbonate 158.22
    cyrene 204.28
    2-ethoxyethyl acetate 230.07
    2-ethylhexyl acetate 175.82
    1,2,4-trichlorobenzene 253.52
    4-methylpyridine 368.14
    dibutyl ether 120.07
    2,6-dimethyl-4-heptanol 57.84
    DEF 278.71
    dimethyl isosorbide 316.95
    tetrachloroethylene 212.37
    eugenol 168.88
    triacetin 208.54
    span 80 129.63
    1,4-butanediol 25.62
    1,1-dichloroethane 220.02
    2-methyl-1-pentanol 61.42
    methyl formate 94.19
    2-methyl-1-butanol 47.57
    n-decane 18.73
    butyronitrile 80.59
    3,7-dimethyl-1-octanol 69.6
    1-chlorooctane 65.88
    1-chlorotetradecane 37.58
    n-nonane 16.62
    undecane 15.61
    tert-butylcyclohexane 24.5
    cyclooctane 10.9
    cyclopentanol 73.94
    tetrahydropyran 313.82
    tert-amyl methyl ether 130.04
    2,5,8-trioxanonane 290.03
    1-hexene 52.94
    2-isopropoxyethanol 118.26
    2,2,2-trifluoroethanol 24.8
    methyl butyrate 201.84

    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
Tagetes (USA) 2 8016-84-0 Tagetes minuta L. (Marigold), fam. Asteraceae (Compositae) 0.03%