5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene

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  • Identifiers

    CAS number
    1219-28-9

    Molecular formula
    C14H12O2S2

    SMILES
    CC(=O)OCCC#CC1=CC=C(S1)C2=CC=CS2

  • Odor profile

    Meaty 55.67%
    Roasted 53.57%
    Nutty 41.8%
    Burnt 37.21%
    Coffee 36.68%
    Sulfurous 35.73%
    Cooked 33.62%
    Floral 30.72%
    Savory 29.62%
    Beefy 26.5%

    Scent© AI

  • Properties

    XLogP3-AA
    3.6

    Molecular weight
    276.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    401°C

    Flash point est.
    169.94 ˚C

  • Synonyms

    • 5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene
    • 1219-28-9
    • 4-(5-(2-Thienyl)-2-thienyl)-3-butyn-1-ol acetate
    • 5-(4-acetoxy-1-butynyl)-2,2'-bithiophene
    • 3-Butyn-1-ol, 4-(5-(2-thienyl)-2-thienyl)-, acetate
    • 4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl acetate
    • 5-(4-acetoxy-1-butynyl)-2,2'-bithienyl
    • 5-(4-acetoxybut-1-ynyl)-2-2'-bithiophene
    • 4-(2,2'-bithien-5-yl)but-3-yn-1-yl acetate
    • 3-Butyn-1-ol, 4-[5-(2-thienyl)-2-thienyl]-, acetate
    • C04485
    • SCHEMBL4738045
    • CHEBI:17181
    • DTXSID90153433
    • LMFA12000355
    • 5-(4-Acetoxyl-1-butynyl)-2,2'-dithiophene
    • 5-4-ACETOXYBUT-1-YNYL-2-2-BITHIOPHENE
    • 4-(2,2'-Bithiophen-5-yl)but-3-yn-1-yl acetate
    • 4-([2,2'-bithiophen]-5-yl)but-3-yn-1-yl acetate
    • Q27102253
    • 3-Butyn-1-ol, 4-[2,2'-bithiophen]-5-yl-, acetate
    • 3-Butyn-1-ol, 4-[2,2'-bithiophen]-5-yl-, 1-acetate
    • 4-[5-(thiophen-2-yl)thiophen-2-yl]but-3-yn-1-yl acetate

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 23.06
    methanol 35.27
    isopropanol 13.65
    water 0.18
    ethyl acetate 56.92
    n-propanol 18.33
    acetone 146.33
    n-butanol 17.64
    acetonitrile 69.75
    DMF 726.51
    toluene 16.11
    isobutanol 14.8
    1,4-dioxane 153.8
    methyl acetate 96.58
    THF 175.89
    2-butanone 96.54
    n-pentanol 21.86
    sec-butanol 15.34
    n-hexane 0.6
    ethylene glycol 28.28
    NMP 351.35
    cyclohexane 0.81
    DMSO 457.99
    n-butyl acetate 45.81
    n-octanol 12.03
    chloroform 198.47
    n-propyl acetate 63.24
    acetic acid 77.27
    dichloromethane 221.27
    cyclohexanone 125.67
    propylene glycol 27.27
    isopropyl acetate 40.49
    DMAc 719.49
    2-ethoxyethanol 131.72
    isopentanol 18.98
    n-heptane 0.94
    ethyl formate 54.59
    1,2-dichloroethane 116.59
    n-hexanol 16.22
    2-methoxyethanol 182.1
    isobutyl acetate 47.98
    tetrachloromethane 8.15
    n-pentyl acetate 30.65
    transcutol 387.57
    n-heptanol 10.83
    ethylbenzene 12.83
    MIBK 44.79
    2-propoxyethanol 96.28
    tert-butanol 20.45
    MTBE 26.75
    2-butoxyethanol 51.46
    propionic acid 41.15
    o-xylene 12.89
    formic acid 51.67
    diethyl ether 27.42
    m-xylene 11.44
    p-xylene 19.11
    chlorobenzene 53.78
    dimethyl carbonate 90.94
    n-octane 0.61
    formamide 119.41
    cyclopentanone 172.95
    2-pentanone 59.84
    anisole 87.63
    cyclopentyl methyl ether 53.96
    gamma-butyrolactone 174.88
    1-methoxy-2-propanol 117.97
    pyridine 108.48
    3-pentanone 62.48
    furfural 262.94
    n-dodecane 1.15
    diethylene glycol 122.43
    diisopropyl ether 8.76
    tert-amyl alcohol 20.8
    acetylacetone 146.07
    n-hexadecane 1.34
    acetophenone 98.2
    methyl propionate 75.25
    isopentyl acetate 46.52
    trichloroethylene 283.59
    n-nonanol 13.3
    cyclohexanol 21.39
    benzyl alcohol 65.55
    2-ethylhexanol 16.04
    isooctanol 11.24
    dipropyl ether 24.24
    1,2-dichlorobenzene 61.03
    ethyl lactate 57.84
    propylene carbonate 97.99
    n-methylformamide 137.8
    2-pentanol 11.15
    n-pentane 0.38
    1-propoxy-2-propanol 63.95
    1-methoxy-2-propyl acetate 87.74
    2-(2-methoxypropoxy) propanol 99.31
    mesitylene 7.67
    ε-caprolactone 103.38
    p-cymene 11.36
    epichlorohydrin 241.63
    1,1,1-trichloroethane 62.85
    2-aminoethanol 35.98
    morpholine-4-carbaldehyde 440.43
    sulfolane 256.65
    2,2,4-trimethylpentane 0.9
    2-methyltetrahydrofuran 69.93
    n-hexyl acetate 38.91
    isooctane 0.57
    2-(2-butoxyethoxy)ethanol 111.6
    sec-butyl acetate 45.81
    tert-butyl acetate 49.31
    decalin 1.99
    glycerin 84.31
    diglyme 230.1
    acrylic acid 61.97
    isopropyl myristate 22.75
    n-butyric acid 42.68
    acetyl acetate 60.99
    di(2-ethylhexyl) phthalate 33.55
    ethyl propionate 57.79
    nitromethane 276.6
    1,2-diethoxyethane 93.62
    benzonitrile 76.12
    trioctyl phosphate 18.1
    1-bromopropane 31.01
    gamma-valerolactone 330.57
    n-decanol 11.23
    triethyl phosphate 39.58
    4-methyl-2-pentanol 10.36
    propionitrile 40.48
    vinylene carbonate 123.28
    1,1,2-trichlorotrifluoroethane 241.23
    DMS 85.6
    cumene 11.35
    2-octanol 8.11
    2-hexanone 62.64
    octyl acetate 27.27
    limonene 15.85
    1,2-dimethoxyethane 244.38
    ethyl orthosilicate 33.84
    tributyl phosphate 27.35
    diacetone alcohol 69.85
    N,N-dimethylaniline 60.14
    acrylonitrile 80.32
    aniline 42.1
    1,3-propanediol 45.22
    bromobenzene 49.47
    dibromomethane 88.78
    1,1,2,2-tetrachloroethane 186.02
    2-methyl-cyclohexyl acetate 49.22
    tetrabutyl urea 43.7
    diisobutyl methanol 11.16
    2-phenylethanol 46.4
    styrene 21.41
    dioctyl adipate 47.24
    dimethyl sulfate 195.41
    ethyl butyrate 47.8
    methyl lactate 85.18
    butyl lactate 40.11
    diethyl carbonate 43.45
    propanediol butyl ether 56.45
    triethyl orthoformate 43.92
    p-tert-butyltoluene 10.32
    methyl 4-tert-butylbenzoate 66.45
    morpholine 145.4
    tert-butylamine 9.84
    n-dodecanol 9.61
    dimethoxymethane 207.35
    ethylene carbonate 86.19
    cyrene 135.07
    2-ethoxyethyl acetate 78.04
    2-ethylhexyl acetate 38.37
    1,2,4-trichlorobenzene 89.68
    4-methylpyridine 99.6
    dibutyl ether 23.87
    2,6-dimethyl-4-heptanol 11.16
    DEF 124.16
    dimethyl isosorbide 149.68
    tetrachloroethylene 88.28
    eugenol 86.62
    triacetin 102.78
    span 80 58.85
    1,4-butanediol 30.47
    1,1-dichloroethane 70.59
    2-methyl-1-pentanol 24.51
    methyl formate 119.74
    2-methyl-1-butanol 18.22
    n-decane 1.52
    butyronitrile 35.9
    3,7-dimethyl-1-octanol 15.9
    1-chlorooctane 9.7
    1-chlorotetradecane 5.52
    n-nonane 1.13
    undecane 1.3
    tert-butylcyclohexane 1.72
    cyclooctane 0.35
    cyclopentanol 25.28
    tetrahydropyran 54.65
    tert-amyl methyl ether 28.09
    2,5,8-trioxanonane 182.77
    1-hexene 5.43
    2-isopropoxyethanol 84.49
    2,2,2-trifluoroethanol 53.0
    methyl butyrate 75.92

    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%