2-(n-Heptanoyl)thiophene

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  • Identifiers

    CAS number
    30711-40-1

    Molecular formula
    C11H16OS

    SMILES
    CCCCCCC(=O)C1=CC=CS1

    Safety labels

  • Odor profile

    Fragrance
    Roasted 53.82%
    Meaty 48.13%
    Nutty 40.76%
    Fatty 40.19%
    Green 36.14%
    Caramellic 32.19%
    Savory 31.8%
    Cooked 27.04%
    Fruity 26.7%
    Metallic 25.11%

     

    Flavor
    Herbal 40.35%
    Green 38.9%
    Fatty 37.57%
    Oily 35.26%
    Mushroom 34.92%
    Earthy 33.97%
    Waxy 28.56%
    Fruity 26.86%
    Creamy 23.94%
    Musty 23.2%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    7.12 (neutral)

    Molecular weight
    196.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    282°C

    Flash point

    • 105.15 ˚C est.

  • Synonyms

    • 2-(n-Heptanoyl)thiophene
    • 30711-40-1
    • 1-(thiophen-2-yl)heptan-1-one
    • 2-Heptanoylthiophene
    • 1-Heptanone, 1-(2-thienyl)-
    • 1-(2-Thienyl)-1-heptanone
    • 1-thiophen-2-ylheptan-1-one
    • 1-(2-thienyl)heptan-1-one
    • MFCD00052588
    • 95SA3Y3JSV
    • 2-(Heptanoyl)thiophene
    • 1-Thiophen-2-yl-heptan-1-one
    • UNII-95SA3Y3JSV
    • SCHEMBL3183371
    • 1-(2-Thienyl)-1-heptanone #
    • DTXSID40184737
    • BDNFJEMAAFFMFH-UHFFFAOYSA-N
    • CHEBI:166499
    • 1-(thiophen-2-yl)-heptan-1-one
    • AKOS009158795
    • CS-W010586
    • AS-59234
    • DB-047881
    • ST50827270
    • E79063
    • Q63392071
    • 30711-40-1

  • Applications

    2-(n-Heptanoyl)thiophene is typically used as an intermediate in organic synthesis for fragrance-related and specialty chemicals; it can serve as a building block for thiophene-based polymers and electronic materials. In cosmetics and personal care, it may be evaluated as an intermediate for fragrance compound synthesis; in the plastics and coatings/inks sectors, it serves as a precursor for functional thiophene derivatives used in coatings and printing inks. It is also considered as a precursor in pharmaceutical research and development; in general industrial manufacturing, it may be used as a building block for specialty compounds. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1517.21
    methanol 1359.14
    isopropanol 1127.09
    water 0.08
    ethyl acetate 2770.79
    n-propanol 1168.84
    acetone 6431.5
    n-butanol 1200.92
    acetonitrile 2537.95
    DMF 6161.58
    toluene 1582.11
    isobutanol 1019.14
    1,4-dioxane 3068.43
    methyl acetate 2365.76
    THF 3668.58
    2-butanone 3704.42
    n-pentanol 895.69
    sec-butanol 919.58
    n-hexane 127.65
    ethylene glycol 184.81
    NMP 3463.59
    cyclohexane 267.3
    DMSO 4826.93
    n-butyl acetate 1951.01
    n-octanol 302.92
    chloroform 5305.4
    n-propyl acetate 1731.97
    acetic acid 1494.89
    dichloromethane 5201.85
    cyclohexanone 4943.65
    propylene glycol 348.11
    isopropyl acetate 1622.45
    DMAc 3215.73
    2-ethoxyethanol 1290.51
    isopentanol 1154.68
    n-heptane 53.62
    ethyl formate 1202.58
    1,2-dichloroethane 4706.62
    n-hexanol 866.76
    2-methoxyethanol 2046.04
    isobutyl acetate 1011.36
    tetrachloromethane 559.19
    n-pentyl acetate 947.45
    transcutol 6363.68
    n-heptanol 287.93
    ethylbenzene 565.84
    MIBK 1401.25
    2-propoxyethanol 1462.99
    tert-butanol 1237.47
    MTBE 1844.17
    2-butoxyethanol 709.07
    propionic acid 1105.99
    o-xylene 615.64
    formic acid 293.32
    diethyl ether 2196.91
    m-xylene 737.41
    p-xylene 706.04
    chlorobenzene 2344.32
    dimethyl carbonate 710.52
    n-octane 23.81
    formamide 721.89
    cyclopentanone 4387.22
    2-pentanone 3018.82
    anisole 1376.91
    cyclopentyl methyl ether 1933.35
    gamma-butyrolactone 3371.53
    1-methoxy-2-propanol 1589.21
    pyridine 4079.73
    3-pentanone 2017.35
    furfural 2943.51
    n-dodecane 21.09
    diethylene glycol 926.93
    diisopropyl ether 491.54
    tert-amyl alcohol 953.03
    acetylacetone 2873.72
    n-hexadecane 26.72
    acetophenone 1311.4
    methyl propionate 1859.68
    isopentyl acetate 1462.6
    trichloroethylene 8104.04
    n-nonanol 270.91
    cyclohexanol 1310.67
    benzyl alcohol 1025.92
    2-ethylhexanol 490.28
    isooctanol 271.1
    dipropyl ether 688.62
    1,2-dichlorobenzene 1784.28
    ethyl lactate 462.74
    propylene carbonate 1700.37
    n-methylformamide 1704.44
    2-pentanol 803.75
    n-pentane 91.07
    1-propoxy-2-propanol 1050.77
    1-methoxy-2-propyl acetate 1465.66
    2-(2-methoxypropoxy) propanol 740.53
    mesitylene 406.7
    ε-caprolactone 2965.61
    p-cymene 240.99
    epichlorohydrin 4583.21
    1,1,1-trichloroethane 3444.48
    2-aminoethanol 506.34
    morpholine-4-carbaldehyde 3092.11
    sulfolane 3633.2
    2,2,4-trimethylpentane 60.67
    2-methyltetrahydrofuran 2937.99
    n-hexyl acetate 1207.13
    isooctane 54.23
    2-(2-butoxyethoxy)ethanol 1190.93
    sec-butyl acetate 1050.06
    tert-butyl acetate 1587.09
    decalin 123.87
    glycerin 480.57
    diglyme 2415.56
    acrylic acid 1015.87
    isopropyl myristate 356.7
    n-butyric acid 1878.56
    acetyl acetate 1304.93
    di(2-ethylhexyl) phthalate 315.06
    ethyl propionate 1155.35
    nitromethane 3545.81
    1,2-diethoxyethane 1965.82
    benzonitrile 1755.5
    trioctyl phosphate 217.73
    1-bromopropane 2059.93
    gamma-valerolactone 4419.75
    n-decanol 193.22
    triethyl phosphate 311.48
    4-methyl-2-pentanol 422.85
    propionitrile 1546.36
    vinylene carbonate 1639.07
    1,1,2-trichlorotrifluoroethane 2285.75
    DMS 1084.46
    cumene 306.1
    2-octanol 228.73
    2-hexanone 1983.83
    octyl acetate 434.56
    limonene 405.1
    1,2-dimethoxyethane 2509.89
    ethyl orthosilicate 315.4
    tributyl phosphate 331.94
    diacetone alcohol 1357.23
    N,N-dimethylaniline 699.19
    acrylonitrile 2081.37
    aniline 1603.97
    1,3-propanediol 822.85
    bromobenzene 2622.52
    dibromomethane 3401.41
    1,1,2,2-tetrachloroethane 5461.34
    2-methyl-cyclohexyl acetate 650.95
    tetrabutyl urea 448.25
    diisobutyl methanol 272.69
    2-phenylethanol 847.77
    styrene 1005.22
    dioctyl adipate 480.74
    dimethyl sulfate 1142.74
    ethyl butyrate 916.25
    methyl lactate 603.06
    butyl lactate 646.87
    diethyl carbonate 541.14
    propanediol butyl ether 776.53
    triethyl orthoformate 547.19
    p-tert-butyltoluene 229.75
    methyl 4-tert-butylbenzoate 604.72
    morpholine 3833.65
    tert-butylamine 746.35
    n-dodecanol 145.3
    dimethoxymethane 2096.4
    ethylene carbonate 1409.53
    cyrene 702.91
    2-ethoxyethyl acetate 1520.23
    2-ethylhexyl acetate 1084.36
    1,2,4-trichlorobenzene 2043.12
    4-methylpyridine 4375.08
    dibutyl ether 716.1
    2,6-dimethyl-4-heptanol 272.69
    DEF 3062.05
    dimethyl isosorbide 1207.37
    tetrachloroethylene 3137.09
    eugenol 689.92
    triacetin 974.74
    span 80 654.87
    1,4-butanediol 376.12
    1,1-dichloroethane 4184.25
    2-methyl-1-pentanol 785.19
    methyl formate 1220.92
    2-methyl-1-butanol 1005.86
    n-decane 37.34
    butyronitrile 1962.62
    3,7-dimethyl-1-octanol 379.47
    1-chlorooctane 300.61
    1-chlorotetradecane 106.35
    n-nonane 35.33
    undecane 26.96
    tert-butylcyclohexane 102.57
    cyclooctane 64.65
    cyclopentanol 1131.03
    tetrahydropyran 3575.46
    tert-amyl methyl ether 1029.97
    2,5,8-trioxanonane 1292.59
    1-hexene 781.46
    2-isopropoxyethanol 946.38
    2,2,2-trifluoroethanol 440.87
    methyl butyrate 1770.57

    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