Isopentyl 2-thiophenecarboxylate

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  • Identifiers

    CAS number
    35250-80-7

    Molecular formula
    C10H14O2S

    SMILES
    CC(C)CCOC(=O)C1=CC=CS1

    Safety labels

  • Odor profile

    Fragrance
    Fruity 50.0%
    Green 34.11%
    Caramellic 32.3%
    Roasted 30.37%
    Nutty 29.15%
    Herbal 27.39%
    Floral 26.92%
    Coffee 24.35%
    Sweet 23.3%
    Woody 23.03%

     

    Flavor
    Fruity 68.1%
    Green 50.42%
    Sweet 36.33%
    Tropical 34.88%
    Herbal 32.89%
    Floral 32.23%
    Pineapple 29.17%
    Oily 28.27%
    Earthy 27.87%
    Berry 27.29%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    6.26 (neutral)

    Molecular weight
    198.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    263°C

    Flash point

    • 99.54 ˚C est.

  • Synonyms

    • Isopentyl 2-thiophenecarboxylate
    • 35250-80-7
    • DTXSID90341555
    • RefChem:349751
    • DTXCID10292636
    • 3-methylbutyl thiophene-2-carboxylate
    • 2-Thiophenecarboxylic acid, 3-methylbutyl ester
    • SCHEMBL11334323
    • DIGXFRGGMHHNDK-UHFFFAOYSA-N
    • Isopentyl 2-thiophenecarboxylate #
    • 35250-80-7

  • Applications

    Isopentyl 2-thiophenecarboxylate (CAS 35250-80-7) is mainly used as a specialty fragrance ingredient. It can serve as an odorant and component in perfumery and cosmetic formulations, contributing distinctive notes in perfumes, lotions, and shampoos. In household products, it is used as a fragrance additive for air fresheners and cleaners. It is also encountered as an intermediate in the industrial synthesis of other thiophene-containing fragrance chemicals and related specialty compounds. In polymer and coating applications, it may be evaluated as a fragrance-release additive or a marker component within resin systems, subject to formulation limits and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 813.65
    methanol 543.86
    isopropanol 595.96
    water 0.32
    ethyl acetate 814.43
    n-propanol 577.54
    acetone 1893.14
    n-butanol 582.07
    acetonitrile 729.16
    DMF 2092.27
    toluene 251.18
    isobutanol 491.06
    1,4-dioxane 1018.33
    methyl acetate 862.08
    THF 1732.55
    2-butanone 1374.22
    n-pentanol 426.49
    sec-butanol 565.33
    n-hexane 23.21
    ethylene glycol 106.29
    NMP 1455.03
    cyclohexane 55.2
    DMSO 1267.66
    n-butyl acetate 593.01
    n-octanol 161.69
    chloroform 2071.24
    n-propyl acetate 557.97
    acetic acid 1115.94
    dichloromethane 1579.81
    cyclohexanone 1615.21
    propylene glycol 277.6
    isopropyl acetate 528.58
    DMAc 1480.57
    2-ethoxyethanol 561.59
    isopentanol 556.74
    n-heptane 12.78
    ethyl formate 453.21
    1,2-dichloroethane 1275.61
    n-hexanol 395.93
    2-methoxyethanol 1015.63
    isobutyl acetate 366.46
    tetrachloromethane 124.62
    n-pentyl acetate 289.33
    transcutol 1872.25
    n-heptanol 167.52
    ethylbenzene 150.43
    MIBK 527.94
    2-propoxyethanol 663.16
    tert-butanol 694.6
    MTBE 628.48
    2-butoxyethanol 350.67
    propionic acid 586.08
    o-xylene 159.24
    formic acid 234.05
    diethyl ether 504.39
    m-xylene 186.19
    p-xylene 253.61
    chlorobenzene 600.19
    dimethyl carbonate 244.82
    n-octane 7.74
    formamide 462.85
    cyclopentanone 1783.44
    2-pentanone 1032.69
    anisole 462.53
    cyclopentyl methyl ether 663.79
    gamma-butyrolactone 1443.13
    1-methoxy-2-propanol 845.53
    pyridine 1132.07
    3-pentanone 649.95
    furfural 1155.49
    n-dodecane 8.66
    diethylene glycol 495.46
    diisopropyl ether 136.24
    tert-amyl alcohol 593.34
    acetylacetone 974.02
    n-hexadecane 10.33
    acetophenone 507.89
    methyl propionate 632.75
    isopentyl acetate 545.34
    trichloroethylene 2727.59
    n-nonanol 145.0
    cyclohexanol 587.35
    benzyl alcohol 426.21
    2-ethylhexanol 222.29
    isooctanol 149.65
    dipropyl ether 177.36
    1,2-dichlorobenzene 512.95
    ethyl lactate 240.17
    propylene carbonate 791.86
    n-methylformamide 693.47
    2-pentanol 411.63
    n-pentane 20.62
    1-propoxy-2-propanol 459.23
    1-methoxy-2-propyl acetate 558.2
    2-(2-methoxypropoxy) propanol 401.22
    mesitylene 110.31
    ε-caprolactone 1118.78
    p-cymene 92.66
    epichlorohydrin 1809.94
    1,1,1-trichloroethane 994.32
    2-aminoethanol 298.41
    morpholine-4-carbaldehyde 1283.76
    sulfolane 1390.39
    2,2,4-trimethylpentane 22.45
    2-methyltetrahydrofuran 1206.7
    n-hexyl acetate 427.54
    isooctane 17.17
    2-(2-butoxyethoxy)ethanol 558.95
    sec-butyl acetate 375.05
    tert-butyl acetate 558.78
    decalin 31.1
    glycerin 327.2
    diglyme 911.13
    acrylic acid 541.65
    isopropyl myristate 148.36
    n-butyric acid 836.99
    acetyl acetate 432.2
    di(2-ethylhexyl) phthalate 160.33
    ethyl propionate 405.74
    nitromethane 1665.99
    1,2-diethoxyethane 447.4
    benzonitrile 542.57
    trioctyl phosphate 106.71
    1-bromopropane 531.33
    gamma-valerolactone 1830.55
    n-decanol 104.8
    triethyl phosphate 144.73
    4-methyl-2-pentanol 242.4
    propionitrile 518.44
    vinylene carbonate 695.39
    1,1,2-trichlorotrifluoroethane 1097.71
    DMS 365.04
    cumene 106.02
    2-octanol 130.02
    2-hexanone 690.8
    octyl acetate 195.1
    limonene 150.17
    1,2-dimethoxyethane 977.3
    ethyl orthosilicate 137.81
    tributyl phosphate 145.8
    diacetone alcohol 683.67
    N,N-dimethylaniline 272.03
    acrylonitrile 721.21
    aniline 451.52
    1,3-propanediol 507.95
    bromobenzene 574.94
    dibromomethane 966.36
    1,1,2,2-tetrachloroethane 2092.72
    2-methyl-cyclohexyl acetate 295.05
    tetrabutyl urea 189.8
    diisobutyl methanol 128.75
    2-phenylethanol 390.21
    styrene 223.07
    dioctyl adipate 229.7
    dimethyl sulfate 388.64
    ethyl butyrate 313.39
    methyl lactate 325.03
    butyl lactate 262.46
    diethyl carbonate 210.87
    propanediol butyl ether 424.51
    triethyl orthoformate 212.76
    p-tert-butyltoluene 89.97
    methyl 4-tert-butylbenzoate 308.02
    morpholine 1412.31
    tert-butylamine 358.71
    n-dodecanol 78.57
    dimethoxymethane 707.14
    ethylene carbonate 561.09
    cyrene 401.91
    2-ethoxyethyl acetate 427.94
    2-ethylhexyl acetate 387.03
    1,2,4-trichlorobenzene 665.03
    4-methylpyridine 1145.18
    dibutyl ether 184.91
    2,6-dimethyl-4-heptanol 128.75
    DEF 940.49
    dimethyl isosorbide 606.95
    tetrachloroethylene 1013.79
    eugenol 357.67
    triacetin 393.78
    span 80 362.74
    1,4-butanediol 200.32
    1,1-dichloroethane 1351.71
    2-methyl-1-pentanol 417.03
    methyl formate 500.06
    2-methyl-1-butanol 510.51
    n-decane 13.49
    butyronitrile 591.87
    3,7-dimethyl-1-octanol 192.76
    1-chlorooctane 103.66
    1-chlorotetradecane 40.68
    n-nonane 11.74
    undecane 10.59
    tert-butylcyclohexane 29.66
    cyclooctane 13.92
    cyclopentanol 634.37
    tetrahydropyran 1107.33
    tert-amyl methyl ether 391.11
    2,5,8-trioxanonane 601.52
    1-hexene 161.93
    2-isopropoxyethanol 427.4
    2,2,2-trifluoroethanol 311.9
    methyl butyrate 639.11

    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