2-Thiophenemethanol, 2-formate

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  • Identifiers

    CAS number
    13679-76-0

    Molecular formula
    C6H6O2S

    SMILES
    C1=CSC(=C1)COC=O

    Safety labels

  • Odor profile

    Fragrance
    Nutty 53.67%
    Coffee 46.23%
    Fruity 42.75%
    Roasted 38.83%
    Sulfurous 36.96%
    Burnt 35.24%
    Woody 32.05%
    Caramellic 31.9%
    Almond 29.88%
    Alliaceous 28.92%

     

    Flavor
    Fruity 64.35%
    Sweet 37.75%
    Floral 37.67%
    Spicy 33.89%
    Green 33.85%
    Coffee 31.24%
    Almond 30.4%
    Nutty 27.98%
    Pineapple 27.09%
    Fatty 26.19%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.3

    pKa est.
    5.53 (weak acid)

    Molecular weight
    142.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    200°C

    Flash point

    • 76.65 ˚C est.

  • Synonyms

    • 2-Thiophenemethanol, 2-formate
    • (Thiophen-2-yl)methyl formate
    • SCHEMBL2813672
    • SCHEMBL2813673
    • DTXSID201306746
    • 13679-76-0
    • 13679-76-0

  • Applications

    CAS 13679-76-0, 2-Thiophenemethanol, 2-formate is the formate ester of 2-thiophenemethanol. It is commonly used as a fragrance ingredient and a fragrance intermediate, and may serve as a component in cosmetics/personal care and household products; it can also act as an odorant additive in coatings/inks and serve as a synthetic intermediate or building block in broader industrial manufacturing.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 269.04
    methanol 302.3
    isopropanol 157.73
    water 15.96
    ethyl acetate 211.42
    n-propanol 172.24
    acetone 366.06
    n-butanol 147.89
    acetonitrile 226.99
    DMF 562.28
    toluene 46.66
    isobutanol 117.53
    1,4-dioxane 235.04
    methyl acetate 287.72
    THF 329.45
    2-butanone 274.87
    n-pentanol 108.68
    sec-butanol 144.67
    n-hexane 2.23
    ethylene glycol 156.32
    NMP 388.71
    cyclohexane 4.57
    DMSO 445.49
    n-butyl acetate 101.63
    n-octanol 58.37
    chloroform 293.33
    n-propyl acetate 157.73
    acetic acid 384.16
    dichloromethane 345.71
    cyclohexanone 224.96
    propylene glycol 133.21
    isopropyl acetate 120.86
    DMAc 410.06
    2-ethoxyethanol 300.47
    isopentanol 124.9
    n-heptane 6.28
    ethyl formate 155.81
    1,2-dichloroethane 225.06
    n-hexanol 85.55
    2-methoxyethanol 431.75
    isobutyl acetate 97.29
    tetrachloromethane 31.57
    n-pentyl acetate 72.31
    transcutol 609.16
    n-heptanol 57.12
    ethylbenzene 33.78
    MIBK 126.29
    2-propoxyethanol 208.1
    tert-butanol 186.38
    MTBE 107.77
    2-butoxyethanol 138.87
    propionic acid 207.11
    o-xylene 45.87
    formic acid 263.66
    diethyl ether 94.4
    m-xylene 47.65
    p-xylene 47.86
    chlorobenzene 93.12
    dimethyl carbonate 126.97
    n-octane 3.25
    formamide 428.19
    cyclopentanone 336.58
    2-pentanone 203.71
    anisole 139.78
    cyclopentyl methyl ether 133.95
    gamma-butyrolactone 357.52
    1-methoxy-2-propanol 290.8
    pyridine 210.26
    3-pentanone 137.69
    furfural 357.6
    n-dodecane 4.26
    diethylene glycol 233.24
    diisopropyl ether 31.9
    tert-amyl alcohol 161.44
    acetylacetone 261.54
    n-hexadecane 4.69
    acetophenone 160.16
    methyl propionate 190.63
    isopentyl acetate 99.25
    trichloroethylene 533.08
    n-nonanol 52.07
    cyclohexanol 103.5
    benzyl alcohol 132.5
    2-ethylhexanol 61.82
    isooctanol 54.12
    dipropyl ether 56.41
    1,2-dichlorobenzene 101.05
    ethyl lactate 100.41
    propylene carbonate 197.55
    n-methylformamide 330.57
    2-pentanol 99.72
    n-pentane 3.18
    1-propoxy-2-propanol 138.51
    1-methoxy-2-propyl acetate 137.89
    2-(2-methoxypropoxy) propanol 152.07
    mesitylene 32.81
    ε-caprolactone 200.99
    p-cymene 34.13
    epichlorohydrin 445.72
    1,1,1-trichloroethane 171.33
    2-aminoethanol 208.89
    morpholine-4-carbaldehyde 387.56
    sulfolane 380.96
    2,2,4-trimethylpentane 6.02
    2-methyltetrahydrofuran 220.05
    n-hexyl acetate 97.27
    isooctane 5.15
    2-(2-butoxyethoxy)ethanol 191.04
    sec-butyl acetate 101.33
    tert-butyl acetate 141.18
    decalin 6.83
    glycerin 220.2
    diglyme 342.49
    acrylic acid 230.63
    isopropyl myristate 46.76
    n-butyric acid 203.57
    acetyl acetate 147.28
    di(2-ethylhexyl) phthalate 54.46
    ethyl propionate 122.97
    nitromethane 691.5
    1,2-diethoxyethane 124.79
    benzonitrile 134.53
    trioctyl phosphate 39.99
    1-bromopropane 68.73
    gamma-valerolactone 382.49
    n-decanol 41.44
    triethyl phosphate 56.53
    4-methyl-2-pentanol 65.18
    propionitrile 154.11
    vinylene carbonate 198.51
    1,1,2-trichlorotrifluoroethane 367.75
    DMS 114.21
    cumene 31.16
    2-octanol 40.73
    2-hexanone 139.89
    octyl acetate 58.76
    limonene 46.4
    1,2-dimethoxyethane 299.9
    ethyl orthosilicate 53.01
    tributyl phosphate 44.86
    diacetone alcohol 217.87
    N,N-dimethylaniline 100.55
    acrylonitrile 233.83
    aniline 113.43
    1,3-propanediol 229.1
    bromobenzene 77.13
    dibromomethane 154.04
    1,1,2,2-tetrachloroethane 330.19
    2-methyl-cyclohexyl acetate 87.25
    tetrabutyl urea 66.33
    diisobutyl methanol 43.18
    2-phenylethanol 109.0
    styrene 42.59
    dioctyl adipate 74.37
    dimethyl sulfate 210.55
    ethyl butyrate 95.45
    methyl lactate 140.51
    butyl lactate 75.08
    diethyl carbonate 70.67
    propanediol butyl ether 144.97
    triethyl orthoformate 66.58
    p-tert-butyltoluene 33.09
    methyl 4-tert-butylbenzoate 124.94
    morpholine 292.06
    tert-butylamine 91.59
    n-dodecanol 33.25
    dimethoxymethane 246.45
    ethylene carbonate 140.13
    cyrene 194.98
    2-ethoxyethyl acetate 123.53
    2-ethylhexyl acetate 73.97
    1,2,4-trichlorobenzene 138.89
    4-methylpyridine 179.97
    dibutyl ether 47.69
    2,6-dimethyl-4-heptanol 43.18
    DEF 228.84
    dimethyl isosorbide 216.74
    tetrachloroethylene 196.23
    eugenol 138.22
    triacetin 143.14
    span 80 114.41
    1,4-butanediol 118.3
    1,1-dichloroethane 209.38
    2-methyl-1-pentanol 102.47
    methyl formate 264.17
    2-methyl-1-butanol 121.06
    n-decane 5.86
    butyronitrile 122.89
    3,7-dimethyl-1-octanol 60.97
    1-chlorooctane 28.65
    1-chlorotetradecane 14.29
    n-nonane 4.91
    undecane 4.92
    tert-butylcyclohexane 7.65
    cyclooctane 2.63
    cyclopentanol 132.55
    tetrahydropyran 159.79
    tert-amyl methyl ether 94.42
    2,5,8-trioxanonane 240.93
    1-hexene 15.7
    2-isopropoxyethanol 201.89
    2,2,2-trifluoroethanol 215.05
    methyl butyrate 164.28

    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