Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone

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  • Identifiers

    CAS number
    129314-86-9

    Molecular formula
    C6H10O2S

    SMILES
    CC1(C(=O)CCS1)OC

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 59.83%
    Meaty 58.49%
    Roasted 52.47%
    Onion 37.37%
    Fruity 35.38%
    Nutty 34.59%
    Savory 34.13%
    Burnt 33.91%
    Tropical 33.12%
    Vegetable 32.04%

     

    Flavor
    Nutty 55.46%
    Fruity 53.31%
    Green 50.53%
    Vegetable 48.23%
    Potato 44.13%
    Earthy 39.79%
    Meaty 37.42%
    Onion 36.1%
    Roasted 34.83%
    Caramel 34.24%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.6

    pKa est.
    6.53 (neutral)

    Molecular weight
    146.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    209°C

    Flash point

    • 75.51 ˚C est.

  • Synonyms

    • 2-methoxy-2-methylthiolan-3-one
    • Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone
    • 129314-86-9
    • RefChem:133694
    • 2-methoxy-2-methyl-4,5-dihydro-3(2H)-thiophenone
    • FCDCVDDFZHJGKZ-UHFFFAOYSA-N
    • DTXSID301259556
    • 129314-86-9

  • Applications

    Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone (CAS 129314-86-9) is primarily used as an intermediate in organic synthesis to construct sulfur-containing heterocycles. In industrial contexts it may serve as a precursor for pharmaceutical and agrochemical development; it can act as a building block for fragrance chemistry as an odor-active intermediate; it is employed as a starting material for specialty chemicals and sulfur-containing materials such as thiophene-based polymers; and it is used in process development and scale-up workflows where such a thiophene ketone is required. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 563.68
    methanol 982.47
    isopropanol 352.07
    water 128.08
    ethyl acetate 388.52
    n-propanol 397.38
    acetone 542.45
    n-butanol 348.96
    acetonitrile 569.47
    DMF 1048.41
    toluene 229.33
    isobutanol 278.07
    1,4-dioxane 951.04
    methyl acetate 435.2
    THF 798.3
    2-butanone 359.05
    n-pentanol 255.04
    sec-butanol 288.35
    n-hexane 17.33
    ethylene glycol 322.49
    NMP 661.43
    cyclohexane 43.72
    DMSO 768.13
    n-butyl acetate 180.67
    n-octanol 126.04
    chloroform 1717.27
    n-propyl acetate 237.56
    acetic acid 977.97
    dichloromethane 1382.38
    cyclohexanone 534.38
    propylene glycol 223.34
    isopropyl acetate 269.08
    DMAc 677.19
    2-ethoxyethanol 748.55
    isopentanol 293.58
    n-heptane 20.56
    ethyl formate 409.34
    1,2-dichloroethane 623.8
    n-hexanol 182.95
    2-methoxyethanol 1088.79
    isobutyl acetate 146.31
    tetrachloromethane 377.0
    n-pentyl acetate 173.36
    transcutol 1272.07
    n-heptanol 136.93
    ethylbenzene 126.05
    MIBK 245.05
    2-propoxyethanol 462.58
    tert-butanol 412.15
    MTBE 287.24
    2-butoxyethanol 333.94
    propionic acid 405.12
    o-xylene 184.42
    formic acid 1087.06
    diethyl ether 326.68
    m-xylene 180.29
    p-xylene 198.81
    chlorobenzene 411.63
    dimethyl carbonate 235.05
    n-octane 11.59
    formamide 1373.09
    cyclopentanone 637.52
    2-pentanone 312.64
    anisole 435.52
    cyclopentyl methyl ether 364.94
    gamma-butyrolactone 856.29
    1-methoxy-2-propanol 638.95
    pyridine 691.71
    3-pentanone 238.09
    furfural 1096.08
    n-dodecane 11.4
    diethylene glycol 510.73
    diisopropyl ether 122.09
    tert-amyl alcohol 327.7
    acetylacetone 516.12
    n-hexadecane 13.11
    acetophenone 386.24
    methyl propionate 318.23
    isopentyl acetate 174.87
    trichloroethylene 1575.06
    n-nonanol 118.53
    cyclohexanol 304.1
    benzyl alcohol 366.32
    2-ethylhexanol 115.59
    isooctanol 117.22
    dipropyl ether 125.2
    1,2-dichlorobenzene 460.57
    ethyl lactate 165.75
    propylene carbonate 452.13
    n-methylformamide 808.04
    2-pentanol 232.32
    n-pentane 28.11
    1-propoxy-2-propanol 269.94
    1-methoxy-2-propyl acetate 277.33
    2-(2-methoxypropoxy) propanol 295.06
    mesitylene 121.13
    ε-caprolactone 504.24
    p-cymene 89.24
    epichlorohydrin 985.72
    1,1,1-trichloroethane 739.87
    2-aminoethanol 468.28
    morpholine-4-carbaldehyde 1135.08
    sulfolane 814.6
    2,2,4-trimethylpentane 22.52
    2-methyltetrahydrofuran 492.1
    n-hexyl acetate 217.74
    isooctane 18.91
    2-(2-butoxyethoxy)ethanol 411.48
    sec-butyl acetate 166.14
    tert-butyl acetate 319.95
    decalin 30.23
    glycerin 441.48
    diglyme 886.18
    acrylic acid 471.31
    isopropyl myristate 99.5
    n-butyric acid 483.45
    acetyl acetate 371.21
    di(2-ethylhexyl) phthalate 102.76
    ethyl propionate 202.44
    nitromethane 1671.65
    1,2-diethoxyethane 340.41
    benzonitrile 466.86
    trioctyl phosphate 70.24
    1-bromopropane 249.25
    gamma-valerolactone 1068.5
    n-decanol 83.26
    triethyl phosphate 125.35
    4-methyl-2-pentanol 145.61
    propionitrile 362.66
    vinylene carbonate 538.89
    1,1,2-trichlorotrifluoroethane 827.44
    DMS 233.79
    cumene 102.92
    2-octanol 95.79
    2-hexanone 216.79
    octyl acetate 117.66
    limonene 114.9
    1,2-dimethoxyethane 840.87
    ethyl orthosilicate 129.11
    tributyl phosphate 92.37
    diacetone alcohol 361.85
    N,N-dimethylaniline 286.1
    acrylonitrile 565.5
    aniline 378.23
    1,3-propanediol 585.82
    bromobenzene 400.17
    dibromomethane 704.79
    1,1,2,2-tetrachloroethane 973.61
    2-methyl-cyclohexyl acetate 172.1
    tetrabutyl urea 120.38
    diisobutyl methanol 87.75
    2-phenylethanol 261.3
    styrene 183.05
    dioctyl adipate 149.53
    dimethyl sulfate 382.71
    ethyl butyrate 180.52
    methyl lactate 246.69
    butyl lactate 148.38
    diethyl carbonate 147.82
    propanediol butyl ether 273.76
    triethyl orthoformate 158.57
    p-tert-butyltoluene 91.22
    methyl 4-tert-butylbenzoate 284.05
    morpholine 876.13
    tert-butylamine 259.61
    n-dodecanol 63.49
    dimethoxymethane 690.92
    ethylene carbonate 408.81
    cyrene 349.18
    2-ethoxyethyl acetate 287.98
    2-ethylhexyl acetate 140.03
    1,2,4-trichlorobenzene 521.08
    4-methylpyridine 617.71
    dibutyl ether 122.77
    2,6-dimethyl-4-heptanol 87.75
    DEF 425.36
    dimethyl isosorbide 477.43
    tetrachloroethylene 811.41
    eugenol 308.55
    triacetin 293.19
    span 80 219.27
    1,4-butanediol 279.63
    1,1-dichloroethane 625.24
    2-methyl-1-pentanol 223.77
    methyl formate 654.74
    2-methyl-1-butanol 259.6
    n-decane 19.23
    butyronitrile 340.12
    3,7-dimethyl-1-octanol 124.51
    1-chlorooctane 78.16
    1-chlorotetradecane 34.39
    n-nonane 16.58
    undecane 14.18
    tert-butylcyclohexane 29.46
    cyclooctane 17.94
    cyclopentanol 349.34
    tetrahydropyran 493.9
    tert-amyl methyl ether 237.87
    2,5,8-trioxanonane 592.35
    1-hexene 65.95
    2-isopropoxyethanol 448.68
    2,2,2-trifluoroethanol 656.82
    methyl butyrate 281.41

    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