1,1-Dimethoxyhex-3-yn-2-one

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  • Identifiers

    CAS number
    55947-18-7

    Molecular formula
    C8H12O3

    SMILES
    CCC#CC(=O)C(OC)OC

  • Odor profile

    Fragrance
    Sweet 71.25%
    Mint 49.08%
    Earthy 47.35%
    Camphoreous 40.47%
    Herbal 37.2%
    Warm 31.99%
    Woody 26.24%
    Spicy 26.23%
    Nutty 26.03%
    Green 26.01%

     

    Flavor
    Bitter 35.22%
    Fruity 25.6%
    Odorless 22.57%
    Cooked 20.26%
    Roasted 19.63%
    Taco 19.36%
    Bland 19.17%
    Acrid 18.3%
    Roasted peanuts 18.25%
    Bread crust 18.11%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    5.35 (weak acid)

    Molecular weight
    156.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    211°C

    Flash point

    • 72.23 ˚C est.

  • Synonyms

    • 1,1-Dimethoxyhex-3-yn-2-one
    • 55947-18-7
    • SCHEMBL11601036
    • 1,1-dimethoxy-3-hexyne-2-one
    • DTXSID50605024
    • DMFJXPJBNZIIKL-UHFFFAOYSA-N

  • Applications

    1,1-Dimethoxyhex-3-yn-2-one is primarily used as an organic synthesis intermediate, enabling the construction of enynone-type frameworks and acting as a masked carbonyl synthon due to its dimethoxy acetal functionality; it is commonly evaluated as a building block in pharmaceutical and specialty chemical research for preparing complex enynone derivatives, and as a precursor for functionalized substrates in advanced materials and polymer applications. In research and development settings, it may be used in protecting-group strategies and selective functionalization, and as a starting point for more elaborated molecules. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1271.05
    methanol 2433.22
    isopropanol 631.51
    water 38.03
    ethyl acetate 910.61
    n-propanol 792.25
    acetone 1351.28
    n-butanol 636.15
    acetonitrile 1295.3
    DMF 1732.99
    toluene 251.8
    isobutanol 491.79
    1,4-dioxane 1627.11
    methyl acetate 1102.42
    THF 1221.49
    2-butanone 675.44
    n-pentanol 419.49
    sec-butanol 498.14
    n-hexane 50.15
    ethylene glycol 937.56
    NMP 1360.84
    cyclohexane 247.74
    DMSO 1262.92
    n-butyl acetate 502.75
    n-octanol 208.98
    chloroform 3057.96
    n-propyl acetate 505.24
    acetic acid 3801.9
    dichloromethane 2802.88
    cyclohexanone 1182.98
    propylene glycol 499.21
    isopropyl acetate 402.17
    DMAc 968.33
    2-ethoxyethanol 941.55
    isopentanol 405.41
    n-heptane 64.09
    ethyl formate 1090.0
    1,2-dichloroethane 1521.33
    n-hexanol 377.25
    2-methoxyethanol 1908.33
    isobutyl acetate 245.64
    tetrachloromethane 671.08
    n-pentyl acetate 317.17
    transcutol 1196.92
    n-heptanol 211.1
    ethylbenzene 164.62
    MIBK 254.36
    2-propoxyethanol 725.96
    tert-butanol 726.96
    MTBE 437.63
    2-butoxyethanol 443.07
    propionic acid 1157.55
    o-xylene 189.69
    formic acid 2711.69
    diethyl ether 599.79
    m-xylene 166.53
    p-xylene 223.14
    chlorobenzene 693.97
    dimethyl carbonate 450.12
    n-octane 30.26
    formamide 2922.58
    cyclopentanone 1107.49
    2-pentanone 517.96
    anisole 401.83
    cyclopentyl methyl ether 533.42
    gamma-butyrolactone 1701.93
    1-methoxy-2-propanol 816.5
    pyridine 1382.57
    3-pentanone 413.52
    furfural 1846.41
    n-dodecane 23.74
    diethylene glycol 889.34
    diisopropyl ether 126.14
    tert-amyl alcohol 539.55
    acetylacetone 702.05
    n-hexadecane 27.52
    acetophenone 433.27
    methyl propionate 702.22
    isopentyl acetate 363.62
    trichloroethylene 3327.77
    n-nonanol 173.59
    cyclohexanol 763.27
    benzyl alcohol 465.79
    2-ethylhexanol 236.83
    isooctanol 159.39
    dipropyl ether 242.19
    1,2-dichlorobenzene 666.91
    ethyl lactate 321.11
    propylene carbonate 1099.29
    n-methylformamide 1689.44
    2-pentanol 340.48
    n-pentane 73.2
    1-propoxy-2-propanol 437.32
    1-methoxy-2-propyl acetate 381.4
    2-(2-methoxypropoxy) propanol 269.33
    mesitylene 115.79
    ε-caprolactone 1040.41
    p-cymene 134.6
    epichlorohydrin 1628.87
    1,1,1-trichloroethane 1509.54
    2-aminoethanol 941.16
    morpholine-4-carbaldehyde 1396.32
    sulfolane 1536.02
    2,2,4-trimethylpentane 41.13
    2-methyltetrahydrofuran 864.86
    n-hexyl acetate 414.52
    isooctane 25.74
    2-(2-butoxyethoxy)ethanol 425.85
    sec-butyl acetate 253.89
    tert-butyl acetate 377.3
    decalin 69.43
    glycerin 874.78
    diglyme 971.99
    acrylic acid 1461.1
    isopropyl myristate 138.24
    n-butyric acid 1331.23
    acetyl acetate 782.89
    di(2-ethylhexyl) phthalate 156.32
    ethyl propionate 428.09
    nitromethane 4120.58
    1,2-diethoxyethane 432.37
    benzonitrile 694.4
    trioctyl phosphate 126.2
    1-bromopropane 617.93
    gamma-valerolactone 1545.15
    n-decanol 126.39
    triethyl phosphate 194.19
    4-methyl-2-pentanol 150.51
    propionitrile 748.29
    vinylene carbonate 1228.69
    1,1,2-trichlorotrifluoroethane 1998.38
    DMS 401.38
    cumene 117.04
    2-octanol 139.56
    2-hexanone 337.85
    octyl acetate 198.21
    limonene 203.95
    1,2-dimethoxyethane 1172.51
    ethyl orthosilicate 184.47
    tributyl phosphate 152.7
    diacetone alcohol 446.97
    N,N-dimethylaniline 260.79
    acrylonitrile 1253.92
    aniline 527.17
    1,3-propanediol 1184.26
    bromobenzene 654.83
    dibromomethane 1572.99
    1,1,2,2-tetrachloroethane 2349.82
    2-methyl-cyclohexyl acetate 270.52
    tetrabutyl urea 202.57
    diisobutyl methanol 131.74
    2-phenylethanol 378.85
    styrene 248.07
    dioctyl adipate 224.98
    dimethyl sulfate 577.84
    ethyl butyrate 385.43
    methyl lactate 456.23
    butyl lactate 265.85
    diethyl carbonate 321.48
    propanediol butyl ether 364.9
    triethyl orthoformate 271.41
    p-tert-butyltoluene 121.5
    methyl 4-tert-butylbenzoate 308.64
    morpholine 1768.56
    tert-butylamine 416.99
    n-dodecanol 97.16
    dimethoxymethane 923.23
    ethylene carbonate 1015.66
    cyrene 362.81
    2-ethoxyethyl acetate 403.6
    2-ethylhexyl acetate 293.04
    1,2,4-trichlorobenzene 727.65
    4-methylpyridine 904.96
    dibutyl ether 202.15
    2,6-dimethyl-4-heptanol 131.74
    DEF 802.73
    dimethyl isosorbide 492.84
    tetrachloroethylene 2062.48
    eugenol 341.29
    triacetin 379.89
    span 80 271.87
    1,4-butanediol 480.42
    1,1-dichloroethane 1308.41
    2-methyl-1-pentanol 316.38
    methyl formate 1565.73
    2-methyl-1-butanol 410.31
    n-decane 39.1
    butyronitrile 731.46
    3,7-dimethyl-1-octanol 176.88
    1-chlorooctane 156.86
    1-chlorotetradecane 64.14
    n-nonane 40.08
    undecane 29.15
    tert-butylcyclohexane 50.96
    cyclooctane 61.95
    cyclopentanol 741.34
    tetrahydropyran 1106.02
    tert-amyl methyl ether 309.68
    2,5,8-trioxanonane 535.64
    1-hexene 150.81
    2-isopropoxyethanol 487.23
    2,2,2-trifluoroethanol 1567.92
    methyl butyrate 639.4

    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