3-Methylbut-1-en-1-one

Overview IFRA Request a quote

  • Identifiers

    CAS number
    69009-29-6

    Molecular formula
    C5H8O

    SMILES
    CC(C)C=C=O

    Safety labels

  • Odor profile

    Fragrance
    Green 76.84%
    Pungent 69.24%
    Fruity 66.81%
    Ethereal 50.15%
    Aldehydic 43.98%
    Fresh 42.07%
    Sharp 41.73%
    Cocoa 36.45%
    Spicy 31.44%
    Herbal 31.25%

     

    Flavor
    Pungent 45.64%
    Green 44.97%
    Fruity 29.34%
    Ethereal 28.19%
    Nutty 25.97%
    Sharp 25.65%
    Mustard 24.84%
    Fatty 24.14%
    Spicy 23.29%
    Sweet 21.48%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    7.85 (neutral)

    Molecular weight
    84.12 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    57°C

    Flash point

    • -3.39 ˚C est.

  • Synonyms

    • 3-Methylbut-1-en-1-one
    • 69009-29-6
    • DTXSID40596073
    • RefChem:281059
    • DTXCID30211586
    • 3-methylbut-1-en-1-al
    • SCHEMBL295496
    • SCHEMBL4834424
    • SCHEMBL11664578
    • SCHEMBL16671587
    • SCHEMBL17556608
    • 69009-29-6

  • Applications

    3-Methylbut-1-en-1-one (CAS 69009-29-6) is principally used as an intermediate in organic synthesis and as a precursor for fragrance and specialty chemicals; in perfumery and cosmetics it serves as a fragrance ingredient or synthesis building block for aroma compounds; in household products it may function as an odorant or supporting intermediate; in industrial manufacturing it acts as a chemical intermediate for formulation and downstream chemical production; in polymers and plastics it can be employed as a reactive intermediate or precursor for specialty monomers; in coatings and inks it can be used as an intermediate or additive linked to fragrance release or chemical functionality.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 167.27
    methanol 187.61
    isopropanol 140.79
    water 4.34
    ethyl acetate 155.57
    n-propanol 143.5
    acetone 263.0
    n-butanol 126.94
    acetonitrile 159.2
    DMF 251.54
    toluene 34.38
    isobutanol 105.18
    1,4-dioxane 243.68
    methyl acetate 169.09
    THF 448.06
    2-butanone 174.01
    n-pentanol 71.45
    sec-butanol 126.63
    n-hexane 49.58
    ethylene glycol 92.09
    NMP 448.62
    cyclohexane 63.95
    DMSO 241.35
    n-butyl acetate 185.19
    n-octanol 129.7
    chloroform 402.86
    n-propyl acetate 99.46
    acetic acid 591.02
    dichloromethane 245.95
    cyclohexanone 320.36
    propylene glycol 132.02
    isopropyl acetate 92.26
    DMAc 173.15
    2-ethoxyethanol 93.64
    isopentanol 91.17
    n-heptane 49.23
    ethyl formate 100.41
    1,2-dichloroethane 156.67
    n-hexanol 212.93
    2-methoxyethanol 194.35
    isobutyl acetate 68.34
    tetrachloromethane 69.4
    n-pentyl acetate 102.69
    transcutol 488.01
    n-heptanol 103.34
    ethylbenzene 36.14
    MIBK 85.58
    2-propoxyethanol 246.53
    tert-butanol 192.44
    MTBE 96.8
    2-butoxyethanol 140.74
    propionic acid 297.57
    o-xylene 39.11
    formic acid 143.09
    diethyl ether 89.59
    m-xylene 37.76
    p-xylene 49.11
    chlorobenzene 109.13
    dimethyl carbonate 66.4
    n-octane 19.53
    formamide 115.33
    cyclopentanone 426.49
    2-pentanone 142.21
    anisole 85.31
    cyclopentyl methyl ether 184.42
    gamma-butyrolactone 521.3
    1-methoxy-2-propanol 186.46
    pyridine 173.06
    3-pentanone 110.69
    furfural 329.23
    n-dodecane 17.82
    diethylene glycol 191.01
    diisopropyl ether 41.11
    tert-amyl alcohol 155.73
    acetylacetone 179.07
    n-hexadecane 19.18
    acetophenone 99.49
    methyl propionate 133.91
    isopentyl acetate 170.05
    trichloroethylene 366.5
    n-nonanol 113.56
    cyclohexanol 175.2
    benzyl alcohol 77.55
    2-ethylhexanol 139.76
    isooctanol 87.4
    dipropyl ether 117.7
    1,2-dichlorobenzene 130.5
    ethyl lactate 87.23
    propylene carbonate 298.09
    n-methylformamide 148.69
    2-pentanol 100.36
    n-pentane 30.87
    1-propoxy-2-propanol 229.58
    1-methoxy-2-propyl acetate 174.95
    2-(2-methoxypropoxy) propanol 204.09
    mesitylene 33.37
    ε-caprolactone 285.55
    p-cymene 58.27
    epichlorohydrin 292.44
    1,1,1-trichloroethane 228.87
    2-aminoethanol 132.49
    morpholine-4-carbaldehyde 283.25
    sulfolane 621.38
    2,2,4-trimethylpentane 20.98
    2-methyltetrahydrofuran 298.75
    n-hexyl acetate 209.01
    isooctane 18.09
    2-(2-butoxyethoxy)ethanol 252.71
    sec-butyl acetate 67.19
    tert-butyl acetate 122.07
    decalin 32.13
    glycerin 166.0
    diglyme 295.13
    acrylic acid 309.05
    isopropyl myristate 98.56
    n-butyric acid 294.68
    acetyl acetate 130.23
    di(2-ethylhexyl) phthalate 95.65
    ethyl propionate 97.53
    nitromethane 460.64
    1,2-diethoxyethane 123.15
    benzonitrile 115.6
    trioctyl phosphate 83.45
    1-bromopropane 98.39
    gamma-valerolactone 388.94
    n-decanol 92.17
    triethyl phosphate 72.47
    4-methyl-2-pentanol 66.4
    propionitrile 116.74
    vinylene carbonate 229.52
    1,1,2-trichlorotrifluoroethane 297.02
    DMS 145.37
    cumene 38.04
    2-octanol 79.75
    2-hexanone 104.88
    octyl acetate 130.58
    limonene 91.58
    1,2-dimethoxyethane 141.45
    ethyl orthosilicate 67.29
    tributyl phosphate 99.18
    diacetone alcohol 184.48
    N,N-dimethylaniline 65.68
    acrylonitrile 151.73
    aniline 82.12
    1,3-propanediol 148.09
    bromobenzene 94.64
    dibromomethane 182.86
    1,1,2,2-tetrachloroethane 327.46
    2-methyl-cyclohexyl acetate 139.04
    tetrabutyl urea 119.2
    diisobutyl methanol 88.55
    2-phenylethanol 127.13
    styrene 42.78
    dioctyl adipate 142.64
    dimethyl sulfate 119.26
    ethyl butyrate 122.54
    methyl lactate 121.53
    butyl lactate 124.89
    diethyl carbonate 95.41
    propanediol butyl ether 194.0
    triethyl orthoformate 91.58
    p-tert-butyltoluene 60.13
    methyl 4-tert-butylbenzoate 165.82
    morpholine 271.09
    tert-butylamine 130.92
    n-dodecanol 76.41
    dimethoxymethane 122.95
    ethylene carbonate 168.53
    cyrene 153.22
    2-ethoxyethyl acetate 114.01
    2-ethylhexyl acetate 127.45
    1,2,4-trichlorobenzene 169.14
    4-methylpyridine 129.89
    dibutyl ether 105.87
    2,6-dimethyl-4-heptanol 88.55
    DEF 137.25
    dimethyl isosorbide 300.3
    tetrachloroethylene 205.63
    eugenol 164.88
    triacetin 193.17
    span 80 230.69
    1,4-butanediol 60.89
    1,1-dichloroethane 184.75
    2-methyl-1-pentanol 65.13
    methyl formate 125.13
    2-methyl-1-butanol 91.54
    n-decane 25.6
    butyronitrile 112.5
    3,7-dimethyl-1-octanol 125.73
    1-chlorooctane 87.88
    1-chlorotetradecane 42.73
    n-nonane 26.82
    undecane 20.89
    tert-butylcyclohexane 33.16
    cyclooctane 21.11
    cyclopentanol 242.98
    tetrahydropyran 243.29
    tert-amyl methyl ether 82.44
    2,5,8-trioxanonane 260.08
    1-hexene 85.21
    2-isopropoxyethanol 76.92
    2,2,2-trifluoroethanol 181.27
    methyl butyrate 121.45

    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