(3E)-4-[(1S)-2,2-Dimethylcyclobutyl]-3-buten-2-one

Overview IFRA Request a quote

  • Identifiers

    CAS number
    51847-79-1

    Molecular formula
    C10H16O

    SMILES
    CC(=O)/C=C/[C@@H]1CCC1(C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 89.21%
    Floral 86.38%
    Sweet 72.99%
    Fruity 71.65%
    Violet 69.63%
    Berry 61.75%
    Orris 60.73%
    Powdery 56.97%
    Dry 44.92%
    Raspberry 44.11%

     

    Flavor
    Woody 77.91%
    Floral 77.33%
    Sweet 66.91%
    Violet 52.34%
    Fruity 52.18%
    Orris 52.08%
    Powdery 41.7%
    Tropical 41.54%
    Raspberry 37.86%
    Dry 37.56%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    8.06 (weak base)

    Molecular weight
    152.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    215°C

    Flash point

    • 70.21 ˚C est.

  • Synonyms

    • 51847-79-1
    • (3E)-4-[(1S)-2,2-Dimethylcyclobutyl]-3-buten-2-one
    • (3E)-4-((1S)-2,2-Dimethylcyclobutyl)-3-buten-2-one
    • RefChem:207980
    • (E)-4-[(1S)-2,2-dimethylcyclobutyl]but-3-en-2-one
    • (3E)-4-[(1S)-2,2-dimethylcyclobutyl]but-3-en-2-one
    • DTXSID401230086
    • DB-189826
    • (E)-4-[(s)-2,2-dimethylcyclobutyl ]-3-buten-2-one
    • 51847-79-1

  • Applications

    (3E)-4-[(1S)-2,2-Dimethylcyclobutyl]-3-buten-2-one, CAS 51847-79-1, is primarily used as a synthetic intermediate and may serve as an odorant or fragrance ingredient in perfumery and cosmetics; it may be evaluated as a flavor/aroma compound in food-related applications; it is commonly used as an intermediate in the synthesis of pharmaceutical and agrochemical substances; it can act as a building block for specialty polymers and as an additive in coatings and inks for industrial formulations; its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 432.68
    methanol 284.04
    isopropanol 436.35
    water 2.31
    ethyl acetate 413.96
    n-propanol 369.59
    acetone 403.42
    n-butanol 364.0
    acetonitrile 427.81
    DMF 413.73
    toluene 188.32
    isobutanol 286.52
    1,4-dioxane 739.74
    methyl acetate 395.24
    THF 865.75
    2-butanone 383.54
    n-pentanol 193.38
    sec-butanol 329.83
    n-hexane 50.69
    ethylene glycol 113.59
    NMP 329.28
    cyclohexane 91.95
    DMSO 298.9
    n-butyl acetate 330.77
    n-octanol 173.4
    chloroform 955.49
    n-propyl acetate 202.14
    acetic acid 273.28
    dichloromethane 712.28
    cyclohexanone 427.61
    propylene glycol 242.17
    isopropyl acetate 268.23
    DMAc 353.45
    2-ethoxyethanol 234.51
    isopentanol 312.1
    n-heptane 56.86
    ethyl formate 227.92
    1,2-dichloroethane 338.91
    n-hexanol 388.48
    2-methoxyethanol 473.26
    isobutyl acetate 155.99
    tetrachloromethane 153.86
    n-pentyl acetate 160.93
    transcutol 962.66
    n-heptanol 160.74
    ethylbenzene 125.81
    MIBK 213.92
    2-propoxyethanol 478.38
    tert-butanol 535.94
    MTBE 366.87
    2-butoxyethanol 246.07
    propionic acid 276.8
    o-xylene 137.23
    formic acid 95.69
    diethyl ether 305.16
    m-xylene 164.43
    p-xylene 172.08
    chlorobenzene 250.99
    dimethyl carbonate 152.87
    n-octane 22.27
    formamide 151.21
    cyclopentanone 479.63
    2-pentanone 312.3
    anisole 265.39
    cyclopentyl methyl ether 315.38
    gamma-butyrolactone 515.22
    1-methoxy-2-propanol 463.55
    pyridine 378.21
    3-pentanone 223.15
    furfural 418.38
    n-dodecane 22.6
    diethylene glycol 333.62
    diisopropyl ether 128.07
    tert-amyl alcohol 347.36
    acetylacetone 362.53
    n-hexadecane 25.04
    acetophenone 202.82
    methyl propionate 291.44
    isopentyl acetate 305.81
    trichloroethylene 655.78
    n-nonanol 154.75
    cyclohexanol 289.3
    benzyl alcohol 177.46
    2-ethylhexanol 211.22
    isooctanol 134.29
    dipropyl ether 221.19
    1,2-dichlorobenzene 236.2
    ethyl lactate 131.16
    propylene carbonate 353.08
    n-methylformamide 219.78
    2-pentanol 259.2
    n-pentane 57.76
    1-propoxy-2-propanol 396.26
    1-methoxy-2-propyl acetate 386.88
    2-(2-methoxypropoxy) propanol 298.43
    mesitylene 115.87
    ε-caprolactone 381.19
    p-cymene 117.68
    epichlorohydrin 541.73
    1,1,1-trichloroethane 450.57
    2-aminoethanol 232.32
    morpholine-4-carbaldehyde 455.1
    sulfolane 410.19
    2,2,4-trimethylpentane 38.62
    2-methyltetrahydrofuran 559.65
    n-hexyl acetate 283.53
    isooctane 37.86
    2-(2-butoxyethoxy)ethanol 384.73
    sec-butyl acetate 164.71
    tert-butyl acetate 292.99
    decalin 51.97
    glycerin 234.46
    diglyme 549.28
    acrylic acid 211.95
    isopropyl myristate 134.35
    n-butyric acid 374.88
    acetyl acetate 279.26
    di(2-ethylhexyl) phthalate 131.25
    ethyl propionate 203.45
    nitromethane 415.3
    1,2-diethoxyethane 315.56
    benzonitrile 261.35
    trioctyl phosphate 98.51
    1-bromopropane 273.75
    gamma-valerolactone 587.89
    n-decanol 121.01
    triethyl phosphate 118.49
    4-methyl-2-pentanol 184.02
    propionitrile 333.19
    vinylene carbonate 325.08
    1,1,2-trichlorotrifluoroethane 370.35
    DMS 237.33
    cumene 99.63
    2-octanol 112.5
    2-hexanone 198.94
    octyl acetate 169.62
    limonene 156.39
    1,2-dimethoxyethane 386.34
    ethyl orthosilicate 111.42
    tributyl phosphate 121.01
    diacetone alcohol 323.87
    N,N-dimethylaniline 168.69
    acrylonitrile 328.81
    aniline 240.72
    1,3-propanediol 310.47
    bromobenzene 263.17
    dibromomethane 477.78
    1,1,2,2-tetrachloroethane 520.86
    2-methyl-cyclohexyl acetate 214.64
    tetrabutyl urea 134.44
    diisobutyl methanol 139.27
    2-phenylethanol 248.05
    styrene 141.29
    dioctyl adipate 187.85
    dimethyl sulfate 176.64
    ethyl butyrate 232.77
    methyl lactate 194.68
    butyl lactate 166.03
    diethyl carbonate 183.59
    propanediol butyl ether 293.56
    triethyl orthoformate 166.49
    p-tert-butyltoluene 126.77
    methyl 4-tert-butylbenzoate 224.87
    morpholine 739.71
    tert-butylamine 367.59
    n-dodecanol 96.51
    dimethoxymethane 316.66
    ethylene carbonate 272.86
    cyrene 223.12
    2-ethoxyethyl acetate 250.95
    2-ethylhexyl acetate 229.5
    1,2,4-trichlorobenzene 278.85
    4-methylpyridine 374.07
    dibutyl ether 169.69
    2,6-dimethyl-4-heptanol 139.27
    DEF 256.53
    dimethyl isosorbide 459.61
    tetrachloroethylene 303.82
    eugenol 207.39
    triacetin 283.78
    span 80 287.89
    1,4-butanediol 104.7
    1,1-dichloroethane 460.18
    2-methyl-1-pentanol 175.55
    methyl formate 180.99
    2-methyl-1-butanol 256.12
    n-decane 33.46
    butyronitrile 355.01
    3,7-dimethyl-1-octanol 188.57
    1-chlorooctane 106.88
    1-chlorotetradecane 53.04
    n-nonane 30.75
    undecane 27.05
    tert-butylcyclohexane 51.48
    cyclooctane 36.74
    cyclopentanol 305.0
    tetrahydropyran 595.51
    tert-amyl methyl ether 245.12
    2,5,8-trioxanonane 416.92
    1-hexene 139.01
    2-isopropoxyethanol 200.16
    2,2,2-trifluoroethanol 117.64
    methyl butyrate 225.78

    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