6-Octen-3-one, 4,7-dimethyl-

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  • Identifiers

    CAS number
    2550-11-0

    Molecular formula
    C10H18O

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fruity 76.77%
    Citrus 59.88%
    Herbal 56.22%
    Fresh 54.0%
    Floral 50.92%
    Sweet 41.34%
    Rose 39.01%
    Green 37.05%
    Grapefruit 31.33%
    Lemon 30.16%

    Scent© AI

  • Properties

    XLogP3-AA
    2.9

    Molecular weight
    154.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    195°C

    Flash point est.
    66.47 ˚C

  • Synonyms

    • 2550-11-0
    • 2,5-Dimethyl-2-octen-6-one
    • 4,7-Dimethyloct-6-en-3-one
    • 6-Octen-3-one,4,7-dimethyl-
    • 4,7-Dimethyl-6-octen-3-one
    • 6-Octen-3-one, 4,7-dimethyl-
    • EINECS 219-845-3
    • 2-Octen-6-one, 2,5-dimethyl
    • DTXSID20862985
    • grapefruit octenone
    • MFCD00077972
    • SCHEMBL445648
    • DTXCID60811674
    • AKOS012856914
    • NS00012322
    • 219-845-3

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2679.84
    methanol 1958.39
    isopropanol 3193.56
    water 2.85
    ethyl acetate 2499.75
    n-propanol 2394.52
    acetone 2616.04
    n-butanol 2823.52
    acetonitrile 2589.39
    DMF 1796.95
    toluene 1409.77
    isobutanol 2319.61
    1,4-dioxane 3281.15
    methyl acetate 1842.84
    THF 3493.07
    2-butanone 2419.69
    n-pentanol 1847.56
    sec-butanol 3196.15
    n-hexane 1432.4
    ethylene glycol 228.57
    NMP 1790.76
    cyclohexane 1359.04
    DMSO 1054.1
    n-butyl acetate 2353.19
    n-octanol 1266.51
    chloroform 6681.41
    n-propyl acetate 1442.35
    acetic acid 1629.29
    dichloromethane 4467.12
    cyclohexanone 3229.27
    propylene glycol 503.25
    isopropyl acetate 1726.13
    DMAc 1762.64
    2-ethoxyethanol 1408.94
    isopentanol 2903.48
    n-heptane 610.34
    ethyl formate 1237.22
    1,2-dichloroethane 2388.51
    n-hexanol 2513.04
    2-methoxyethanol 1866.81
    isobutyl acetate 956.62
    tetrachloromethane 1719.69
    n-pentyl acetate 1431.36
    transcutol 4076.37
    n-heptanol 1200.59
    ethylbenzene 1014.77
    MIBK 1377.07
    2-propoxyethanol 2019.93
    tert-butanol 4150.09
    MTBE 3946.34
    2-butoxyethanol 1426.5
    propionic acid 1408.77
    o-xylene 990.2
    formic acid 331.42
    diethyl ether 2964.34
    m-xylene 990.91
    p-xylene 1360.61
    chlorobenzene 1665.92
    dimethyl carbonate 360.3
    n-octane 247.47
    formamide 444.26
    cyclopentanone 2604.43
    2-pentanone 2134.87
    anisole 1309.06
    cyclopentyl methyl ether 2062.71
    gamma-butyrolactone 2309.87
    1-methoxy-2-propanol 1613.11
    pyridine 2584.43
    3-pentanone 1454.93
    furfural 1960.47
    n-dodecane 142.32
    diethylene glycol 919.69
    diisopropyl ether 1039.81
    tert-amyl alcohol 3602.11
    acetylacetone 1572.11
    n-hexadecane 162.75
    acetophenone 1067.76
    methyl propionate 1170.17
    isopentyl acetate 2116.34
    trichloroethylene 4671.2
    n-nonanol 1039.58
    cyclohexanol 2604.67
    benzyl alcohol 1022.75
    2-ethylhexanol 1645.54
    isooctanol 997.41
    dipropyl ether 1556.05
    1,2-dichlorobenzene 1366.45
    ethyl lactate 469.36
    propylene carbonate 1547.77
    n-methylformamide 815.22
    2-pentanol 2462.01
    n-pentane 972.09
    1-propoxy-2-propanol 1697.13
    1-methoxy-2-propyl acetate 1304.92
    2-(2-methoxypropoxy) propanol 1017.77
    mesitylene 667.38
    ε-caprolactone 2730.23
    p-cymene 623.06
    epichlorohydrin 2745.5
    1,1,1-trichloroethane 3869.12
    2-aminoethanol 704.95
    morpholine-4-carbaldehyde 1999.84
    sulfolane 1821.38
    2,2,4-trimethylpentane 419.93
    2-methyltetrahydrofuran 3880.97
    n-hexyl acetate 2054.44
    isooctane 318.83
    2-(2-butoxyethoxy)ethanol 1415.66
    sec-butyl acetate 1206.18
    tert-butyl acetate 1653.77
    decalin 508.98
    glycerin 496.72
    diglyme 2388.95
    acrylic acid 930.84
    isopropyl myristate 635.59
    n-butyric acid 2693.2
    acetyl acetate 1204.8
    di(2-ethylhexyl) phthalate 503.98
    ethyl propionate 1145.2
    nitromethane 1884.49
    1,2-diethoxyethane 1971.56
    benzonitrile 1673.47
    trioctyl phosphate 377.14
    1-bromopropane 2533.04
    gamma-valerolactone 2865.08
    n-decanol 676.4
    triethyl phosphate 475.04
    4-methyl-2-pentanol 1279.63
    propionitrile 2191.48
    vinylene carbonate 1348.38
    1,1,2-trichlorotrifluoroethane 1674.13
    DMS 843.76
    cumene 684.1
    2-octanol 1003.97
    2-hexanone 1689.14
    octyl acetate 766.62
    limonene 1012.2
    1,2-dimethoxyethane 2526.27
    ethyl orthosilicate 548.11
    tributyl phosphate 492.98
    diacetone alcohol 1415.79
    N,N-dimethylaniline 886.61
    acrylonitrile 1796.38
    aniline 1486.16
    1,3-propanediol 1225.05
    bromobenzene 1822.78
    dibromomethane 3471.58
    1,1,2,2-tetrachloroethane 3993.17
    2-methyl-cyclohexyl acetate 999.01
    tetrabutyl urea 551.25
    diisobutyl methanol 825.5
    2-phenylethanol 1146.71
    styrene 1134.88
    dioctyl adipate 737.28
    dimethyl sulfate 498.82
    ethyl butyrate 1386.93
    methyl lactate 464.3
    butyl lactate 852.01
    diethyl carbonate 798.06
    propanediol butyl ether 1140.47
    triethyl orthoformate 909.91
    p-tert-butyltoluene 606.28
    methyl 4-tert-butylbenzoate 907.64
    morpholine 3724.23
    tert-butylamine 3393.5
    n-dodecanol 480.82
    dimethoxymethane 1020.96
    ethylene carbonate 1227.19
    cyrene 731.43
    2-ethoxyethyl acetate 1356.3
    2-ethylhexyl acetate 1636.75
    1,2,4-trichlorobenzene 1556.5
    4-methylpyridine 3109.26
    dibutyl ether 1593.69
    2,6-dimethyl-4-heptanol 825.5
    DEF 1994.53
    dimethyl isosorbide 1363.57
    tetrachloroethylene 2840.4
    eugenol 814.42
    triacetin 1123.65
    span 80 1030.79
    1,4-butanediol 505.81
    1,1-dichloroethane 3947.28
    2-methyl-1-pentanol 1892.93
    methyl formate 588.01
    2-methyl-1-butanol 2670.45
    n-decane 282.23
    butyronitrile 2943.47
    3,7-dimethyl-1-octanol 1147.73
    1-chlorooctane 929.01
    1-chlorotetradecane 316.54
    n-nonane 310.89
    undecane 191.56
    tert-butylcyclohexane 508.05
    cyclooctane 385.03
    cyclopentanol 2068.98
    tetrahydropyran 4090.37
    tert-amyl methyl ether 2478.54
    2,5,8-trioxanonane 1314.8
    1-hexene 2691.45
    2-isopropoxyethanol 1212.22
    2,2,2-trifluoroethanol 461.57
    methyl butyrate 1624.73

    Scent© AI

1 4

IFRA standard 51

Recommendation
Restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 0.18 % Category 7A
Rinse-off products applied to the hair with some hand contact
 0.55 %
Category 2
Products applied to the axillae
 0.1 % Category 7B
Leave-on products applied to the hair with some hand contact
 0.55 %
Category 3
Products applied to the face/body using fingertips
 0.37 % Category 8
Products with significant anogenital exposure
 0.12 %
Category 4
Products related to fine fragrance
 1.9 % Category 9
Products with body and hand exposure, primarily rinse off
 1.5 %
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 0.48 % Category 10A
Household care products with mostly hand contact
 0.73 %
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 0.37 % Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 2.4 %
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 0.48 % Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 0.12 %
Category 5D
Baby Creams, baby Oils and baby talc
 0.12 % Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 0.12 %
Category 6
Products with oral and lip exposure
 0.18 % Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction