Leptospermone

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  • Identifiers

    CAS number
    567-75-9

    Molecular formula
    C15H22O4

    SMILES
    CC(C)CC(=O)C1C(=O)C(C(=O)C(C1=O)(C)C)(C)C

    Retention indicies (RI)

    • Carbowax: 2099.5

  • Odor profile

    Fruity 43.76%
    Caramellic 38.48%
    Mint 38.24%
    Herbal 33.41%
    Tobacco 31.98%
    Woody 29.69%
    Sweet 28.88%
    Burnt 28.63%
    Camphoreous 27.0%
    Ketonic 24.84%

    Scent© AI

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    6.34 (neutral)

    Molecular weight
    266.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    417°C

    Flash point est.
    138.69 ˚C

  • Synonyms

    • Leptospermone
    • 567-75-9
    • 2,2,4,4-tetramethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione
    • UNII-2F8XBE046L
    • 2F8XBE046L
    • 1,3,5-Cyclohexanetrione, 6-isovaleryl-2,2,4,4-tetramethyl-
    • (+/-)-LEPTOSPERMONE
    • CHEMBL4090482
    • DTXSID80205258
    • LEPTOSPERMONE, (+/-)-
    • 2,2,4,4-tetramethyl-6-(3-methylbutanoyl)-1,3,5-cyclohexanetrione
    • 2,2,4,4-tetramethyl-6-(3-methyl-1-oxobutyl)-1,3,5-cyclohexanetrione
    • 1,3,5-Cyclohexanetrione, 2,2,4,4-tetramethyl-6-(3-methyl-1-oxobutyl)-
    • LEPTOSPERMONE [INCI]
    • SCHEMBL1573209
    • DTXCID80127749
    • BDBM50264348
    • AKOS040752492
    • AT44531
    • DB-148618
    • HY-114991
    • CS-0064741
    • NS00126863
    • Q6528372

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 321.01
    methanol 301.47
    isopropanol 397.41
    water 3.0
    ethyl acetate 789.65
    n-propanol 376.61
    acetone 868.32
    n-butanol 390.8
    acetonitrile 597.08
    DMF 1705.12
    toluene 833.54
    isobutanol 385.77
    1,4-dioxane 1343.49
    methyl acetate 775.25
    THF 2677.78
    2-butanone 739.43
    n-pentanol 247.03
    sec-butanol 425.89
    n-hexane 124.28
    ethylene glycol 99.11
    NMP 2213.33
    cyclohexane 266.99
    DMSO 734.23
    n-butyl acetate 505.57
    n-octanol 160.87
    chloroform 2080.36
    n-propyl acetate 386.48
    acetic acid 661.62
    dichloromethane 1369.43
    cyclohexanone 1468.24
    propylene glycol 140.31
    isopropyl acetate 679.39
    DMAc 1495.09
    2-ethoxyethanol 348.84
    isopentanol 398.49
    n-heptane 56.4
    ethyl formate 501.05
    1,2-dichloroethane 1077.8
    n-hexanol 395.46
    2-methoxyethanol 693.22
    isobutyl acetate 309.24
    tetrachloromethane 503.72
    n-pentyl acetate 334.56
    transcutol 468.74
    n-heptanol 177.02
    ethylbenzene 368.18
    MIBK 562.88
    2-propoxyethanol 623.67
    tert-butanol 538.93
    MTBE 561.24
    2-butoxyethanol 323.65
    propionic acid 483.92
    o-xylene 468.91
    formic acid 277.79
    diethyl ether 551.93
    m-xylene 542.14
    p-xylene 476.38
    chlorobenzene 760.29
    dimethyl carbonate 524.13
    n-octane 27.19
    formamide 449.29
    cyclopentanone 1865.65
    2-pentanone 755.48
    anisole 503.47
    cyclopentyl methyl ether 1238.4
    gamma-butyrolactone 2059.78
    1-methoxy-2-propanol 638.44
    pyridine 1120.7
    3-pentanone 637.17
    furfural 1402.42
    n-dodecane 17.06
    diethylene glycol 388.27
    diisopropyl ether 263.48
    tert-amyl alcohol 485.63
    acetylacetone 949.36
    n-hexadecane 20.75
    acetophenone 518.67
    methyl propionate 741.18
    isopentyl acetate 502.71
    trichloroethylene 2053.5
    n-nonanol 149.61
    cyclohexanol 769.07
    benzyl alcohol 386.13
    2-ethylhexanol 239.31
    isooctanol 148.4
    dipropyl ether 249.94
    1,2-dichlorobenzene 680.35
    ethyl lactate 215.28
    propylene carbonate 1195.76
    n-methylformamide 716.32
    2-pentanol 340.69
    n-pentane 112.1
    1-propoxy-2-propanol 382.42
    1-methoxy-2-propyl acetate 588.14
    2-(2-methoxypropoxy) propanol 242.42
    mesitylene 335.87
    ε-caprolactone 1300.58
    p-cymene 170.99
    epichlorohydrin 1862.07
    1,1,1-trichloroethane 1415.24
    2-aminoethanol 195.82
    morpholine-4-carbaldehyde 1534.07
    sulfolane 1936.25
    2,2,4-trimethylpentane 64.85
    2-methyltetrahydrofuran 1693.68
    n-hexyl acetate 458.99
    isooctane 47.67
    2-(2-butoxyethoxy)ethanol 299.13
    sec-butyl acetate 371.03
    tert-butyl acetate 689.11
    decalin 127.97
    glycerin 234.04
    diglyme 638.67
    acrylic acid 459.63
    isopropyl myristate 150.47
    n-butyric acid 669.51
    acetyl acetate 674.66
    di(2-ethylhexyl) phthalate 158.64
    ethyl propionate 467.47
    nitromethane 1203.07
    1,2-diethoxyethane 287.3
    benzonitrile 541.21
    trioctyl phosphate 118.66
    1-bromopropane 667.74
    gamma-valerolactone 1917.57
    n-decanol 102.81
    triethyl phosphate 194.62
    4-methyl-2-pentanol 230.99
    propionitrile 554.46
    vinylene carbonate 927.51
    1,1,2-trichlorotrifluoroethane 1012.53
    DMS 477.05
    cumene 226.17
    2-octanol 135.43
    2-hexanone 402.22
    octyl acetate 197.64
    limonene 253.11
    1,2-dimethoxyethane 726.91
    ethyl orthosilicate 184.89
    tributyl phosphate 145.51
    diacetone alcohol 612.35
    N,N-dimethylaniline 410.96
    acrylonitrile 625.36
    aniline 688.12
    1,3-propanediol 340.91
    bromobenzene 800.51
    dibromomethane 991.35
    1,1,2,2-tetrachloroethane 1875.34
    2-methyl-cyclohexyl acetate 343.83
    tetrabutyl urea 194.07
    diisobutyl methanol 132.81
    2-phenylethanol 430.43
    styrene 388.05
    dioctyl adipate 190.93
    dimethyl sulfate 794.91
    ethyl butyrate 339.57
    methyl lactate 386.92
    butyl lactate 239.15
    diethyl carbonate 242.12
    propanediol butyl ether 206.32
    triethyl orthoformate 246.69
    p-tert-butyltoluene 177.61
    methyl 4-tert-butylbenzoate 401.78
    morpholine 1465.97
    tert-butylamine 346.38
    n-dodecanol 73.56
    dimethoxymethane 919.03
    ethylene carbonate 847.41
    cyrene 418.6
    2-ethoxyethyl acetate 386.59
    2-ethylhexyl acetate 421.89
    1,2,4-trichlorobenzene 812.86
    4-methylpyridine 1354.3
    dibutyl ether 179.17
    2,6-dimethyl-4-heptanol 132.81
    DEF 958.58
    dimethyl isosorbide 640.54
    tetrachloroethylene 1229.96
    eugenol 301.79
    triacetin 335.7
    span 80 232.39
    1,4-butanediol 136.52
    1,1-dichloroethane 1169.64
    2-methyl-1-pentanol 271.99
    methyl formate 652.64
    2-methyl-1-butanol 403.05
    n-decane 34.02
    butyronitrile 567.5
    3,7-dimethyl-1-octanol 163.82
    1-chlorooctane 154.94
    1-chlorotetradecane 57.26
    n-nonane 33.23
    undecane 22.86
    tert-butylcyclohexane 96.22
    cyclooctane 97.31
    cyclopentanol 879.79
    tetrahydropyran 1329.05
    tert-amyl methyl ether 508.78
    2,5,8-trioxanonane 364.72
    1-hexene 270.38
    2-isopropoxyethanol 280.64
    2,2,2-trifluoroethanol 468.04
    methyl butyrate 560.39

    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

Botanical

Name CAS Botanical Proportion
Manuka (New Zealand) 2 Leptospermum scoparium J.R. et G. Forst., fam. Myrtaceae 17.0%
Manuka (New Zealand) 1 Leptospermum scoparium J.R. et F. Forst., fam. Myrtaceae 15.54%
Kanuka (New Zealand) 1 Kunzea ericoides (A. Rich.) J. Thompson, fam. Myrtaceae 0.4%
Manuka (New Zealand) 3 Leptospermum scoparium J.R. et G. Forst., fam. Myrtaceae 10.8%
Corymbia maculata (Cuba) Corymbia maculata (Hook.) K.D. Hill & L.A.S. Johnson, fam. Myrtaceae 1.4%
Manuka (New Zealand) Leptospermum scoparium 14.84%