2,4-Heptanedione, 6-methyl-

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  • Identifiers

    CAS number
    3002-23-1

    Molecular formula
    C8H14O2

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

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fruity 87.84%
    Sweet 61.62%
    Caramellic 49.35%
    Herbal 47.03%
    Ketonic 46.81%
    Green 42.09%
    Cheesy 38.51%
    Ethereal 34.18%
    Buttery 32.93%
    Pungent 30.64%

    Scent© AI

  • Properties

    XLogP3-AA
    1.1

    Molecular weight
    142.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    190°C

    Flash point est.
    75.39 ˚C

  • Synonyms

    • 6-Methyl-2,4-heptanedione
    • 3002-23-1
    • 6-Methylheptane-2,4-dione
    • 2,4-Heptanedione, 6-methyl-
    • Isovalerylacetone
    • 6-Methylheptan-2,4-dione
    • O97VUG08UB
    • NSC 94
    • NSC-94
    • EINECS 221-093-6
    • AI3-11696
    • DTXSID5062768
    • UNII-O97VUG08UB
    • NSC94
    • MFCD00008939
    • 6Methylheptane2,4dione
    • 2,4Heptanedione, 6methyl
    • 6-methyl-2,4-heptandione
    • SCHEMBL110123
    • DTXCID1038117
    • CHEBI:180305
    • LMFA12000040
    • STL185628
    • AKOS004115498
    • 6-Methyl-2,4-heptanedione, >=98%
    • AS-77990
    • DB-047690
    • CS-0095754
    • M0597
    • NS00020629
    • D91362
    • Q27285507

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 734.53
    methanol 1235.44
    isopropanol 526.25
    water 42.33
    ethyl acetate 297.7
    n-propanol 486.54
    acetone 553.92
    n-butanol 429.01
    acetonitrile 426.76
    DMF 770.92
    toluene 104.13
    isobutanol 335.64
    1,4-dioxane 785.24
    methyl acetate 311.01
    THF 1167.1
    2-butanone 269.35
    n-pentanol 230.89
    sec-butanol 370.59
    n-hexane 79.68
    ethylene glycol 327.24
    NMP 897.97
    cyclohexane 144.21
    DMSO 444.46
    n-butyl acetate 216.01
    n-octanol 233.71
    chloroform 914.64
    n-propyl acetate 158.44
    acetic acid 1252.42
    dichloromethane 579.01
    cyclohexanone 609.1
    propylene glycol 442.76
    isopropyl acetate 177.19
    DMAc 577.8
    2-ethoxyethanol 273.59
    isopentanol 295.46
    n-heptane 68.68
    ethyl formate 320.52
    1,2-dichloroethane 280.41
    n-hexanol 427.7
    2-methoxyethanol 714.4
    isobutyl acetate 111.36
    tetrachloromethane 145.57
    n-pentyl acetate 145.83
    transcutol 908.55
    n-heptanol 152.25
    ethylbenzene 77.96
    MIBK 167.59
    2-propoxyethanol 543.17
    tert-butanol 561.71
    MTBE 233.54
    2-butoxyethanol 219.74
    propionic acid 567.65
    o-xylene 101.05
    formic acid 510.44
    diethyl ether 246.61
    m-xylene 100.74
    p-xylene 107.37
    chlorobenzene 183.94
    dimethyl carbonate 150.03
    n-octane 21.2
    formamide 315.39
    cyclopentanone 633.98
    2-pentanone 249.57
    anisole 182.79
    cyclopentyl methyl ether 416.69
    gamma-butyrolactone 824.87
    1-methoxy-2-propanol 503.71
    pyridine 324.58
    3-pentanone 178.3
    furfural 656.4
    n-dodecane 21.6
    diethylene glycol 483.76
    diisopropyl ether 80.07
    tert-amyl alcohol 401.6
    acetylacetone 339.1
    n-hexadecane 23.38
    acetophenone 179.63
    methyl propionate 253.83
    isopentyl acetate 185.07
    trichloroethylene 559.17
    n-nonanol 188.46
    cyclohexanol 499.25
    benzyl alcohol 185.78
    2-ethylhexanol 196.0
    isooctanol 110.8
    dipropyl ether 187.5
    1,2-dichlorobenzene 193.9
    ethyl lactate 146.9
    propylene carbonate 535.47
    n-methylformamide 422.16
    2-pentanol 256.12
    n-pentane 74.42
    1-propoxy-2-propanol 357.37
    1-methoxy-2-propyl acetate 249.55
    2-(2-methoxypropoxy) propanol 291.99
    mesitylene 74.05
    ε-caprolactone 554.65
    p-cymene 79.94
    epichlorohydrin 555.81
    1,1,1-trichloroethane 343.57
    2-aminoethanol 487.39
    morpholine-4-carbaldehyde 769.05
    sulfolane 738.86
    2,2,4-trimethylpentane 34.9
    2-methyltetrahydrofuran 608.08
    n-hexyl acetate 316.9
    isooctane 23.61
    2-(2-butoxyethoxy)ethanol 388.61
    sec-butyl acetate 104.85
    tert-butyl acetate 206.45
    decalin 48.28
    glycerin 536.47
    diglyme 505.55
    acrylic acid 521.14
    isopropyl myristate 124.87
    n-butyric acid 641.21
    acetyl acetate 269.51
    di(2-ethylhexyl) phthalate 148.97
    ethyl propionate 162.3
    nitromethane 914.25
    1,2-diethoxyethane 207.45
    benzonitrile 248.09
    trioctyl phosphate 110.8
    1-bromopropane 189.75
    gamma-valerolactone 854.22
    n-decanol 139.48
    triethyl phosphate 109.75
    4-methyl-2-pentanol 137.85
    propionitrile 265.14
    vinylene carbonate 497.54
    1,1,2-trichlorotrifluoroethane 568.22
    DMS 229.17
    cumene 63.6
    2-octanol 118.59
    2-hexanone 171.17
    octyl acetate 170.88
    limonene 130.3
    1,2-dimethoxyethane 458.46
    ethyl orthosilicate 103.35
    tributyl phosphate 129.03
    diacetone alcohol 305.72
    N,N-dimethylaniline 132.04
    acrylonitrile 316.97
    aniline 194.43
    1,3-propanediol 515.38
    bromobenzene 154.0
    dibromomethane 394.21
    1,1,2,2-tetrachloroethane 514.93
    2-methyl-cyclohexyl acetate 176.19
    tetrabutyl urea 173.81
    diisobutyl methanol 107.08
    2-phenylethanol 218.88
    styrene 86.55
    dioctyl adipate 201.67
    dimethyl sulfate 226.18
    ethyl butyrate 161.29
    methyl lactate 233.68
    butyl lactate 171.68
    diethyl carbonate 136.77
    propanediol butyl ether 346.49
    triethyl orthoformate 133.12
    p-tert-butyltoluene 82.1
    methyl 4-tert-butylbenzoate 230.86
    morpholine 829.55
    tert-butylamine 350.49
    n-dodecanol 108.48
    dimethoxymethane 414.85
    ethylene carbonate 404.82
    cyrene 284.22
    2-ethoxyethyl acetate 185.66
    2-ethylhexyl acetate 144.51
    1,2,4-trichlorobenzene 240.27
    4-methylpyridine 332.48
    dibutyl ether 171.2
    2,6-dimethyl-4-heptanol 107.08
    DEF 316.15
    dimethyl isosorbide 468.12
    tetrachloroethylene 331.77
    eugenol 223.78
    triacetin 302.75
    span 80 333.1
    1,4-butanediol 196.88
    1,1-dichloroethane 329.81
    2-methyl-1-pentanol 186.13
    methyl formate 388.09
    2-methyl-1-butanol 283.93
    n-decane 33.86
    butyronitrile 308.29
    3,7-dimethyl-1-octanol 182.7
    1-chlorooctane 109.0
    1-chlorotetradecane 53.67
    n-nonane 34.25
    undecane 26.06
    tert-butylcyclohexane 44.83
    cyclooctane 42.23
    cyclopentanol 530.98
    tetrahydropyran 651.89
    tert-amyl methyl ether 191.14
    2,5,8-trioxanonane 432.95
    1-hexene 152.98
    2-isopropoxyethanol 187.41
    2,2,2-trifluoroethanol 390.4
    methyl butyrate 221.28

    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
St. John's wort (India) 84082-80-4 Hypericum perforatum L., fam. Guttiferae (Hypericaceae) 0.2%
Carob bean powder 2b roasted 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.04%