5-Methylheptane-2,4-dione

Overview IFRA Botanical Request a quote

  • Identifiers

    Molecular formula
    C8H14O2

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fruity 84.48%
    Ketonic 48.61%
    Caramellic 48.18%
    Herbal 41.31%
    Burnt 34.93%
    Cheesy 34.79%
    Buttery 31.43%
    Earthy 30.92%
    Sweet 29.2%
    Berry 28.22%

    Scent© AI

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    8.44 (weak base)

    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.
    76.88 ˚C

  • Synonyms

    • 5-methylheptane-2,4-dione
    • 40568-43-2
    • 2,4-Heptanedione, 5-methyl-
    • 5-methyl-2,4-heptanedione
    • DTXSID70578645
    • SCHEMBL410004
    • DTXCID90529412
    • MFCD22052571
    • F74581
    • EN300-1125829
    • 867-370-0

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 634.47
    methanol 773.05
    isopropanol 731.32
    water 13.82
    ethyl acetate 240.85
    n-propanol 532.31
    acetone 487.36
    n-butanol 463.66
    acetonitrile 444.14
    DMF 716.03
    toluene 139.22
    isobutanol 459.13
    1,4-dioxane 747.54
    methyl acetate 327.8
    THF 763.11
    2-butanone 345.74
    n-pentanol 300.46
    sec-butanol 586.41
    n-hexane 67.96
    ethylene glycol 251.41
    NMP 653.69
    cyclohexane 105.73
    DMSO 497.91
    n-butyl acetate 195.15
    n-octanol 225.71
    chloroform 1193.98
    n-propyl acetate 129.59
    acetic acid 489.66
    dichloromethane 771.47
    cyclohexanone 590.51
    propylene glycol 418.83
    isopropyl acetate 150.35
    DMAc 606.45
    2-ethoxyethanol 292.23
    isopentanol 377.17
    n-heptane 45.67
    ethyl formate 238.03
    1,2-dichloroethane 363.36
    n-hexanol 416.76
    2-methoxyethanol 637.39
    isobutyl acetate 101.02
    tetrachloromethane 190.77
    n-pentyl acetate 146.74
    transcutol 647.37
    n-heptanol 180.5
    ethylbenzene 116.65
    MIBK 180.14
    2-propoxyethanol 458.27
    tert-butanol 827.82
    MTBE 331.01
    2-butoxyethanol 231.2
    propionic acid 427.93
    o-xylene 146.83
    formic acid 176.46
    diethyl ether 229.41
    m-xylene 133.91
    p-xylene 167.66
    chlorobenzene 233.05
    dimethyl carbonate 92.08
    n-octane 23.39
    formamide 179.84
    cyclopentanone 596.0
    2-pentanone 250.53
    anisole 224.86
    cyclopentyl methyl ether 304.58
    gamma-butyrolactone 623.99
    1-methoxy-2-propanol 506.22
    pyridine 356.31
    3-pentanone 202.36
    furfural 556.03
    n-dodecane 23.11
    diethylene glycol 413.55
    diisopropyl ether 82.47
    tert-amyl alcohol 576.18
    acetylacetone 289.76
    n-hexadecane 25.57
    acetophenone 201.41
    methyl propionate 216.63
    isopentyl acetate 197.68
    trichloroethylene 717.49
    n-nonanol 184.2
    cyclohexanol 500.65
    benzyl alcohol 222.13
    2-ethylhexanol 214.0
    isooctanol 144.69
    dipropyl ether 139.21
    1,2-dichlorobenzene 239.83
    ethyl lactate 124.08
    propylene carbonate 364.12
    n-methylformamide 337.13
    2-pentanol 336.93
    n-pentane 65.12
    1-propoxy-2-propanol 331.09
    1-methoxy-2-propyl acetate 206.2
    2-(2-methoxypropoxy) propanol 257.34
    mesitylene 93.14
    ε-caprolactone 454.37
    p-cymene 95.11
    epichlorohydrin 545.62
    1,1,1-trichloroethane 494.16
    2-aminoethanol 416.81
    morpholine-4-carbaldehyde 603.03
    sulfolane 705.16
    2,2,4-trimethylpentane 40.43
    2-methyltetrahydrofuran 528.8
    n-hexyl acetate 271.46
    isooctane 30.53
    2-(2-butoxyethoxy)ethanol 303.09
    sec-butyl acetate 103.75
    tert-butyl acetate 185.0
    decalin 54.66
    glycerin 423.65
    diglyme 456.91
    acrylic acid 366.76
    isopropyl myristate 109.1
    n-butyric acid 451.02
    acetyl acetate 171.37
    di(2-ethylhexyl) phthalate 123.47
    ethyl propionate 125.44
    nitromethane 536.07
    1,2-diethoxyethane 188.77
    benzonitrile 306.95
    trioctyl phosphate 97.13
    1-bromopropane 278.18
    gamma-valerolactone 710.0
    n-decanol 136.43
    triethyl phosphate 99.3
    4-methyl-2-pentanol 187.77
    propionitrile 345.94
    vinylene carbonate 334.26
    1,1,2-trichlorotrifluoroethane 471.67
    DMS 178.88
    cumene 100.62
    2-octanol 148.33
    2-hexanone 191.23
    octyl acetate 144.46
    limonene 150.06
    1,2-dimethoxyethane 462.25
    ethyl orthosilicate 92.51
    tributyl phosphate 106.82
    diacetone alcohol 313.06
    N,N-dimethylaniline 170.89
    acrylonitrile 386.46
    aniline 234.07
    1,3-propanediol 481.72
    bromobenzene 220.23
    dibromomethane 546.19
    1,1,2,2-tetrachloroethane 698.56
    2-methyl-cyclohexyl acetate 157.91
    tetrabutyl urea 142.59
    diisobutyl methanol 122.59
    2-phenylethanol 234.76
    styrene 130.79
    dioctyl adipate 158.45
    dimethyl sulfate 171.94
    ethyl butyrate 144.59
    methyl lactate 196.01
    butyl lactate 148.75
    diethyl carbonate 115.23
    propanediol butyl ether 293.9
    triethyl orthoformate 114.0
    p-tert-butyltoluene 94.64
    methyl 4-tert-butylbenzoate 218.48
    morpholine 724.55
    tert-butylamine 488.37
    n-dodecanol 103.6
    dimethoxymethane 286.29
    ethylene carbonate 267.95
    cyrene 243.03
    2-ethoxyethyl acetate 177.76
    2-ethylhexyl acetate 147.39
    1,2,4-trichlorobenzene 287.63
    4-methylpyridine 390.87
    dibutyl ether 147.2
    2,6-dimethyl-4-heptanol 122.59
    DEF 305.33
    dimethyl isosorbide 373.4
    tetrachloroethylene 410.86
    eugenol 209.5
    triacetin 225.93
    span 80 267.15
    1,4-butanediol 216.66
    1,1-dichloroethane 520.76
    2-methyl-1-pentanol 273.13
    methyl formate 257.32
    2-methyl-1-butanol 381.47
    n-decane 36.26
    butyronitrile 358.46
    3,7-dimethyl-1-octanol 200.53
    1-chlorooctane 119.63
    1-chlorotetradecane 54.1
    n-nonane 36.83
    undecane 28.42
    tert-butylcyclohexane 55.61
    cyclooctane 29.97
    cyclopentanol 577.94
    tetrahydropyran 542.92
    tert-amyl methyl ether 243.75
    2,5,8-trioxanonane 362.99
    1-hexene 173.19
    2-isopropoxyethanol 218.71
    2,2,2-trifluoroethanol 187.0
    methyl butyrate 188.22

    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%