1-Phenylbutane-2,3-dione

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    38087-02-4

    Molecular formula
    C10H10O2

    SMILES
    CC(=O)C(=O)CC1=CC=CC=C1

  • Odor profile

    Sweet 87.82%
    Caramellic 62.9%
    Creamy 57.39%
    Honey 56.35%
    Buttery 46.41%
    Floral 45.45%
    Spicy 45.25%
    Balsamic 43.67%
    Vanilla 42.04%
    Fruity 40.45%

    Scent© AI

  • Properties

    XLogP3-AA
    1.2

    Molecular weight
    162.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    257°C

    Flash point est.
    116.18 ˚C

  • Synonyms

    • 1-phenylbutane-2,3-dione
    • 38087-02-4
    • 1-phenyl-2,3-butandione
    • 1-phenylbutane-2, 3-dione
    • SCHEMBL106635
    • DTXSID00959029
    • WZLKRAJHCPNZAA-UHFFFAOYSA-N

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 196.78
    methanol 274.75
    isopropanol 144.57
    water 6.08
    ethyl acetate 258.33
    n-propanol 145.87
    acetone 335.64
    n-butanol 115.89
    acetonitrile 385.96
    DMF 734.66
    toluene 73.87
    isobutanol 110.78
    1,4-dioxane 414.09
    methyl acetate 382.93
    THF 236.02
    2-butanone 314.69
    n-pentanol 94.5
    sec-butanol 133.34
    n-hexane 4.29
    ethylene glycol 106.82
    NMP 338.62
    cyclohexane 6.1
    DMSO 427.09
    n-butyl acetate 121.64
    n-octanol 54.48
    chloroform 474.77
    n-propyl acetate 143.35
    acetic acid 230.73
    dichloromethane 482.14
    cyclohexanone 282.61
    propylene glycol 108.28
    isopropyl acetate 109.64
    DMAc 599.81
    2-ethoxyethanol 209.57
    isopentanol 119.96
    n-heptane 4.42
    ethyl formate 209.6
    1,2-dichloroethane 306.79
    n-hexanol 85.23
    2-methoxyethanol 322.86
    isobutyl acetate 79.17
    tetrachloromethane 35.63
    n-pentyl acetate 58.28
    transcutol 740.86
    n-heptanol 46.85
    ethylbenzene 73.18
    MIBK 110.06
    2-propoxyethanol 162.5
    tert-butanol 197.32
    MTBE 122.79
    2-butoxyethanol 106.7
    propionic acid 216.7
    o-xylene 74.55
    formic acid 145.34
    diethyl ether 110.84
    m-xylene 59.0
    p-xylene 91.88
    chlorobenzene 129.83
    dimethyl carbonate 116.48
    n-octane 3.15
    formamide 347.14
    cyclopentanone 316.66
    2-pentanone 171.86
    anisole 197.03
    cyclopentyl methyl ether 97.28
    gamma-butyrolactone 397.56
    1-methoxy-2-propanol 205.21
    pyridine 294.88
    3-pentanone 153.58
    furfural 379.12
    n-dodecane 3.73
    diethylene glycol 176.35
    diisopropyl ether 28.98
    tert-amyl alcohol 161.07
    acetylacetone 213.51
    n-hexadecane 4.19
    acetophenone 180.4
    methyl propionate 217.17
    isopentyl acetate 106.62
    trichloroethylene 616.37
    n-nonanol 47.77
    cyclohexanol 91.62
    benzyl alcohol 146.65
    2-ethylhexanol 62.72
    isooctanol 43.25
    dipropyl ether 53.83
    1,2-dichlorobenzene 131.13
    ethyl lactate 87.89
    propylene carbonate 227.06
    n-methylformamide 345.77
    2-pentanol 78.71
    n-pentane 2.82
    1-propoxy-2-propanol 114.54
    1-methoxy-2-propyl acetate 126.89
    2-(2-methoxypropoxy) propanol 139.72
    mesitylene 36.23
    ε-caprolactone 223.61
    p-cymene 36.16
    epichlorohydrin 412.82
    1,1,1-trichloroethane 199.66
    2-aminoethanol 159.59
    morpholine-4-carbaldehyde 379.11
    sulfolane 360.81
    2,2,4-trimethylpentane 5.33
    2-methyltetrahydrofuran 179.98
    n-hexyl acetate 97.74
    isooctane 3.97
    2-(2-butoxyethoxy)ethanol 182.12
    sec-butyl acetate 92.06
    tert-butyl acetate 108.3
    decalin 10.27
    glycerin 156.69
    diglyme 346.82
    acrylic acid 206.59
    isopropyl myristate 41.69
    n-butyric acid 192.62
    acetyl acetate 153.5
    di(2-ethylhexyl) phthalate 47.25
    ethyl propionate 133.8
    nitromethane 570.36
    1,2-diethoxyethane 152.7
    benzonitrile 161.32
    trioctyl phosphate 32.19
    1-bromopropane 104.05
    gamma-valerolactone 387.37
    n-decanol 37.14
    triethyl phosphate 58.4
    4-methyl-2-pentanol 55.21
    propionitrile 227.04
    vinylene carbonate 229.08
    1,1,2-trichlorotrifluoroethane 278.28
    DMS 128.86
    cumene 49.38
    2-octanol 32.67
    2-hexanone 138.45
    octyl acetate 52.28
    limonene 45.34
    1,2-dimethoxyethane 332.35
    ethyl orthosilicate 53.57
    tributyl phosphate 41.89
    diacetone alcohol 164.39
    N,N-dimethylaniline 123.61
    acrylonitrile 349.38
    aniline 127.04
    1,3-propanediol 174.44
    bromobenzene 119.46
    dibromomethane 249.46
    1,1,2,2-tetrachloroethane 437.38
    2-methyl-cyclohexyl acetate 79.95
    tetrabutyl urea 59.59
    diisobutyl methanol 39.11
    2-phenylethanol 102.51
    styrene 89.3
    dioctyl adipate 67.86
    dimethyl sulfate 182.16
    ethyl butyrate 106.68
    methyl lactate 120.07
    butyl lactate 65.6
    diethyl carbonate 89.87
    propanediol butyl ether 119.65
    triethyl orthoformate 67.48
    p-tert-butyltoluene 32.64
    methyl 4-tert-butylbenzoate 115.07
    morpholine 356.07
    tert-butylamine 96.43
    n-dodecanol 29.07
    dimethoxymethane 231.27
    ethylene carbonate 172.89
    cyrene 136.35
    2-ethoxyethyl acetate 111.13
    2-ethylhexyl acetate 80.46
    1,2,4-trichlorobenzene 160.57
    4-methylpyridine 258.15
    dibutyl ether 59.31
    2,6-dimethyl-4-heptanol 39.11
    DEF 234.73
    dimethyl isosorbide 197.63
    tetrachloroethylene 259.95
    eugenol 122.81
    triacetin 129.19
    span 80 91.38
    1,4-butanediol 84.31
    1,1-dichloroethane 263.83
    2-methyl-1-pentanol 101.87
    methyl formate 300.33
    2-methyl-1-butanol 109.56
    n-decane 5.66
    butyronitrile 163.16
    3,7-dimethyl-1-octanol 56.54
    1-chlorooctane 30.6
    1-chlorotetradecane 13.73
    n-nonane 4.88
    undecane 4.53
    tert-butylcyclohexane 10.2
    cyclooctane 2.47
    cyclopentanol 101.01
    tetrahydropyran 181.48
    tert-amyl methyl ether 96.8
    2,5,8-trioxanonane 248.04
    1-hexene 33.84
    2-isopropoxyethanol 147.56
    2,2,2-trifluoroethanol 131.99
    methyl butyrate 189.34

    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
Mimusops elengi flower headspace Mimusops elengi L., fam. Sapotaceae 0.09%