1-Phenylhexane-1,3-dione

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  • Identifiers

    CAS number
    5331-13-5

    Molecular formula
    C12H14O2

    SMILES
    CCCC(=O)CC(=O)C1=CC=CC=C1

  • Odor profile

    Fragrance
    Fruity 65.37%
    Sweet 58.55%
    Caramellic 55.34%
    Balsamic 41.08%
    Woody 36.08%
    Spicy 35.97%
    Vanilla 35.31%
    Floral 33.34%
    Creamy 32.93%
    Berry 32.92%

     

    Flavor
    Sweet 52.25%
    Fruity 41.6%
    Caramel 27.49%
    Balsam 27.37%
    Honey 24.08%
    Creamy 23.87%
    Musty 22.17%
    Grape 21.32%
    Powdery 21.29%
    Strawberry 21.29%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    7.74 (neutral)

    Molecular weight
    190.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    300°C

    Flash point

    • 132.93 ˚C est.

  • Synonyms

    • 1-phenylhexane-1,3-dione
    • 5331-13-5
    • DTXSID30277405
    • Butyrylacetophenon
    • NSC2250
    • 1-PHENYL-1,3-HEXANEDIONE
    • 1,3-Hexanedione, 1-phenyl-
    • SCHEMBL3163311
    • DTXCID80228563
    • NSC-2250
    • AKOS010652636
    • CS-0297061
    • EN300-1125650

  • Applications

    1-Phenylhexane-1,3-dione (CAS 5331-13-5) is primarily used as an organic synthesis intermediate and building block in pharmaceutical and agrochemical development, enabling access to heterocyclic and functionalized compounds. It also serves as a reactive diketone precursor in polymer and coating formulations for crosslinking and resin design. In fragrance and cosmetics, it may function as an aroma intermediate contributing to specific scent notes. The compound is occasionally employed in research and development as a reference material or starting point for analytical and catalytic studies. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 739.01
    methanol 1022.42
    isopropanol 437.1
    water 0.83
    ethyl acetate 616.13
    n-propanol 472.41
    acetone 1539.08
    n-butanol 456.53
    acetonitrile 991.13
    DMF 2567.11
    toluene 196.67
    isobutanol 354.25
    1,4-dioxane 1069.44
    methyl acetate 602.19
    THF 1146.42
    2-butanone 691.65
    n-pentanol 270.99
    sec-butanol 303.26
    n-hexane 20.01
    ethylene glycol 210.92
    NMP 1271.35
    cyclohexane 44.56
    DMSO 1960.26
    n-butyl acetate 376.37
    n-octanol 98.29
    chloroform 1550.27
    n-propyl acetate 284.91
    acetic acid 844.0
    dichloromethane 1398.68
    cyclohexanone 1007.53
    propylene glycol 246.41
    isopropyl acetate 329.35
    DMAc 1353.11
    2-ethoxyethanol 384.13
    isopentanol 382.25
    n-heptane 9.05
    ethyl formate 359.76
    1,2-dichloroethane 1146.65
    n-hexanol 276.78
    2-methoxyethanol 926.27
    isobutyl acetate 187.38
    tetrachloromethane 88.54
    n-pentyl acetate 154.45
    transcutol 2054.67
    n-heptanol 88.35
    ethylbenzene 120.92
    MIBK 308.81
    2-propoxyethanol 487.75
    tert-butanol 528.12
    MTBE 355.09
    2-butoxyethanol 214.58
    propionic acid 467.77
    o-xylene 115.59
    formic acid 262.18
    diethyl ether 474.83
    m-xylene 131.69
    p-xylene 148.12
    chlorobenzene 426.62
    dimethyl carbonate 283.5
    n-octane 4.8
    formamide 490.04
    cyclopentanone 1147.56
    2-pentanone 568.33
    anisole 348.6
    cyclopentyl methyl ether 458.13
    gamma-butyrolactone 1104.52
    1-methoxy-2-propanol 604.73
    pyridine 867.25
    3-pentanone 392.91
    furfural 845.74
    n-dodecane 6.5
    diethylene glycol 466.31
    diisopropyl ether 95.0
    tert-amyl alcohol 311.74
    acetylacetone 682.61
    n-hexadecane 7.87
    acetophenone 307.79
    methyl propionate 479.5
    isopentyl acetate 312.26
    trichloroethylene 1916.28
    n-nonanol 87.18
    cyclohexanol 383.41
    benzyl alcohol 280.28
    2-ethylhexanol 137.55
    isooctanol 74.01
    dipropyl ether 150.95
    1,2-dichlorobenzene 381.3
    ethyl lactate 150.58
    propylene carbonate 553.59
    n-methylformamide 739.86
    2-pentanol 229.4
    n-pentane 12.8
    1-propoxy-2-propanol 306.19
    1-methoxy-2-propyl acetate 354.69
    2-(2-methoxypropoxy) propanol 289.82
    mesitylene 81.65
    ε-caprolactone 657.42
    p-cymene 60.41
    epichlorohydrin 1297.22
    1,1,1-trichloroethane 683.86
    2-aminoethanol 347.8
    morpholine-4-carbaldehyde 1022.52
    sulfolane 1201.47
    2,2,4-trimethylpentane 12.33
    2-methyltetrahydrofuran 686.96
    n-hexyl acetate 267.66
    isooctane 10.7
    2-(2-butoxyethoxy)ethanol 404.8
    sec-butyl acetate 187.01
    tert-butyl acetate 329.38
    decalin 28.42
    glycerin 360.66
    diglyme 790.63
    acrylic acid 466.66
    isopropyl myristate 96.31
    n-butyric acid 618.96
    acetyl acetate 400.61
    di(2-ethylhexyl) phthalate 107.91
    ethyl propionate 251.38
    nitromethane 1554.33
    1,2-diethoxyethane 401.36
    benzonitrile 379.47
    trioctyl phosphate 72.99
    1-bromopropane 428.32
    gamma-valerolactone 1145.72
    n-decanol 65.11
    triethyl phosphate 109.59
    4-methyl-2-pentanol 128.69
    propionitrile 501.89
    vinylene carbonate 526.63
    1,1,2-trichlorotrifluoroethane 753.79
    DMS 309.71
    cumene 79.77
    2-octanol 57.77
    2-hexanone 339.35
    octyl acetate 122.98
    limonene 97.62
    1,2-dimethoxyethane 768.47
    ethyl orthosilicate 98.86
    tributyl phosphate 104.99
    diacetone alcohol 400.09
    N,N-dimethylaniline 199.15
    acrylonitrile 662.02
    aniline 355.49
    1,3-propanediol 473.98
    bromobenzene 423.94
    dibromomethane 837.25
    1,1,2,2-tetrachloroethane 1510.22
    2-methyl-cyclohexyl acetate 172.12
    tetrabutyl urea 135.65
    diisobutyl methanol 79.86
    2-phenylethanol 244.8
    styrene 195.11
    dioctyl adipate 161.39
    dimethyl sulfate 450.34
    ethyl butyrate 214.98
    methyl lactate 268.2
    butyl lactate 157.73
    diethyl carbonate 165.5
    propanediol butyl ether 244.8
    triethyl orthoformate 146.13
    p-tert-butyltoluene 58.82
    methyl 4-tert-butylbenzoate 204.72
    morpholine 1212.8
    tert-butylamine 256.52
    n-dodecanol 50.0
    dimethoxymethane 804.16
    ethylene carbonate 437.84
    cyrene 243.22
    2-ethoxyethyl acetate 266.73
    2-ethylhexyl acetate 220.16
    1,2,4-trichlorobenzene 443.67
    4-methylpyridine 749.26
    dibutyl ether 153.92
    2,6-dimethyl-4-heptanol 79.86
    DEF 733.03
    dimethyl isosorbide 417.29
    tetrachloroethylene 780.71
    eugenol 220.75
    triacetin 279.64
    span 80 213.38
    1,4-butanediol 160.95
    1,1-dichloroethane 886.45
    2-methyl-1-pentanol 245.95
    methyl formate 552.93
    2-methyl-1-butanol 313.79
    n-decane 9.88
    butyronitrile 522.58
    3,7-dimethyl-1-octanol 113.96
    1-chlorooctane 70.79
    1-chlorotetradecane 28.87
    n-nonane 8.7
    undecane 7.75
    tert-butylcyclohexane 24.28
    cyclooctane 9.32
    cyclopentanol 378.67
    tetrahydropyran 870.55
    tert-amyl methyl ether 221.1
    2,5,8-trioxanonane 510.21
    1-hexene 134.67
    2-isopropoxyethanol 258.59
    2,2,2-trifluoroethanol 249.24
    methyl butyrate 374.86

    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