beta-Carotenone

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  • Identifiers

    CAS number
    20126-74-3

    Molecular formula
    C40H56O4

    SMILES
    CC(=O)CCCC(C(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C(=O)C(CCCC(=O)C)(C)C)\C)\C)/C)/C)(C)C

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  • Odor profile

    Fragrance
    Fruity 67.81%
    Woody 62.6%
    Floral 57.8%
    Sweet 50.02%
    Berry 41.01%
    Tropical 38.74%
    Powdery 35.05%
    Balsamic 32.58%
    Waxy 31.52%
    Orris 30.9%

     

    Flavor
    Herbal 25.64%
    Spicy 23.77%
    Oriental 23.42%
    Mouldy 21.1%
    Ocimene 20.87%
    Heather 20.43%
    Broom 20.3%
    Genet 20.22%
    Low 20.15%
    Diterpene 20.13%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    10.0

    pKa est.
    7.54 (neutral)

    Molecular weight
    600.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    774°C

    Flash point

    • 296.34 ˚C est.

  • Synonyms

    • beta-Carotenone
    • 20126-74-3
    • SCHEMBL1462784
    • DTXSID301102175
    • Q63395294
    • (8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23,27,27-Octamethyl-8,10,12,14,16,18,20,22,24-dotriacontanonaene-2,7,26,31-tetrone
    • 20126-74-3

  • Applications

    beta-Carotenone (CAS 20126-74-3) is primarily regarded as an intermediate in aroma-chemical synthesis and can function as an odorant in fragrance formulations; it may be used as a precursor in the synthesis of ionone-family fragrances. In cosmetics and personal care, it may be evaluated as a fragrance ingredient. In coatings and inks, as well as household products, it may be added to impart or contribute to scent profiles. It can also appear as a specialty chemical precursor in industrial manufacturing of aroma-related compounds. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.55
    methanol 0.57
    isopropanol 0.22
    water 0.0
    ethyl acetate 2.04
    n-propanol 0.74
    acetone 1.86
    n-butanol 0.67
    acetonitrile 0.47
    DMF 5.59
    toluene 2.21
    isobutanol 0.42
    1,4-dioxane 4.59
    methyl acetate 1.74
    THF 17.01
    2-butanone 3.55
    n-pentanol 1.48
    sec-butanol 0.64
    n-hexane 0.39
    ethylene glycol 0.03
    NMP 19.03
    cyclohexane 0.19
    DMSO 3.25
    n-butyl acetate 2.68
    n-octanol 0.9
    chloroform 15.41
    n-propyl acetate 3.36
    acetic acid 1.25
    dichloromethane 12.39
    cyclohexanone 5.73
    propylene glycol 0.12
    isopropyl acetate 1.54
    DMAc 18.91
    2-ethoxyethanol 3.43
    isopentanol 0.61
    n-heptane 0.21
    ethyl formate 1.24
    1,2-dichloroethane 3.73
    n-hexanol 0.93
    2-methoxyethanol 1.67
    isobutyl acetate 2.45
    tetrachloromethane 1.24
    n-pentyl acetate 3.56
    transcutol 14.11
    n-heptanol 1.02
    ethylbenzene 2.78
    MIBK 1.82
    2-propoxyethanol 4.0
    tert-butanol 0.34
    MTBE 2.02
    2-butoxyethanol 4.23
    propionic acid 0.86
    o-xylene 1.56
    formic acid 0.41
    diethyl ether 1.71
    m-xylene 1.43
    p-xylene 2.65
    chlorobenzene 3.22
    dimethyl carbonate 1.21
    n-octane 0.11
    formamide 0.62
    cyclopentanone 8.19
    2-pentanone 2.51
    anisole 6.51
    cyclopentyl methyl ether 4.15
    gamma-butyrolactone 7.73
    1-methoxy-2-propanol 1.81
    pyridine 6.85
    3-pentanone 2.67
    furfural 8.38
    n-dodecane 0.07
    diethylene glycol 0.73
    diisopropyl ether 0.51
    tert-amyl alcohol 1.0
    acetylacetone 3.05
    n-hexadecane 0.08
    acetophenone 6.49
    methyl propionate 2.18
    isopentyl acetate 2.97
    trichloroethylene 12.5
    n-nonanol 1.19
    cyclohexanol 0.64
    benzyl alcohol 2.62
    2-ethylhexanol 1.11
    isooctanol 1.03
    dipropyl ether 2.84
    1,2-dichlorobenzene 4.16
    ethyl lactate 1.53
    propylene carbonate 3.78
    n-methylformamide 1.27
    2-pentanol 0.42
    n-pentane 0.13
    1-propoxy-2-propanol 3.04
    1-methoxy-2-propyl acetate 4.23
    2-(2-methoxypropoxy) propanol 7.29
    mesitylene 0.77
    ε-caprolactone 7.59
    p-cymene 1.11
    epichlorohydrin 12.05
    1,1,1-trichloroethane 3.61
    2-aminoethanol 0.17
    morpholine-4-carbaldehyde 13.23
    sulfolane 12.49
    2,2,4-trimethylpentane 0.24
    2-methyltetrahydrofuran 7.32
    n-hexyl acetate 4.07
    isooctane 0.08
    2-(2-butoxyethoxy)ethanol 6.94
    sec-butyl acetate 3.0
    tert-butyl acetate 2.67
    decalin 0.43
    glycerin 0.22
    diglyme 16.38
    acrylic acid 0.75
    isopropyl myristate 1.42
    n-butyric acid 1.48
    acetyl acetate 1.52
    di(2-ethylhexyl) phthalate 2.28
    ethyl propionate 3.52
    nitromethane 3.35
    1,2-diethoxyethane 5.84
    benzonitrile 1.93
    trioctyl phosphate 0.99
    1-bromopropane 2.75
    gamma-valerolactone 16.84
    n-decanol 0.7
    triethyl phosphate 2.86
    4-methyl-2-pentanol 0.37
    propionitrile 0.75
    vinylene carbonate 3.66
    1,1,2-trichlorotrifluoroethane 6.0
    DMS 2.31
    cumene 1.79
    2-octanol 0.67
    2-hexanone 5.19
    octyl acetate 1.9
    limonene 1.43
    1,2-dimethoxyethane 10.48
    ethyl orthosilicate 3.29
    tributyl phosphate 1.39
    diacetone alcohol 2.3
    N,N-dimethylaniline 6.08
    acrylonitrile 0.9
    aniline 1.43
    1,3-propanediol 0.3
    bromobenzene 4.35
    dibromomethane 6.23
    1,1,2,2-tetrachloroethane 9.07
    2-methyl-cyclohexyl acetate 4.97
    tetrabutyl urea 2.64
    diisobutyl methanol 0.57
    2-phenylethanol 2.46
    styrene 2.71
    dioctyl adipate 3.44
    dimethyl sulfate 3.06
    ethyl butyrate 4.01
    methyl lactate 0.87
    butyl lactate 2.48
    diethyl carbonate 2.26
    propanediol butyl ether 2.16
    triethyl orthoformate 4.55
    p-tert-butyltoluene 1.0
    methyl 4-tert-butylbenzoate 6.74
    morpholine 6.25
    tert-butylamine 0.24
    n-dodecanol 0.42
    dimethoxymethane 3.64
    ethylene carbonate 2.29
    cyrene 9.89
    2-ethoxyethyl acetate 5.86
    2-ethylhexyl acetate 3.09
    1,2,4-trichlorobenzene 5.66
    4-methylpyridine 5.84
    dibutyl ether 2.48
    2,6-dimethyl-4-heptanol 0.57
    DEF 4.54
    dimethyl isosorbide 17.51
    tetrachloroethylene 4.76
    eugenol 5.89
    triacetin 5.54
    span 80 4.25
    1,4-butanediol 0.27
    1,1-dichloroethane 2.45
    2-methyl-1-pentanol 1.85
    methyl formate 1.04
    2-methyl-1-butanol 0.86
    n-decane 0.18
    butyronitrile 0.93
    3,7-dimethyl-1-octanol 0.99
    1-chlorooctane 1.01
    1-chlorotetradecane 0.27
    n-nonane 0.15
    undecane 0.1
    tert-butylcyclohexane 0.42
    cyclooctane 0.11
    cyclopentanol 0.79
    tetrahydropyran 4.48
    tert-amyl methyl ether 3.11
    2,5,8-trioxanonane 10.53
    1-hexene 1.74
    2-isopropoxyethanol 2.72
    2,2,2-trifluoroethanol 0.48
    methyl butyrate 4.76

    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