Semi-beta-carotenone

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  • Identifiers

    CAS number
    20126-73-2

    Molecular formula
    C40H56O2

    SMILES
    CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)C(C)(C)CCCC(=O)C)/C)/C

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  • Odor profile

    Fragrance
    Woody 66.58%
    Floral 57.45%
    Fruity 53.68%
    Sweet 51.29%
    Balsamic 44.54%
    Berry 39.77%
    Powdery 38.49%
    Tropical 37.95%
    Oily 33.24%
    Waxy 32.37%

     

    Flavor
    Balsam 32.17%
    Balsamic 25.52%
    Oriental 25.19%
    Spicy 22.99%
    Herbal 22.25%
    Diterpene 21.26%
    Low 21.14%
    Wood 20.7%
    Mouldy 20.37%
    Ocimene 20.22%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    11.8

    pKa est.
    3.42 (weak acid)

    Molecular weight
    568.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    690°C

    Flash point

    • 252.68 ˚C est.

  • Synonyms

    • semi-beta-carotenone
    • (8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione
    • SCHEMBL39383
    • CHEBI:53215
    • DTXSID101099970
    • 20126-73-2
    • Q27124023
    • (8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-Hexamethyl-25-(2,6,6-trimethyl-1-cyclohexen-1-yl)-8,10,12,14,16,18,20,22,24-pentacosanonaene-2,7-dione
    • (8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione
    • 20126-73-2

  • Applications

    Semi-beta-carotenone, CAS 20126-73-2, may be used as a pigment and synthetic intermediate in carotenoid chemistry. In cosmetics and personal care, it may function as a colorant providing orange hues. In coatings and inks, it may serve as a pigment additive to achieve carotenoid-like coloration. In polymers and plastics, it may be used as a colorant or pigment additive to impart color in resin systems. In chemical synthesis, it may serve as an intermediate for the preparation of carotenoid-related compounds. In analytical and research settings, it may be used as a reference material or model compound for carotenoid analyses and method development.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.38
    methanol 0.51
    isopropanol 0.09
    water 0.0
    ethyl acetate 1.54
    n-propanol 0.48
    acetone 0.97
    n-butanol 0.5
    acetonitrile 0.25
    DMF 2.56
    toluene 2.43
    isobutanol 0.27
    1,4-dioxane 3.17
    methyl acetate 1.08
    THF 10.94
    2-butanone 2.28
    n-pentanol 1.05
    sec-butanol 0.34
    n-hexane 0.41
    ethylene glycol 0.01
    NMP 11.84
    cyclohexane 0.22
    DMSO 1.22
    n-butyl acetate 2.93
    n-octanol 0.76
    chloroform 14.24
    n-propyl acetate 2.84
    acetic acid 0.77
    dichloromethane 12.09
    cyclohexanone 4.71
    propylene glycol 0.05
    isopropyl acetate 1.36
    DMAc 10.01
    2-ethoxyethanol 2.09
    isopentanol 0.51
    n-heptane 0.29
    ethyl formate 0.85
    1,2-dichloroethane 3.57
    n-hexanol 0.91
    2-methoxyethanol 0.95
    isobutyl acetate 2.55
    tetrachloromethane 1.27
    n-pentyl acetate 3.74
    transcutol 12.81
    n-heptanol 1.04
    ethylbenzene 3.06
    MIBK 1.62
    2-propoxyethanol 3.22
    tert-butanol 0.15
    MTBE 1.44
    2-butoxyethanol 3.78
    propionic acid 0.53
    o-xylene 1.68
    formic acid 0.25
    diethyl ether 1.29
    m-xylene 1.78
    p-xylene 2.77
    chlorobenzene 3.63
    dimethyl carbonate 0.82
    n-octane 0.12
    formamide 0.35
    cyclopentanone 5.47
    2-pentanone 1.77
    anisole 6.94
    cyclopentyl methyl ether 3.5
    gamma-butyrolactone 5.12
    1-methoxy-2-propanol 0.93
    pyridine 5.48
    3-pentanone 2.09
    furfural 6.14
    n-dodecane 0.06
    diethylene glycol 0.5
    diisopropyl ether 0.49
    tert-amyl alcohol 0.59
    acetylacetone 2.22
    n-hexadecane 0.07
    acetophenone 6.08
    methyl propionate 1.54
    isopentyl acetate 3.7
    trichloroethylene 12.01
    n-nonanol 1.06
    cyclohexanol 0.55
    benzyl alcohol 2.14
    2-ethylhexanol 1.29
    isooctanol 1.13
    dipropyl ether 2.89
    1,2-dichlorobenzene 5.12
    ethyl lactate 1.09
    propylene carbonate 2.8
    n-methylformamide 0.69
    2-pentanol 0.26
    n-pentane 0.13
    1-propoxy-2-propanol 2.43
    1-methoxy-2-propyl acetate 4.5
    2-(2-methoxypropoxy) propanol 6.96
    mesitylene 1.04
    ε-caprolactone 6.38
    p-cymene 1.54
    epichlorohydrin 8.88
    1,1,1-trichloroethane 3.29
    2-aminoethanol 0.08
    morpholine-4-carbaldehyde 8.12
    sulfolane 7.85
    2,2,4-trimethylpentane 0.29
    2-methyltetrahydrofuran 5.37
    n-hexyl acetate 4.05
    isooctane 0.11
    2-(2-butoxyethoxy)ethanol 6.15
    sec-butyl acetate 2.87
    tert-butyl acetate 2.72
    decalin 0.5
    glycerin 0.1
    diglyme 14.91
    acrylic acid 0.47
    isopropyl myristate 1.62
    n-butyric acid 1.15
    acetyl acetate 1.33
    di(2-ethylhexyl) phthalate 2.59
    ethyl propionate 3.09
    nitromethane 1.63
    1,2-diethoxyethane 5.31
    benzonitrile 1.56
    trioctyl phosphate 1.12
    1-bromopropane 2.68
    gamma-valerolactone 11.06
    n-decanol 0.63
    triethyl phosphate 3.3
    4-methyl-2-pentanol 0.33
    propionitrile 0.48
    vinylene carbonate 2.96
    1,1,2-trichlorotrifluoroethane 4.32
    DMS 2.01
    cumene 2.17
    2-octanol 0.58
    2-hexanone 4.09
    octyl acetate 2.02
    limonene 1.9
    1,2-dimethoxyethane 6.8
    ethyl orthosilicate 4.04
    tributyl phosphate 1.47
    diacetone alcohol 1.79
    N,N-dimethylaniline 6.0
    acrylonitrile 0.56
    aniline 1.27
    1,3-propanediol 0.19
    bromobenzene 5.3
    dibromomethane 6.5
    1,1,2,2-tetrachloroethane 8.54
    2-methyl-cyclohexyl acetate 6.14
    tetrabutyl urea 2.59
    diisobutyl methanol 0.68
    2-phenylethanol 2.71
    styrene 2.91
    dioctyl adipate 3.91
    dimethyl sulfate 1.91
    ethyl butyrate 4.6
    methyl lactate 0.53
    butyl lactate 2.3
    diethyl carbonate 2.52
    propanediol butyl ether 1.6
    triethyl orthoformate 5.45
    p-tert-butyltoluene 1.37
    methyl 4-tert-butylbenzoate 7.86
    morpholine 3.98
    tert-butylamine 0.12
    n-dodecanol 0.38
    dimethoxymethane 2.29
    ethylene carbonate 1.87
    cyrene 8.42
    2-ethoxyethyl acetate 6.03
    2-ethylhexyl acetate 4.1
    1,2,4-trichlorobenzene 6.64
    4-methylpyridine 4.71
    dibutyl ether 2.21
    2,6-dimethyl-4-heptanol 0.68
    DEF 3.21
    dimethyl isosorbide 17.04
    tetrachloroethylene 4.88
    eugenol 6.2
    triacetin 5.51
    span 80 4.36
    1,4-butanediol 0.14
    1,1-dichloroethane 1.94
    2-methyl-1-pentanol 1.63
    methyl formate 0.58
    2-methyl-1-butanol 0.7
    n-decane 0.17
    butyronitrile 0.65
    3,7-dimethyl-1-octanol 0.98
    1-chlorooctane 0.98
    1-chlorotetradecane 0.28
    n-nonane 0.14
    undecane 0.09
    tert-butylcyclohexane 0.54
    cyclooctane 0.14
    cyclopentanol 0.48
    tetrahydropyran 3.48
    tert-amyl methyl ether 2.64
    2,5,8-trioxanonane 10.11
    1-hexene 1.64
    2-isopropoxyethanol 1.76
    2,2,2-trifluoroethanol 0.27
    methyl butyrate 3.87

    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