3'-Hydroxy-beta,beta-carotene-3,4-dione

Overview IFRA Request a quote

  • Identifiers

    CAS number
    31460-54-5

    Molecular formula
    C40H52O3

    SMILES
    CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(=O)CC2(C)C)C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 63.69%
    Sweet 50.69%
    Fruity 49.09%
    Floral 46.5%
    Balsamic 41.63%
    Berry 36.65%
    Tropical 36.45%
    Powdery 35.83%
    Spicy 31.66%
    Oily 28.63%

     

    Flavor
    Balsam 28.6%
    Oriental 24.14%
    Bitter 22.0%
    Balsamic 21.32%
    Low 20.21%
    Diterpene 20.08%
    Basil 19.97%
    Nitrile 19.62%
    Opoponax 19.26%
    Ocimene 19.24%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    10.3

    pKa est.
    4.27 (weak acid)

    Molecular weight
    580.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1127°C

    Flash point

    • 280.97 ˚C est.

  • Synonyms

    • DTXSID801299800
    • 3'-Hydroxy-beta,beta-carotene-3,4-dione
    • 3a(2)-Hydroxy-I(2),I(2)-carotene-3,4-dione
    • 31460-54-5
    • 31460-54-5

  • Applications

    3'-Hydroxy-beta,beta-carotene-3,4-dione (CAS 31460-54-5) is a carotenoid-derived diketone that can function primarily as an intermediate in the synthesis of carotenoid- or retinoid-like compounds and related pigments. In practice, it may be used as a colorant or pigment precursor in cosmetics and personal care formulations, in coatings and inks, and in plastics and other polymers where carotenoid-derived coloration is desired. It can serve as a dye-building block in industrial manufacturing and as a research precursor for carotenoid-based synthetic routes in pharmaceutical development. Its use is contingent on formulation constraints and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.28
    methanol 0.53
    isopropanol 0.03
    water 0.0
    ethyl acetate 0.44
    n-propanol 0.28
    acetone 0.42
    n-butanol 0.27
    acetonitrile 0.1
    DMF 1.65
    toluene 0.92
    isobutanol 0.13
    1,4-dioxane 1.46
    methyl acetate 0.39
    THF 7.16
    2-butanone 1.01
    n-pentanol 0.55
    sec-butanol 0.13
    n-hexane 0.13
    ethylene glycol 0.01
    NMP 7.79
    cyclohexane 0.06
    DMSO 0.75
    n-butyl acetate 1.01
    n-octanol 0.38
    chloroform 3.42
    n-propyl acetate 0.94
    acetic acid 0.3
    dichloromethane 3.12
    cyclohexanone 2.19
    propylene glycol 0.03
    isopropyl acetate 0.33
    DMAc 4.73
    2-ethoxyethanol 1.2
    isopentanol 0.21
    n-heptane 0.11
    ethyl formate 0.43
    1,2-dichloroethane 1.08
    n-hexanol 0.53
    2-methoxyethanol 0.66
    isobutyl acetate 0.77
    tetrachloromethane 0.29
    n-pentyl acetate 1.46
    transcutol 4.54
    n-heptanol 0.58
    ethylbenzene 0.99
    MIBK 0.58
    2-propoxyethanol 2.12
    tert-butanol 0.05
    MTBE 0.43
    2-butoxyethanol 2.08
    propionic acid 0.2
    o-xylene 0.53
    formic acid 0.16
    diethyl ether 0.5
    m-xylene 0.6
    p-xylene 0.87
    chlorobenzene 1.2
    dimethyl carbonate 0.3
    n-octane 0.04
    formamide 0.22
    cyclopentanone 3.15
    2-pentanone 0.72
    anisole 2.47
    cyclopentyl methyl ether 1.64
    gamma-butyrolactone 2.59
    1-methoxy-2-propanol 0.51
    pyridine 3.03
    3-pentanone 0.83
    furfural 3.18
    n-dodecane 0.02
    diethylene glycol 0.31
    diisopropyl ether 0.13
    tert-amyl alcohol 0.21
    acetylacetone 0.73
    n-hexadecane 0.02
    acetophenone 2.18
    methyl propionate 0.58
    isopentyl acetate 1.23
    trichloroethylene 3.51
    n-nonanol 0.51
    cyclohexanol 0.2
    benzyl alcohol 0.95
    2-ethylhexanol 0.61
    isooctanol 0.57
    dipropyl ether 1.19
    1,2-dichlorobenzene 1.31
    ethyl lactate 0.42
    propylene carbonate 1.0
    n-methylformamide 0.5
    2-pentanol 0.1
    n-pentane 0.04
    1-propoxy-2-propanol 1.38
    1-methoxy-2-propyl acetate 1.6
    2-(2-methoxypropoxy) propanol 2.88
    mesitylene 0.28
    ε-caprolactone 2.48
    p-cymene 0.48
    epichlorohydrin 4.45
    1,1,1-trichloroethane 0.67
    2-aminoethanol 0.06
    morpholine-4-carbaldehyde 4.28
    sulfolane 4.37
    2,2,4-trimethylpentane 0.07
    2-methyltetrahydrofuran 2.69
    n-hexyl acetate 1.54
    isooctane 0.03
    2-(2-butoxyethoxy)ethanol 2.82
    sec-butyl acetate 0.76
    tert-butyl acetate 0.7
    decalin 0.12
    glycerin 0.06
    diglyme 6.11
    acrylic acid 0.2
    isopropyl myristate 0.52
    n-butyric acid 0.41
    acetyl acetate 0.29
    di(2-ethylhexyl) phthalate 1.02
    ethyl propionate 0.91
    nitromethane 0.68
    1,2-diethoxyethane 1.98
    benzonitrile 0.6
    trioctyl phosphate 0.51
    1-bromopropane 0.84
    gamma-valerolactone 6.42
    n-decanol 0.28
    triethyl phosphate 0.93
    4-methyl-2-pentanol 0.12
    propionitrile 0.21
    vinylene carbonate 1.1
    1,1,2-trichlorotrifluoroethane 1.93
    DMS 0.65
    cumene 0.65
    2-octanol 0.28
    2-hexanone 1.71
    octyl acetate 0.77
    limonene 0.64
    1,2-dimethoxyethane 3.46
    ethyl orthosilicate 1.15
    tributyl phosphate 0.55
    diacetone alcohol 0.66
    N,N-dimethylaniline 2.19
    acrylonitrile 0.25
    aniline 0.55
    1,3-propanediol 0.11
    bromobenzene 1.55
    dibromomethane 1.68
    1,1,2,2-tetrachloroethane 2.26
    2-methyl-cyclohexyl acetate 2.17
    tetrabutyl urea 1.1
    diisobutyl methanol 0.23
    2-phenylethanol 1.27
    styrene 0.93
    dioctyl adipate 1.35
    dimethyl sulfate 0.7
    ethyl butyrate 1.4
    methyl lactate 0.23
    butyl lactate 0.97
    diethyl carbonate 0.64
    propanediol butyl ether 0.87
    triethyl orthoformate 1.65
    p-tert-butyltoluene 0.44
    methyl 4-tert-butylbenzoate 2.88
    morpholine 2.09
    tert-butylamine 0.04
    n-dodecanol 0.16
    dimethoxymethane 1.33
    ethylene carbonate 0.65
    cyrene 3.93
    2-ethoxyethyl acetate 2.39
    2-ethylhexyl acetate 1.38
    1,2,4-trichlorobenzene 1.73
    4-methylpyridine 2.1
    dibutyl ether 0.75
    2,6-dimethyl-4-heptanol 0.23
    DEF 1.42
    dimethyl isosorbide 6.81
    tetrachloroethylene 1.43
    eugenol 2.65
    triacetin 1.61
    span 80 1.83
    1,4-butanediol 0.08
    1,1-dichloroethane 0.48
    2-methyl-1-pentanol 0.74
    methyl formate 0.39
    2-methyl-1-butanol 0.33
    n-decane 0.06
    butyronitrile 0.29
    3,7-dimethyl-1-octanol 0.39
    1-chlorooctane 0.36
    1-chlorotetradecane 0.09
    n-nonane 0.05
    undecane 0.03
    tert-butylcyclohexane 0.12
    cyclooctane 0.04
    cyclopentanol 0.22
    tetrahydropyran 1.58
    tert-amyl methyl ether 0.89
    2,5,8-trioxanonane 3.82
    1-hexene 0.62
    2-isopropoxyethanol 0.84
    2,2,2-trifluoroethanol 0.08
    methyl butyrate 1.34

    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