beta-Citraurol

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  • Identifiers

    CAS number
    57593-78-9

    Molecular formula
    C30H42O2

    SMILES
    CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CO)/C)/C

    Safety labels

  • Odor profile

    Fragrance
    Woody 55.98%
    Floral 48.8%
    Sweet 47.88%
    Balsamic 47.17%
    Fruity 36.58%
    Tropical 33.74%
    Sandalwood 32.5%
    Powdery 32.24%
    Oily 29.5%
    Berry 28.87%

     

    Flavor
    Balsam 37.16%
    Balsamic 27.09%
    Oriental 25.59%
    Spicy 25.47%
    Sweet 24.24%
    Herbal 21.32%
    Diterpene 21.04%
    Low 20.94%
    Mouldy 20.69%
    Ocimene 20.67%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    8.2

    pKa est.
    8.22 (weak base)

    Molecular weight
    434.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    723°C

    Flash point

    • 257.62 ˚C est.

  • Synonyms

    • beta-citraurol
    • (3R)-3-hydroxy-8'-apo-beta-carotenol
    • (3R)-3-HYDROXY-8'-APOCAROTENOL
    • (3R)-8'-apo-beta-carotene-3,8'-diol
    • (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol
    • SCHEMBL29934462
    • CHEBI:39930
    • DTXSID601100716
    • 57593-78-9
    • Q27120386
    • (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
    • 3-Cyclohexen-1-ol, 4-[(1E,3E,5E,7E,9E,11E,13E,15E)-17-hydroxy-3,7,12,16-tetramethyl-1,3,5,7,9,11,13,15-heptadecaoctaenyl]-3,5,5-trimethyl-, (1R)-
    • 57593-78-9

  • Applications

    beta-Citraurol (CAS 57593-78-9) is primarily used as a fragrance ingredient in perfumery and personal care products, serving as an odorant in household and cleaning formulations. It is also evaluated for flavor applications in foods and beverages, and may act as an intermediate or building block in the synthesis of additional aroma compounds for the fragrance and specialty chemicals sectors. In industrial formulations, beta-Citraurol can function as a fragrance component or precursor to support the development of complex scent profiles.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.58
    methanol 4.52
    isopropanol 0.26
    water 0.01
    ethyl acetate 2.91
    n-propanol 2.08
    acetone 1.67
    n-butanol 2.17
    acetonitrile 0.34
    DMF 4.71
    toluene 4.78
    isobutanol 0.87
    1,4-dioxane 8.29
    methyl acetate 1.8
    THF 37.15
    2-butanone 3.89
    n-pentanol 3.2
    sec-butanol 0.95
    n-hexane 0.71
    ethylene glycol 0.04
    NMP 14.93
    cyclohexane 0.63
    DMSO 3.7
    n-butyl acetate 5.85
    n-octanol 2.7
    chloroform 14.91
    n-propyl acetate 4.69
    acetic acid 1.65
    dichloromethane 13.03
    cyclohexanone 9.16
    propylene glycol 0.16
    isopropyl acetate 2.39
    DMAc 16.65
    2-ethoxyethanol 6.67
    isopentanol 1.88
    n-heptane 0.8
    ethyl formate 1.91
    1,2-dichloroethane 5.12
    n-hexanol 3.37
    2-methoxyethanol 4.58
    isobutyl acetate 4.48
    tetrachloromethane 1.56
    n-pentyl acetate 7.25
    transcutol 42.55
    n-heptanol 3.65
    ethylbenzene 3.7
    MIBK 3.77
    2-propoxyethanol 10.23
    tert-butanol 0.53
    MTBE 3.43
    2-butoxyethanol 10.63
    propionic acid 0.98
    o-xylene 2.61
    formic acid 0.69
    diethyl ether 4.14
    m-xylene 3.04
    p-xylene 3.09
    chlorobenzene 4.24
    dimethyl carbonate 1.34
    n-octane 0.28
    formamide 0.83
    cyclopentanone 10.22
    2-pentanone 3.62
    anisole 10.24
    cyclopentyl methyl ether 9.31
    gamma-butyrolactone 8.64
    1-methoxy-2-propanol 3.48
    pyridine 8.67
    3-pentanone 3.75
    furfural 9.15
    n-dodecane 0.15
    diethylene glycol 1.91
    diisopropyl ether 1.11
    tert-amyl alcohol 1.72
    acetylacetone 3.96
    n-hexadecane 0.18
    acetophenone 7.94
    methyl propionate 2.97
    isopentyl acetate 7.69
    trichloroethylene 13.06
    n-nonanol 3.49
    cyclohexanol 1.59
    benzyl alcohol 3.86
    2-ethylhexanol 3.73
    isooctanol 3.81
    dipropyl ether 7.47
    1,2-dichlorobenzene 4.81
    ethyl lactate 2.14
    propylene carbonate 4.56
    n-methylformamide 1.59
    2-pentanol 0.81
    n-pentane 0.38
    1-propoxy-2-propanol 7.65
    1-methoxy-2-propyl acetate 9.4
    2-(2-methoxypropoxy) propanol 15.11
    mesitylene 1.68
    ε-caprolactone 10.69
    p-cymene 2.47
    epichlorohydrin 15.71
    1,1,1-trichloroethane 3.38
    2-aminoethanol 0.33
    morpholine-4-carbaldehyde 12.91
    sulfolane 12.83
    2,2,4-trimethylpentane 0.53
    2-methyltetrahydrofuran 13.4
    n-hexyl acetate 8.28
    isooctane 0.26
    2-(2-butoxyethoxy)ethanol 18.21
    sec-butyl acetate 4.37
    tert-butyl acetate 5.69
    decalin 0.66
    glycerin 0.38
    diglyme 36.71
    acrylic acid 0.77
    isopropyl myristate 3.39
    n-butyric acid 2.88
    acetyl acetate 2.01
    di(2-ethylhexyl) phthalate 4.78
    ethyl propionate 4.73
    nitromethane 2.48
    1,2-diethoxyethane 13.31
    benzonitrile 2.21
    trioctyl phosphate 2.59
    1-bromopropane 4.54
    gamma-valerolactone 19.27
    n-decanol 2.06
    triethyl phosphate 5.05
    4-methyl-2-pentanol 1.01
    propionitrile 0.87
    vinylene carbonate 4.31
    1,1,2-trichlorotrifluoroethane 7.44
    DMS 3.1
    cumene 2.64
    2-octanol 1.97
    2-hexanone 6.62
    octyl acetate 4.35
    limonene 3.54
    1,2-dimethoxyethane 18.87
    ethyl orthosilicate 6.79
    tributyl phosphate 2.91
    diacetone alcohol 4.65
    N,N-dimethylaniline 8.28
    acrylonitrile 0.85
    aniline 2.48
    1,3-propanediol 0.89
    bromobenzene 5.02
    dibromomethane 7.74
    1,1,2,2-tetrachloroethane 9.92
    2-methyl-cyclohexyl acetate 10.45
    tetrabutyl urea 4.81
    diisobutyl methanol 1.99
    2-phenylethanol 5.62
    styrene 3.37
    dioctyl adipate 7.39
    dimethyl sulfate 2.83
    ethyl butyrate 8.15
    methyl lactate 1.19
    butyl lactate 5.36
    diethyl carbonate 3.95
    propanediol butyl ether 5.19
    triethyl orthoformate 9.57
    p-tert-butyltoluene 2.44
    methyl 4-tert-butylbenzoate 13.52
    morpholine 11.4
    tert-butylamine 0.42
    n-dodecanol 1.21
    dimethoxymethane 7.01
    ethylene carbonate 3.18
    cyrene 13.65
    2-ethoxyethyl acetate 11.72
    2-ethylhexyl acetate 7.72
    1,2,4-trichlorobenzene 6.08
    4-methylpyridine 7.28
    dibutyl ether 5.19
    2,6-dimethyl-4-heptanol 1.99
    DEF 6.2
    dimethyl isosorbide 29.87
    tetrachloroethylene 6.55
    eugenol 11.69
    triacetin 9.23
    span 80 10.78
    1,4-butanediol 0.41
    1,1-dichloroethane 2.37
    2-methyl-1-pentanol 4.31
    methyl formate 1.22
    2-methyl-1-butanol 2.35
    n-decane 0.43
    butyronitrile 1.4
    3,7-dimethyl-1-octanol 2.88
    1-chlorooctane 2.17
    1-chlorotetradecane 0.6
    n-nonane 0.36
    undecane 0.24
    tert-butylcyclohexane 0.74
    cyclooctane 0.33
    cyclopentanol 1.2
    tetrahydropyran 10.66
    tert-amyl methyl ether 5.86
    2,5,8-trioxanonane 24.01
    1-hexene 2.72
    2-isopropoxyethanol 4.99
    2,2,2-trifluoroethanol 0.45
    methyl butyrate 6.26

    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