(3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-1-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one

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  • Identifiers

    CAS number
    28526-44-5

    Molecular formula
    C40H56O4

    SMILES
    CC1=C(C(CC(C1)O)(C)C)CC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2C(=CC(CC2(C)C)O)C)/C)/CO

    Safety labels

  • Odor profile

    Fragrance
    Woody 60.49%
    Sweet 48.44%
    Floral 46.55%
    Fruity 42.78%
    Balsamic 40.53%
    Powdery 35.32%
    Berry 34.24%
    Sandalwood 33.2%
    Tropical 32.71%
    Spicy 26.55%

     

    Flavor
    Bitter 28.39%
    Balsam 25.5%
    Oriental 22.69%
    Spicy 20.7%
    Low 19.8%
    Diterpene 19.8%
    Ocimene 19.75%
    Mouldy 19.7%
    Basil 19.56%
    Balsamic 19.54%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    8.3

    pKa est.
    7.23 (neutral)

    Molecular weight
    600.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1664°C

    Flash point

    • 307.96 ˚C est.

  • Synonyms

    • Siphonaxanthin
    • 28526-44-5
    • (3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-1-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one
    • beta,epsilon-Carotene-3,3',19-triol, 7,8-dihydro-8-oxo-, (3R,3'R,6'R)-
    • Siphonaxanthin, all-trans-
    • SCHEMBL2838871
    • (3R,3'R,6'R)-7,8-Dihydro-8-oxo-beta,epsilon-carotene-3,3',19-triol
    • .alpha.-Carotene-3,3',19-triol, 7,8-dihydro-8-oxo-
    • SUCKEYMKNGZJHK-LANKSYMZSA-N
    • DTXSID201365768
    • .beta.,.epsilon.-Carotene-3,3',19-triol, 7,8-dihydro-8-oxo-
    • 3,3',19-Trihydroxy-4',5'-didehydro-5',6',7,8-tetrahydro-beta,beta-caroten-8-one #
    • 28526-44-5

  • Applications

    The chemical (3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-1-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one (CAS 28526-44-5) has potential real-world applications across several sectors. It is commonly evaluated as an intermediate in the synthesis of complex terpenoid derivatives, enabling downstream production of fragrance, flavor, or pharmaceutical precursors; it may also be used as a fragrance ingredient or odorant in perfumery; it could serve as a pigment-like precursor for specialty coatings or inks; and in cosmetics formulation development it may be employed as a fragrance component or functional ingredient, subject to regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.99
    methanol 2.94
    isopropanol 0.09
    water 0.0
    ethyl acetate 0.76
    n-propanol 0.9
    acetone 0.82
    n-butanol 0.68
    acetonitrile 0.16
    DMF 5.83
    toluene 1.15
    isobutanol 0.32
    1,4-dioxane 2.56
    methyl acetate 0.71
    THF 14.27
    2-butanone 1.81
    n-pentanol 0.9
    sec-butanol 0.29
    n-hexane 0.07
    ethylene glycol 0.04
    NMP 17.88
    cyclohexane 0.05
    DMSO 3.46
    n-butyl acetate 1.16
    n-octanol 0.52
    chloroform 4.47
    n-propyl acetate 1.08
    acetic acid 1.34
    dichloromethane 4.01
    cyclohexanone 3.5
    propylene glycol 0.15
    isopropyl acetate 0.51
    DMAc 12.33
    2-ethoxyethanol 2.87
    isopentanol 0.42
    n-heptane 0.06
    ethyl formate 0.95
    1,2-dichloroethane 1.42
    n-hexanol 0.77
    2-methoxyethanol 3.03
    isobutyl acetate 0.78
    tetrachloromethane 0.36
    n-pentyl acetate 1.6
    transcutol 9.89
    n-heptanol 0.88
    ethylbenzene 0.64
    MIBK 0.87
    2-propoxyethanol 4.92
    tert-butanol 0.1
    MTBE 0.49
    2-butoxyethanol 4.02
    propionic acid 0.67
    o-xylene 0.54
    formic acid 0.94
    diethyl ether 0.67
    m-xylene 0.6
    p-xylene 0.53
    chlorobenzene 1.35
    dimethyl carbonate 0.82
    n-octane 0.02
    formamide 0.91
    cyclopentanone 5.87
    2-pentanone 1.27
    anisole 2.32
    cyclopentyl methyl ether 2.43
    gamma-butyrolactone 5.69
    1-methoxy-2-propanol 1.75
    pyridine 4.52
    3-pentanone 1.25
    furfural 6.61
    n-dodecane 0.01
    diethylene glycol 1.0
    diisopropyl ether 0.12
    tert-amyl alcohol 0.36
    acetylacetone 1.45
    n-hexadecane 0.01
    acetophenone 2.53
    methyl propionate 1.3
    isopentyl acetate 1.25
    trichloroethylene 5.13
    n-nonanol 0.66
    cyclohexanol 0.39
    benzyl alcohol 1.43
    2-ethylhexanol 0.64
    isooctanol 0.73
    dipropyl ether 1.07
    1,2-dichlorobenzene 1.31
    ethyl lactate 0.85
    propylene carbonate 1.96
    n-methylformamide 1.95
    2-pentanol 0.2
    n-pentane 0.04
    1-propoxy-2-propanol 2.5
    1-methoxy-2-propyl acetate 2.67
    2-(2-methoxypropoxy) propanol 4.34
    mesitylene 0.24
    ε-caprolactone 4.11
    p-cymene 0.33
    epichlorohydrin 8.67
    1,1,1-trichloroethane 0.74
    2-aminoethanol 0.31
    morpholine-4-carbaldehyde 11.3
    sulfolane 10.29
    2,2,4-trimethylpentane 0.04
    2-methyltetrahydrofuran 3.71
    n-hexyl acetate 1.84
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 4.92
    sec-butyl acetate 0.76
    tert-butyl acetate 0.92
    decalin 0.06
    glycerin 0.34
    diglyme 10.76
    acrylic acid 0.74
    isopropyl myristate 0.42
    n-butyric acid 1.26
    acetyl acetate 0.56
    di(2-ethylhexyl) phthalate 1.14
    ethyl propionate 1.14
    nitromethane 2.15
    1,2-diethoxyethane 1.8
    benzonitrile 0.77
    trioctyl phosphate 0.6
    1-bromopropane 0.92
    gamma-valerolactone 14.58
    n-decanol 0.33
    triethyl phosphate 0.97
    4-methyl-2-pentanol 0.18
    propionitrile 0.36
    vinylene carbonate 2.37
    1,1,2-trichlorotrifluoroethane 5.76
    DMS 1.01
    cumene 0.37
    2-octanol 0.33
    2-hexanone 1.81
    octyl acetate 0.77
    limonene 0.46
    1,2-dimethoxyethane 6.27
    ethyl orthosilicate 1.08
    tributyl phosphate 0.61
    diacetone alcohol 1.34
    N,N-dimethylaniline 1.81
    acrylonitrile 0.54
    aniline 0.97
    1,3-propanediol 0.49
    bromobenzene 1.39
    dibromomethane 2.04
    1,1,2,2-tetrachloroethane 3.29
    2-methyl-cyclohexyl acetate 1.96
    tetrabutyl urea 1.15
    diisobutyl methanol 0.22
    2-phenylethanol 1.62
    styrene 0.66
    dioctyl adipate 1.31
    dimethyl sulfate 2.09
    ethyl butyrate 1.46
    methyl lactate 0.91
    butyl lactate 1.69
    diethyl carbonate 0.71
    propanediol butyl ether 1.91
    triethyl orthoformate 1.61
    p-tert-butyltoluene 0.3
    methyl 4-tert-butylbenzoate 3.28
    morpholine 4.66
    tert-butylamine 0.06
    n-dodecanol 0.16
    dimethoxymethane 4.0
    ethylene carbonate 1.3
    cyrene 6.21
    2-ethoxyethyl acetate 3.13
    2-ethylhexyl acetate 1.24
    1,2,4-trichlorobenzene 1.93
    4-methylpyridine 2.83
    dibutyl ether 0.56
    2,6-dimethyl-4-heptanol 0.22
    DEF 2.6
    dimethyl isosorbide 8.79
    tetrachloroethylene 2.28
    eugenol 3.44
    triacetin 2.26
    span 80 3.03
    1,4-butanediol 0.2
    1,1-dichloroethane 0.62
    2-methyl-1-pentanol 0.96
    methyl formate 1.38
    2-methyl-1-butanol 0.64
    n-decane 0.03
    butyronitrile 0.45
    3,7-dimethyl-1-octanol 0.43
    1-chlorooctane 0.29
    1-chlorotetradecane 0.05
    n-nonane 0.03
    undecane 0.02
    tert-butylcyclohexane 0.06
    cyclooctane 0.03
    cyclopentanol 0.47
    tetrahydropyran 2.29
    tert-amyl methyl ether 0.85
    2,5,8-trioxanonane 5.93
    1-hexene 0.39
    2-isopropoxyethanol 1.51
    2,2,2-trifluoroethanol 0.32
    methyl butyrate 1.79

    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