(2E,4E,6E,8E,10E,12E,14E,16E)-17-((4R)-4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14,16-heptadecaoctaenal

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  • Identifiers

    CAS number
    650-69-1

    Molecular formula
    C30H40O2

    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)/C=O)/C)/C

    Safety labels

  • Odor profile

    Fragrance
    Woody 55.43%
    Sweet 52.58%
    Floral 45.08%
    Balsamic 43.62%
    Fruity 36.06%
    Tropical 33.57%
    Oily 32.31%
    Powdery 32.22%
    Sandalwood 29.73%
    Citrus 29.25%

     

    Flavor
    Balsam 33.56%
    Oriental 25.64%
    Balsamic 25.47%
    Spicy 23.71%
    Diterpene 20.7%
    Low 20.7%
    Ocimene 20.38%
    Mouldy 20.3%
    Nitrile 20.22%
    Sweet 19.91%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    8.1

    pKa est.
    7.56 (neutral)

    Molecular weight
    432.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    630°C

    Flash point

    • 249.66 ˚C est.

  • Synonyms

    • beta-Citraurin
    • Apo-8'-zeaxanthinal
    • 650-69-1
    • All-trans-beta-citraurin
    • 3-Hydroxy-beta-apo-8'-carotenal
    • beta-Citraurin, all-trans-
    • GRI2528DO7
    • 3beta-hydroxy-8'-apo-beta-carotenal
    • (3R)-3-Hydroxy-beta-apo-8'-carotenal
    • (2E,4E,6E,8E,10E,12E,14E,16E)-17-((4R)-4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14,16-heptadecaoctaenal
    • 2,4,6,8,10,12,14,16-Heptadecaoctaenal, 17-((4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2,6,11,15-tetramethyl-, (2E,4E,6E,8E,10E,12E,14E,16E)-
    • (2E,4E,6E,8E,10E,12E,14E,16E)-17-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenal
    • (2E,4E,6E,8E,10E,12E,14E,16E)-17-((4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenal
    • RefChem:1049807
    • 8'-Apozeaxanthinal
    • (3R)-3-hydroxy-8'-apo-beta-caroten-8'-al
    • (3R)-3-hydroxy-8'-apo-beta-carotenal
    • beta-Citraurin [MI]
    • UNII-GRI2528DO7
    • .BETA.-CITRAURIN
    • SCHEMBL2958226
    • .BETA.-CITRAURIN [MI]
    • CHEBI:53159
    • DTXSID201024326
    • ALL-TRANS-.BETA.-CITRAURIN
    • .BETA.-CITRAURIN, ALL-TRANS-
    • 3-HYDROXY-.BETA.-APO-8'-CAROTENAL
    • C20894
    • (3R)-3-HYDROXY-.BETA.-APO-8'-CAROTENAL
    • Q27123988
    • 650-69-1

  • Applications

    The compound (2E,4E,6E,8E,10E,12E,14E,16E)-17-((4R)-4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14,16-heptadecaoctaenal (CAS 650-69-1) is primarily used in perfumery and fragrance applications as an odorant and, when appropriate, as a fragrance intermediate; in cosmetics and personal care it may be employed as a fragrance ingredient; in household products it can function as a scent component; in industrial manufacturing it is evaluated as an intermediate or building block in fragrance chemistry for various formulations, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.09
    methanol 3.45
    isopropanol 0.24
    water 0.0
    ethyl acetate 3.3
    n-propanol 1.85
    acetone 1.93
    n-butanol 1.86
    acetonitrile 0.5
    DMF 5.2
    toluene 6.01
    isobutanol 0.81
    1,4-dioxane 7.95
    methyl acetate 2.13
    THF 38.13
    2-butanone 4.55
    n-pentanol 3.04
    sec-butanol 0.91
    n-hexane 0.76
    ethylene glycol 0.03
    NMP 18.27
    cyclohexane 0.56
    DMSO 3.32
    n-butyl acetate 6.42
    n-octanol 2.07
    chloroform 22.91
    n-propyl acetate 5.5
    acetic acid 1.77
    dichloromethane 20.82
    cyclohexanone 10.7
    propylene glycol 0.13
    isopropyl acetate 2.75
    DMAc 18.39
    2-ethoxyethanol 5.76
    isopentanol 1.58
    n-heptane 0.72
    ethyl formate 2.05
    1,2-dichloroethane 7.41
    n-hexanol 2.92
    2-methoxyethanol 3.53
    isobutyl acetate 5.2
    tetrachloromethane 1.93
    n-pentyl acetate 7.21
    transcutol 32.86
    n-heptanol 2.93
    ethylbenzene 4.95
    MIBK 3.99
    2-propoxyethanol 9.43
    tert-butanol 0.47
    MTBE 3.13
    2-butoxyethanol 8.72
    propionic acid 1.04
    o-xylene 3.1
    formic acid 0.62
    diethyl ether 3.77
    m-xylene 3.72
    p-xylene 4.32
    chlorobenzene 6.6
    dimethyl carbonate 1.47
    n-octane 0.25
    formamide 0.84
    cyclopentanone 12.63
    2-pentanone 3.92
    anisole 12.96
    cyclopentyl methyl ether 9.53
    gamma-butyrolactone 11.19
    1-methoxy-2-propanol 2.9
    pyridine 11.88
    3-pentanone 4.19
    furfural 11.6
    n-dodecane 0.13
    diethylene glycol 1.61
    diisopropyl ether 1.06
    tert-amyl alcohol 1.54
    acetylacetone 4.58
    n-hexadecane 0.16
    acetophenone 10.11
    methyl propionate 3.25
    isopentyl acetate 8.4
    trichloroethylene 20.08
    n-nonanol 2.76
    cyclohexanol 1.52
    benzyl alcohol 4.47
    2-ethylhexanol 3.38
    isooctanol 2.97
    dipropyl ether 7.26
    1,2-dichlorobenzene 7.31
    ethyl lactate 2.31
    propylene carbonate 5.65
    n-methylformamide 1.78
    2-pentanol 0.73
    n-pentane 0.34
    1-propoxy-2-propanol 6.9
    1-methoxy-2-propyl acetate 9.99
    2-(2-methoxypropoxy) propanol 13.3
    mesitylene 1.9
    ε-caprolactone 12.55
    p-cymene 2.77
    epichlorohydrin 19.96
    1,1,1-trichloroethane 5.38
    2-aminoethanol 0.27
    morpholine-4-carbaldehyde 13.91
    sulfolane 15.36
    2,2,4-trimethylpentane 0.5
    2-methyltetrahydrofuran 14.41
    n-hexyl acetate 7.78
    isooctane 0.24
    2-(2-butoxyethoxy)ethanol 14.73
    sec-butyl acetate 5.14
    tert-butyl acetate 5.87
    decalin 0.74
    glycerin 0.29
    diglyme 31.36
    acrylic acid 0.89
    isopropyl myristate 3.27
    n-butyric acid 2.82
    acetyl acetate 2.39
    di(2-ethylhexyl) phthalate 4.8
    ethyl propionate 5.44
    nitromethane 3.0
    1,2-diethoxyethane 12.4
    benzonitrile 3.14
    trioctyl phosphate 2.39
    1-bromopropane 6.07
    gamma-valerolactone 21.62
    n-decanol 1.7
    triethyl phosphate 5.62
    4-methyl-2-pentanol 0.93
    propionitrile 1.09
    vinylene carbonate 5.48
    1,1,2-trichlorotrifluoroethane 8.01
    DMS 3.54
    cumene 3.33
    2-octanol 1.53
    2-hexanone 7.56
    octyl acetate 4.12
    limonene 3.73
    1,2-dimethoxyethane 16.94
    ethyl orthosilicate 7.04
    tributyl phosphate 2.89
    diacetone alcohol 4.39
    N,N-dimethylaniline 9.86
    acrylonitrile 1.16
    aniline 3.01
    1,3-propanediol 0.67
    bromobenzene 8.13
    dibromomethane 11.97
    1,1,2,2-tetrachloroethane 14.55
    2-methyl-cyclohexyl acetate 11.44
    tetrabutyl urea 4.94
    diisobutyl methanol 1.91
    2-phenylethanol 6.42
    styrene 4.81
    dioctyl adipate 7.44
    dimethyl sulfate 3.1
    ethyl butyrate 9.08
    methyl lactate 1.2
    butyl lactate 5.14
    diethyl carbonate 4.62
    propanediol butyl ether 4.12
    triethyl orthoformate 10.07
    p-tert-butyltoluene 2.59
    methyl 4-tert-butylbenzoate 13.52
    morpholine 10.67
    tert-butylamine 0.36
    n-dodecanol 1.04
    dimethoxymethane 6.34
    ethylene carbonate 3.81
    cyrene 14.14
    2-ethoxyethyl acetate 11.67
    2-ethylhexyl acetate 8.6
    1,2,4-trichlorobenzene 9.26
    4-methylpyridine 9.87
    dibutyl ether 4.82
    2,6-dimethyl-4-heptanol 1.91
    DEF 6.52
    dimethyl isosorbide 31.97
    tetrachloroethylene 8.68
    eugenol 11.85
    triacetin 9.58
    span 80 9.6
    1,4-butanediol 0.38
    1,1-dichloroethane 3.7
    2-methyl-1-pentanol 4.13
    methyl formate 1.36
    2-methyl-1-butanol 2.12
    n-decane 0.37
    butyronitrile 1.7
    3,7-dimethyl-1-octanol 2.47
    1-chlorooctane 2.15
    1-chlorotetradecane 0.6
    n-nonane 0.3
    undecane 0.21
    tert-butylcyclohexane 0.83
    cyclooctane 0.3
    cyclopentanol 1.24
    tetrahydropyran 10.79
    tert-amyl methyl ether 5.49
    2,5,8-trioxanonane 20.86
    1-hexene 3.23
    2-isopropoxyethanol 4.51
    2,2,2-trifluoroethanol 0.48
    methyl butyrate 7.21

    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