rel-(I+/-S)-I+/--[(1R)-1-[4-[(1E)-3-Hydroxy-1-propen-1-yl]-2,6-dimethoxyphenoxy]ethyl]-3,4,5-trimethoxybenzenemethanol

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  • Identifiers

    CAS number
    114892-44-3

    Molecular formula
    C23H30O8

    SMILES
    C[C@H]([C@H](C1=CC(=C(C(=C1)OC)OC)OC)O)OC2=C(C=C(C=C2OC)/C=C/CO)OC

    Safety labels

  • Odor profile

    Fragrance
    Vanilla 53.45%
    Floral 46.12%
    Balsamic 39.51%
    Spicy 35.43%
    Fruity 35.01%
    Powdery 34.76%
    Sweet 33.93%
    Odorless 32.62%
    Creamy 28.75%
    Woody 27.56%

     

    Flavor
    Bitter 54.62%
    Bland 29.73%
    Odorless 25.45%
    Sweet-like 21.88%
    Mild 21.88%
    Parsley 21.79%
    Eugenol 20.49%
    Ethyl benzoate 19.53%
    Heather 19.41%
    Cedarleaf 19.34%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    7.07 (neutral)

    Molecular weight
    434.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    925°C

    Flash point

    • 207.03 ˚C est.

  • Synonyms

    • DTXSID501107771
    • 114892-44-3
    • rel-(I+/-S)-I+/--[(1R)-1-[4-[(1E)-3-Hydroxy-1-propen-1-yl]-2,6-dimethoxyphenoxy]ethyl]-3,4,5-trimethoxybenzenemethanol
    • 114892-44-3

  • Applications

    rel-(I+/-S)-I+/--[(1R)-1-[4-[(1E)-3-Hydroxy-1-propen-1-yl]-2,6-dimethoxyphenoxy]ethyl]-3,4,5-trimethoxybenzenemethanol (CAS number: 114892-44-3) is a specialty chemical that can function as an intermediate and building block in several industrial pathways. In fragrance and perfumery, it is evaluated as a precursor to aroma materials and complex fragrance components. In cosmetics and personal care, it may serve as a fragrance ingredient intermediate or scaffold for formulation. It also supports use as a chiral building block in pharmaceutical synthesis research, and as a functional intermediate for polymers and coatings/resins in specialty plastics and paint formulations; actual use depends on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 12.05
    methanol 12.4
    isopropanol 9.45
    water 0.28
    ethyl acetate 42.93
    n-propanol 13.95
    acetone 50.97
    n-butanol 10.9
    acetonitrile 25.19
    DMF 55.28
    toluene 9.7
    isobutanol 9.01
    1,4-dioxane 55.8
    methyl acetate 43.52
    THF 92.63
    2-butanone 38.88
    n-pentanol 12.15
    sec-butanol 11.7
    n-hexane 1.51
    ethylene glycol 9.93
    NMP 103.88
    cyclohexane 4.19
    DMSO 158.3
    n-butyl acetate 16.6
    n-octanol 7.68
    chloroform 92.85
    n-propyl acetate 22.28
    acetic acid 60.46
    dichloromethane 107.92
    cyclohexanone 67.3
    propylene glycol 8.55
    isopropyl acetate 19.75
    DMAc 97.33
    2-ethoxyethanol 39.29
    isopentanol 8.82
    n-heptane 2.01
    ethyl formate 28.76
    1,2-dichloroethane 62.47
    n-hexanol 9.86
    2-methoxyethanol 39.89
    isobutyl acetate 11.72
    tetrachloromethane 17.73
    n-pentyl acetate 17.97
    transcutol 37.91
    n-heptanol 8.85
    ethylbenzene 6.75
    MIBK 13.7
    2-propoxyethanol 29.82
    tert-butanol 11.54
    MTBE 12.03
    2-butoxyethanol 23.27
    propionic acid 34.82
    o-xylene 8.37
    formic acid 27.65
    diethyl ether 18.62
    m-xylene 5.59
    p-xylene 8.31
    chlorobenzene 19.61
    dimethyl carbonate 38.84
    n-octane 1.27
    formamide 46.32
    cyclopentanone 92.16
    2-pentanone 26.82
    anisole 15.41
    cyclopentyl methyl ether 26.68
    gamma-butyrolactone 111.62
    1-methoxy-2-propanol 27.13
    pyridine 48.66
    3-pentanone 30.63
    furfural 76.02
    n-dodecane 0.98
    diethylene glycol 30.45
    diisopropyl ether 4.79
    tert-amyl alcohol 12.78
    acetylacetone 49.1
    n-hexadecane 1.11
    acetophenone 26.5
    methyl propionate 44.54
    isopentyl acetate 13.72
    trichloroethylene 120.49
    n-nonanol 8.46
    cyclohexanol 18.7
    benzyl alcohol 18.3
    2-ethylhexanol 7.73
    isooctanol 7.31
    dipropyl ether 11.52
    1,2-dichlorobenzene 21.72
    ethyl lactate 19.46
    propylene carbonate 50.3
    n-methylformamide 35.28
    2-pentanol 7.89
    n-pentane 1.56
    1-propoxy-2-propanol 18.69
    1-methoxy-2-propyl acetate 24.46
    2-(2-methoxypropoxy) propanol 19.59
    mesitylene 3.63
    ε-caprolactone 61.69
    p-cymene 5.46
    epichlorohydrin 101.51
    1,1,1-trichloroethane 37.68
    2-aminoethanol 13.25
    morpholine-4-carbaldehyde 74.13
    sulfolane 167.25
    2,2,4-trimethylpentane 1.11
    2-methyltetrahydrofuran 45.46
    n-hexyl acetate 16.76
    isooctane 0.5
    2-(2-butoxyethoxy)ethanol 23.0
    sec-butyl acetate 13.44
    tert-butyl acetate 18.58
    decalin 1.89
    glycerin 20.33
    diglyme 49.59
    acrylic acid 42.44
    isopropyl myristate 7.29
    n-butyric acid 32.26
    acetyl acetate 40.88
    di(2-ethylhexyl) phthalate 10.27
    ethyl propionate 23.99
    nitromethane 110.45
    1,2-diethoxyethane 18.62
    benzonitrile 18.78
    trioctyl phosphate 8.12
    1-bromopropane 20.57
    gamma-valerolactone 97.61
    n-decanol 6.38
    triethyl phosphate 14.67
    4-methyl-2-pentanol 4.67
    propionitrile 19.02
    vinylene carbonate 48.63
    1,1,2-trichlorotrifluoroethane 107.27
    DMS 26.06
    cumene 4.83
    2-octanol 5.93
    2-hexanone 21.31
    octyl acetate 10.42
    limonene 7.91
    1,2-dimethoxyethane 49.77
    ethyl orthosilicate 12.52
    tributyl phosphate 8.88
    diacetone alcohol 23.8
    N,N-dimethylaniline 12.71
    acrylonitrile 28.89
    aniline 16.3
    1,3-propanediol 17.88
    bromobenzene 18.46
    dibromomethane 58.31
    1,1,2,2-tetrachloroethane 91.8
    2-methyl-cyclohexyl acetate 16.54
    tetrabutyl urea 12.82
    diisobutyl methanol 4.41
    2-phenylethanol 15.41
    styrene 7.67
    dioctyl adipate 14.84
    dimethyl sulfate 74.59
    ethyl butyrate 17.98
    methyl lactate 32.14
    butyl lactate 15.32
    diethyl carbonate 15.8
    propanediol butyl ether 16.11
    triethyl orthoformate 15.21
    p-tert-butyltoluene 4.6
    methyl 4-tert-butylbenzoate 23.79
    morpholine 56.26
    tert-butylamine 5.79
    n-dodecanol 4.84
    dimethoxymethane 48.64
    ethylene carbonate 41.68
    cyrene 39.86
    2-ethoxyethyl acetate 28.69
    2-ethylhexyl acetate 11.78
    1,2,4-trichlorobenzene 29.0
    4-methylpyridine 30.5
    dibutyl ether 8.51
    2,6-dimethyl-4-heptanol 4.41
    DEF 41.64
    dimethyl isosorbide 37.54
    tetrachloroethylene 69.05
    eugenol 20.49
    triacetin 28.61
    span 80 16.6
    1,4-butanediol 12.91
    1,1-dichloroethane 34.41
    2-methyl-1-pentanol 10.79
    methyl formate 39.22
    2-methyl-1-butanol 10.26
    n-decane 1.76
    butyronitrile 14.34
    3,7-dimethyl-1-octanol 6.38
    1-chlorooctane 6.07
    1-chlorotetradecane 2.68
    n-nonane 1.54
    undecane 1.25
    tert-butylcyclohexane 1.21
    cyclooctane 1.64
    cyclopentanol 24.34
    tetrahydropyran 40.3
    tert-amyl methyl ether 12.42
    2,5,8-trioxanonane 34.28
    1-hexene 4.55
    2-isopropoxyethanol 25.03
    2,2,2-trifluoroethanol 44.76
    methyl butyrate 27.28

    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