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

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  • Identifiers

    CAS number
    114912-33-3

    Molecular formula
    C22H28O7

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

    Safety labels

  • Odor profile

    Fragrance
    Vanilla 61.53%
    Floral 45.05%
    Balsamic 42.37%
    Sweet 42.23%
    Powdery 36.99%
    Spicy 36.98%
    Creamy 33.58%
    Fruity 32.83%
    Odorless 31.43%
    Milky 26.23%

     

    Flavor
    Bitter 55.28%
    Bland 27.65%
    Odorless 25.58%
    Mild 22.13%
    Sweet-like 21.64%
    Parsley 21.26%
    Eugenol 20.12%
    Ethyl benzoate 19.72%
    Heather 19.41%
    Aniseed 19.23%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    7.39 (neutral)

    Molecular weight
    404.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    807°C

    Flash point

    • 207.57 ˚C est.

  • Synonyms

    • DTXSID501108967
    • 114912-33-3
    • rel-(I+/-S)-I+/--[(1R)-1-[4-[(1E)-3-Hydroxy-1-propen-1-yl]-2,6-dimethoxyphenoxy]ethyl]-3,4-dimethoxybenzenemethanol
    • 114912-33-3

  • Applications

    rel-(I+/-S)-I+/--[(1R)-1-[4-[(1E)-3-Hydroxy-1-propen-1-yl]-2,6-dimethoxyphenoxy]ethyl]-3,4-dimethoxybenzenemethanol (CAS 114912-33-3) is typically handled as a synthetic building block in fine chemicals and fragrance-related chemistry, where it can serve as an intermediate for the preparation of aroma compounds and fragrance fixatives; it may also be explored as a precursor for cosmetic and personal care formulations, acting as a fragrance component or odorant modifier, and as a potential polymer or coating additive in industrial materials where aromatic, methoxy-substituted phenyl structures are valuable. It may be evaluated for use in coatings, inks, or related polymers as a crosslinking or stabilizing agent, and for pharmaceutical R&D as a synthetic intermediate guiding the construction of more complex bioactive scaffolds, with handling and use subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 13.05
    methanol 13.53
    isopropanol 11.57
    water 0.26
    ethyl acetate 52.41
    n-propanol 16.05
    acetone 70.64
    n-butanol 12.69
    acetonitrile 32.58
    DMF 66.9
    toluene 10.52
    isobutanol 10.58
    1,4-dioxane 69.71
    methyl acetate 52.27
    THF 138.84
    2-butanone 47.49
    n-pentanol 14.01
    sec-butanol 14.55
    n-hexane 1.81
    ethylene glycol 11.09
    NMP 103.19
    cyclohexane 5.3
    DMSO 246.14
    n-butyl acetate 18.53
    n-octanol 9.3
    chloroform 115.67
    n-propyl acetate 25.65
    acetic acid 73.52
    dichloromethane 142.18
    cyclohexanone 77.56
    propylene glycol 10.7
    isopropyl acetate 24.6
    DMAc 118.2
    2-ethoxyethanol 47.68
    isopentanol 10.82
    n-heptane 2.42
    ethyl formate 31.26
    1,2-dichloroethane 82.49
    n-hexanol 11.73
    2-methoxyethanol 48.49
    isobutyl acetate 13.71
    tetrachloromethane 19.45
    n-pentyl acetate 19.96
    transcutol 52.87
    n-heptanol 10.54
    ethylbenzene 7.58
    MIBK 17.35
    2-propoxyethanol 35.86
    tert-butanol 16.38
    MTBE 17.23
    2-butoxyethanol 27.03
    propionic acid 38.94
    o-xylene 9.68
    formic acid 29.91
    diethyl ether 25.58
    m-xylene 6.3
    p-xylene 9.1
    chlorobenzene 21.88
    dimethyl carbonate 45.92
    n-octane 1.53
    formamide 53.62
    cyclopentanone 109.95
    2-pentanone 33.44
    anisole 19.72
    cyclopentyl methyl ether 33.84
    gamma-butyrolactone 126.46
    1-methoxy-2-propanol 34.21
    pyridine 51.8
    3-pentanone 36.88
    furfural 82.14
    n-dodecane 1.2
    diethylene glycol 36.18
    diisopropyl ether 6.65
    tert-amyl alcohol 17.01
    acetylacetone 62.14
    n-hexadecane 1.36
    acetophenone 30.85
    methyl propionate 51.59
    isopentyl acetate 16.83
    trichloroethylene 142.95
    n-nonanol 10.24
    cyclohexanol 22.67
    benzyl alcohol 20.54
    2-ethylhexanol 9.22
    isooctanol 9.17
    dipropyl ether 14.98
    1,2-dichlorobenzene 24.59
    ethyl lactate 23.16
    propylene carbonate 54.33
    n-methylformamide 38.23
    2-pentanol 9.79
    n-pentane 1.95
    1-propoxy-2-propanol 22.9
    1-methoxy-2-propyl acetate 29.88
    2-(2-methoxypropoxy) propanol 25.75
    mesitylene 4.41
    ε-caprolactone 66.71
    p-cymene 6.51
    epichlorohydrin 122.9
    1,1,1-trichloroethane 47.71
    2-aminoethanol 15.26
    morpholine-4-carbaldehyde 81.9
    sulfolane 191.43
    2,2,4-trimethylpentane 1.49
    2-methyltetrahydrofuran 57.71
    n-hexyl acetate 19.57
    isooctane 0.68
    2-(2-butoxyethoxy)ethanol 28.76
    sec-butyl acetate 15.99
    tert-butyl acetate 24.59
    decalin 2.33
    glycerin 25.42
    diglyme 65.79
    acrylic acid 46.35
    isopropyl myristate 8.94
    n-butyric acid 36.67
    acetyl acetate 50.19
    di(2-ethylhexyl) phthalate 12.02
    ethyl propionate 28.36
    nitromethane 139.76
    1,2-diethoxyethane 23.93
    benzonitrile 21.79
    trioctyl phosphate 9.49
    1-bromopropane 25.5
    gamma-valerolactone 105.44
    n-decanol 7.75
    triethyl phosphate 18.18
    4-methyl-2-pentanol 6.1
    propionitrile 23.39
    vinylene carbonate 51.72
    1,1,2-trichlorotrifluoroethane 116.5
    DMS 31.65
    cumene 5.64
    2-octanol 7.25
    2-hexanone 24.58
    octyl acetate 12.48
    limonene 9.64
    1,2-dimethoxyethane 63.91
    ethyl orthosilicate 15.72
    tributyl phosphate 10.41
    diacetone alcohol 30.71
    N,N-dimethylaniline 15.7
    acrylonitrile 34.7
    aniline 19.79
    1,3-propanediol 20.29
    bromobenzene 21.08
    dibromomethane 76.11
    1,1,2,2-tetrachloroethane 112.55
    2-methyl-cyclohexyl acetate 20.24
    tetrabutyl urea 15.12
    diisobutyl methanol 5.92
    2-phenylethanol 17.81
    styrene 8.73
    dioctyl adipate 18.16
    dimethyl sulfate 87.92
    ethyl butyrate 21.05
    methyl lactate 37.57
    butyl lactate 17.5
    diethyl carbonate 19.27
    propanediol butyl ether 19.27
    triethyl orthoformate 18.85
    p-tert-butyltoluene 5.65
    methyl 4-tert-butylbenzoate 28.42
    morpholine 69.64
    tert-butylamine 8.1
    n-dodecanol 5.95
    dimethoxymethane 61.52
    ethylene carbonate 45.9
    cyrene 45.07
    2-ethoxyethyl acetate 33.18
    2-ethylhexyl acetate 13.98
    1,2,4-trichlorobenzene 32.53
    4-methylpyridine 33.44
    dibutyl ether 10.63
    2,6-dimethyl-4-heptanol 5.92
    DEF 47.78
    dimethyl isosorbide 46.01
    tetrachloroethylene 79.85
    eugenol 24.35
    triacetin 35.06
    span 80 20.66
    1,4-butanediol 14.39
    1,1-dichloroethane 44.2
    2-methyl-1-pentanol 13.0
    methyl formate 44.4
    2-methyl-1-butanol 12.21
    n-decane 2.15
    butyronitrile 17.68
    3,7-dimethyl-1-octanol 7.94
    1-chlorooctane 7.33
    1-chlorotetradecane 3.25
    n-nonane 1.84
    undecane 1.54
    tert-butylcyclohexane 1.55
    cyclooctane 2.0
    cyclopentanol 29.09
    tetrahydropyran 51.32
    tert-amyl methyl ether 16.8
    2,5,8-trioxanonane 45.47
    1-hexene 5.52
    2-isopropoxyethanol 30.47
    2,2,2-trifluoroethanol 52.47
    methyl butyrate 31.83

    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