(1R)-1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol

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  • Identifiers

    CAS number
    213466-88-7

    Molecular formula
    C9H12O4

    SMILES
    COC1=C(C=C(C=C1)[C@H](CO)O)O

    Safety labels

  • Odor profile

    Fragrance
    Vanilla 71.89%
    Sweet 58.46%
    Creamy 45.5%
    Balsamic 42.99%
    Odorless 41.5%
    Phenolic 37.97%
    Milky 37.46%
    Powdery 32.83%
    Caramellic 32.1%
    Dairy 28.66%

     

    Flavor
    Sweet 56.14%
    Bitter 42.44%
    Odorless 39.99%
    Vanilla 33.29%
    Mild 31.85%
    Creamy 28.42%
    Sweet-like 25.78%
    Powdery 25.37%
    Bland 24.86%
    Phenolic 23.78%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.7

    pKa est.
    8.33 (weak base)

    Molecular weight
    184.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    383°C

    Flash point

    • 183.97 ˚C est.

  • Synonyms

    • 213466-88-7
    • (1R)-1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol
    • RefChem:204887
    • (1R)-1-(3-hydroxy-4-methoxyphenyl)ethane-1,2-diol
    • DTXSID201232917
    • 213466-88-7

  • Applications

    (1R)-1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol (CAS 213466-88-7) is predominantly used as a chiral building block and intermediate in organic synthesis, with applications including: 1) pharmaceutical synthesis as a key chiral building block for active pharmaceutical ingredients and medicinal intermediates; 2) agrochemical synthesis as a precursor to chiral agrochemical actives; 3) fragrance and flavor industries as an aroma intermediate derived from a substituted phenyl diol; 4) cosmetics and personal care as a starting material for fragrance compounds and functional polyols in formulation; 5) polymers and resins as a polyol component for specialty polyurethanes or epoxy resins.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 75.94
    methanol 198.36
    isopropanol 36.1
    water 17.62
    ethyl acetate 21.81
    n-propanol 46.36
    acetone 36.03
    n-butanol 29.94
    acetonitrile 11.77
    DMF 421.57
    toluene 1.77
    isobutanol 19.47
    1,4-dioxane 79.78
    methyl acetate 28.4
    THF 124.81
    2-butanone 19.42
    n-pentanol 13.16
    sec-butanol 24.37
    n-hexane 0.24
    ethylene glycol 248.73
    NMP 178.27
    cyclohexane 1.05
    DMSO 815.85
    n-butyl acetate 9.79
    n-octanol 11.29
    chloroform 2.84
    n-propyl acetate 13.22
    acetic acid 207.63
    dichloromethane 4.62
    cyclohexanone 28.76
    propylene glycol 114.03
    isopropyl acetate 12.42
    DMAc 257.74
    2-ethoxyethanol 149.39
    isopentanol 23.06
    n-heptane 1.01
    ethyl formate 24.36
    1,2-dichloroethane 7.71
    n-hexanol 16.86
    2-methoxyethanol 342.67
    isobutyl acetate 5.76
    tetrachloromethane 1.65
    n-pentyl acetate 8.34
    transcutol 197.62
    n-heptanol 12.57
    ethylbenzene 1.63
    MIBK 16.07
    2-propoxyethanol 72.87
    tert-butanol 92.63
    MTBE 23.12
    2-butoxyethanol 39.06
    propionic acid 61.52
    o-xylene 3.62
    formic acid 515.62
    diethyl ether 13.43
    m-xylene 2.96
    p-xylene 1.87
    chlorobenzene 2.41
    dimethyl carbonate 34.66
    n-octane 0.55
    formamide 677.42
    cyclopentanone 55.2
    2-pentanone 18.17
    anisole 14.53
    cyclopentyl methyl ether 26.72
    gamma-butyrolactone 104.49
    1-methoxy-2-propanol 152.28
    pyridine 16.23
    3-pentanone 11.96
    furfural 93.96
    n-dodecane 0.5
    diethylene glycol 156.29
    diisopropyl ether 4.25
    tert-amyl alcohol 52.01
    acetylacetone 44.13
    n-hexadecane 0.54
    acetophenone 17.68
    methyl propionate 31.8
    isopentyl acetate 10.47
    trichloroethylene 12.02
    n-nonanol 10.73
    cyclohexanol 22.5
    benzyl alcohol 19.32
    2-ethylhexanol 9.05
    isooctanol 10.18
    dipropyl ether 9.49
    1,2-dichlorobenzene 4.43
    ethyl lactate 28.73
    propylene carbonate 37.78
    n-methylformamide 218.3
    2-pentanol 14.43
    n-pentane 0.46
    1-propoxy-2-propanol 40.88
    1-methoxy-2-propyl acetate 28.88
    2-(2-methoxypropoxy) propanol 48.97
    mesitylene 3.03
    ε-caprolactone 34.88
    p-cymene 3.52
    epichlorohydrin 67.83
    1,1,1-trichloroethane 3.38
    2-aminoethanol 202.06
    morpholine-4-carbaldehyde 180.31
    sulfolane 194.67
    2,2,4-trimethylpentane 0.72
    2-methyltetrahydrofuran 38.14
    n-hexyl acetate 13.62
    isooctane 0.53
    2-(2-butoxyethoxy)ethanol 63.1
    sec-butyl acetate 7.47
    tert-butyl acetate 25.42
    decalin 0.63
    glycerin 300.01
    diglyme 123.12
    acrylic acid 87.82
    isopropyl myristate 6.57
    n-butyric acid 44.37
    acetyl acetate 18.53
    di(2-ethylhexyl) phthalate 10.41
    ethyl propionate 13.45
    nitromethane 284.51
    1,2-diethoxyethane 24.63
    benzonitrile 8.19
    trioctyl phosphate 8.51
    1-bromopropane 2.04
    gamma-valerolactone 105.69
    n-decanol 8.03
    triethyl phosphate 12.64
    4-methyl-2-pentanol 10.58
    propionitrile 9.52
    vinylene carbonate 34.56
    1,1,2-trichlorotrifluoroethane 121.82
    DMS 19.14
    cumene 2.08
    2-octanol 6.96
    2-hexanone 9.63
    octyl acetate 9.24
    limonene 5.51
    1,2-dimethoxyethane 122.63
    ethyl orthosilicate 11.07
    tributyl phosphate 8.55
    diacetone alcohol 67.07
    N,N-dimethylaniline 13.81
    acrylonitrile 20.94
    aniline 11.15
    1,3-propanediol 173.04
    bromobenzene 1.52
    dibromomethane 2.33
    1,1,2,2-tetrachloroethane 11.17
    2-methyl-cyclohexyl acetate 12.79
    tetrabutyl urea 14.37
    diisobutyl methanol 8.07
    2-phenylethanol 16.62
    styrene 1.74
    dioctyl adipate 13.57
    dimethyl sulfate 91.97
    ethyl butyrate 11.63
    methyl lactate 65.68
    butyl lactate 16.45
    diethyl carbonate 10.72
    propanediol butyl ether 43.5
    triethyl orthoformate 13.03
    p-tert-butyltoluene 4.08
    methyl 4-tert-butylbenzoate 28.31
    morpholine 111.56
    tert-butylamine 24.74
    n-dodecanol 6.12
    dimethoxymethane 150.27
    ethylene carbonate 25.93
    cyrene 61.58
    2-ethoxyethyl acetate 20.65
    2-ethylhexyl acetate 6.95
    1,2,4-trichlorobenzene 6.74
    4-methylpyridine 10.13
    dibutyl ether 6.96
    2,6-dimethyl-4-heptanol 8.07
    DEF 53.35
    dimethyl isosorbide 69.63
    tetrachloroethylene 11.14
    eugenol 29.98
    triacetin 26.64
    span 80 33.24
    1,4-butanediol 62.4
    1,1-dichloroethane 2.09
    2-methyl-1-pentanol 12.17
    methyl formate 137.83
    2-methyl-1-butanol 20.05
    n-decane 0.77
    butyronitrile 7.7
    3,7-dimethyl-1-octanol 10.52
    1-chlorooctane 2.97
    1-chlorotetradecane 1.47
    n-nonane 0.66
    undecane 0.6
    tert-butylcyclohexane 0.6
    cyclooctane 0.59
    cyclopentanol 30.18
    tetrahydropyran 24.18
    tert-amyl methyl ether 19.75
    2,5,8-trioxanonane 93.39
    1-hexene 0.88
    2-isopropoxyethanol 62.67
    2,2,2-trifluoroethanol 101.95
    methyl butyrate 18.62

    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