(2S,3S)-3-(3,4-Dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde

Overview IFRA Request a quote

  • Identifiers

    CAS number
    121620-06-2

    Molecular formula
    C18H18O6

    SMILES
    COC1=C(C=C(C=C1)[C@H]2[C@@H](OC3=C(O2)C=C(C=C3)C=O)CO)OC

    Safety labels

  • Odor profile

    Fragrance
    Vanilla 75.56%
    Sweet 63.97%
    Floral 51.89%
    Creamy 48.44%
    Powdery 44.15%
    Spicy 36.44%
    Balsamic 35.76%
    Milky 30.37%
    Aromatic 29.26%
    Phenolic 26.13%

     

    Flavor
    Bitter 77.44%
    Sweet 43.56%
    Vanilla 40.76%
    Woody 29.1%
    Powdery 27.97%
    Spice 23.83%
    Creamy 23.6%
    Flower 22.46%
    Faint 21.86%
    Balsam 21.83%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    7.46 (neutral)

    Molecular weight
    330.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    716°C

    Flash point

    • 195.19 ˚C est.

  • Synonyms

    • 3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
    • DTXSID401116840
    • (2S,3S)-3-(3,4-Dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
    • 1,4-Benzodioxin-6-carboxaldehyde, 3-(3,4-dimethoxyphenyl)-2,3-dihydro-2-(hydroxymethyl)-, trans-
    • 121620-06-2
    • 121620-06-2

  • Applications

    (2S,3S)-3-(3,4-Dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde (CAS 121620-06-2) is primarily used as a chiral building block and synthetic intermediate in organic synthesis for active pharmaceutical ingredients; it may also be evaluated as an intermediate for fragrance and flavor aroma compounds and can serve as a building block for cosmetic ingredients or scent-related components in the personal care sector; additionally, it can function as an intermediate in specialty polymers or functional materials development; in research and development, it is a potential precursor for chiral ligands or catalysts for asymmetric synthesis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.69
    methanol 6.51
    isopropanol 5.31
    water 0.18
    ethyl acetate 37.1
    n-propanol 6.03
    acetone 58.18
    n-butanol 5.28
    acetonitrile 50.34
    DMF 82.63
    toluene 5.18
    isobutanol 4.4
    1,4-dioxane 48.4
    methyl acetate 40.22
    THF 108.78
    2-butanone 33.63
    n-pentanol 5.6
    sec-butanol 5.88
    n-hexane 0.33
    ethylene glycol 9.63
    NMP 57.99
    cyclohexane 0.95
    DMSO 272.63
    n-butyl acetate 13.69
    n-octanol 4.84
    chloroform 51.74
    n-propyl acetate 23.25
    acetic acid 63.9
    dichloromethane 80.25
    cyclohexanone 42.03
    propylene glycol 5.03
    isopropyl acetate 21.75
    DMAc 119.98
    2-ethoxyethanol 40.06
    isopentanol 5.63
    n-heptane 0.98
    ethyl formate 25.67
    1,2-dichloroethane 51.6
    n-hexanol 4.95
    2-methoxyethanol 45.75
    isobutyl acetate 11.91
    tetrachloromethane 4.88
    n-pentyl acetate 11.62
    transcutol 76.73
    n-heptanol 4.93
    ethylbenzene 3.72
    MIBK 16.23
    2-propoxyethanol 30.93
    tert-butanol 9.43
    MTBE 10.64
    2-butoxyethanol 18.4
    propionic acid 20.3
    o-xylene 5.42
    formic acid 32.1
    diethyl ether 16.52
    m-xylene 4.01
    p-xylene 4.72
    chlorobenzene 11.38
    dimethyl carbonate 43.55
    n-octane 0.67
    formamide 69.06
    cyclopentanone 70.46
    2-pentanone 25.59
    anisole 16.04
    cyclopentyl methyl ether 22.76
    gamma-butyrolactone 94.93
    1-methoxy-2-propanol 29.67
    pyridine 31.13
    3-pentanone 25.79
    furfural 74.0
    n-dodecane 0.69
    diethylene glycol 37.71
    diisopropyl ether 4.98
    tert-amyl alcohol 8.28
    acetylacetone 64.4
    n-hexadecane 0.81
    acetophenone 23.16
    methyl propionate 37.49
    isopentyl acetate 13.94
    trichloroethylene 98.19
    n-nonanol 5.72
    cyclohexanol 8.97
    benzyl alcohol 14.38
    2-ethylhexanol 5.39
    isooctanol 4.92
    dipropyl ether 12.29
    1,2-dichlorobenzene 15.04
    ethyl lactate 20.23
    propylene carbonate 38.94
    n-methylformamide 39.59
    2-pentanol 4.68
    n-pentane 0.36
    1-propoxy-2-propanol 21.01
    1-methoxy-2-propyl acetate 31.83
    2-(2-methoxypropoxy) propanol 28.88
    mesitylene 3.02
    ε-caprolactone 37.83
    p-cymene 4.59
    epichlorohydrin 112.12
    1,1,1-trichloroethane 24.2
    2-aminoethanol 8.39
    morpholine-4-carbaldehyde 77.99
    sulfolane 120.45
    2,2,4-trimethylpentane 0.51
    2-methyltetrahydrofuran 30.61
    n-hexyl acetate 13.01
    isooctane 0.33
    2-(2-butoxyethoxy)ethanol 30.19
    sec-butyl acetate 13.81
    tert-butyl acetate 22.9
    decalin 0.81
    glycerin 19.15
    diglyme 77.61
    acrylic acid 28.64
    isopropyl myristate 7.82
    n-butyric acid 21.3
    acetyl acetate 42.8
    di(2-ethylhexyl) phthalate 9.53
    ethyl propionate 24.05
    nitromethane 200.19
    1,2-diethoxyethane 27.32
    benzonitrile 17.92
    trioctyl phosphate 6.69
    1-bromopropane 11.17
    gamma-valerolactone 80.89
    n-decanol 4.62
    triethyl phosphate 17.58
    4-methyl-2-pentanol 3.76
    propionitrile 22.97
    vinylene carbonate 39.29
    1,1,2-trichlorotrifluoroethane 75.26
    DMS 27.41
    cumene 3.04
    2-octanol 3.63
    2-hexanone 17.92
    octyl acetate 9.41
    limonene 6.2
    1,2-dimethoxyethane 70.4
    ethyl orthosilicate 14.9
    tributyl phosphate 9.02
    diacetone alcohol 27.4
    N,N-dimethylaniline 11.78
    acrylonitrile 41.35
    aniline 11.24
    1,3-propanediol 13.58
    bromobenzene 10.8
    dibromomethane 33.64
    1,1,2,2-tetrachloroethane 57.68
    2-methyl-cyclohexyl acetate 15.98
    tetrabutyl urea 13.44
    diisobutyl methanol 5.03
    2-phenylethanol 12.46
    styrene 4.81
    dioctyl adipate 15.97
    dimethyl sulfate 76.04
    ethyl butyrate 19.83
    methyl lactate 28.07
    butyl lactate 11.84
    diethyl carbonate 19.46
    propanediol butyl ether 13.24
    triethyl orthoformate 19.12
    p-tert-butyltoluene 4.17
    methyl 4-tert-butylbenzoate 23.29
    morpholine 48.03
    tert-butylamine 3.88
    n-dodecanol 3.82
    dimethoxymethane 71.0
    ethylene carbonate 34.24
    cyrene 36.48
    2-ethoxyethyl acetate 25.95
    2-ethylhexyl acetate 10.67
    1,2,4-trichlorobenzene 19.69
    4-methylpyridine 20.97
    dibutyl ether 9.47
    2,6-dimethyl-4-heptanol 5.03
    DEF 39.4
    dimethyl isosorbide 55.29
    tetrachloroethylene 35.9
    eugenol 21.93
    triacetin 34.44
    span 80 16.16
    1,4-butanediol 8.07
    1,1-dichloroethane 24.82
    2-methyl-1-pentanol 5.88
    methyl formate 49.01
    2-methyl-1-butanol 5.21
    n-decane 1.12
    butyronitrile 14.92
    3,7-dimethyl-1-octanol 5.66
    1-chlorooctane 4.02
    1-chlorotetradecane 2.14
    n-nonane 0.91
    undecane 0.84
    tert-butylcyclohexane 0.59
    cyclooctane 0.52
    cyclopentanol 11.45
    tetrahydropyran 26.29
    tert-amyl methyl ether 10.59
    2,5,8-trioxanonane 59.41
    1-hexene 1.61
    2-isopropoxyethanol 25.39
    2,2,2-trifluoroethanol 43.37
    methyl butyrate 27.3

    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