rel-(1R,2R,3R)-1-Ethyl-2,3-dihydro-4,5,7-trimethoxy-2-methyl-3-(2,4,5-trimethoxyphenyl)-1H-indene

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  • Identifiers

    CAS number
    80434-33-9

    Molecular formula
    C24H32O6

    SMILES
    CC[C@H]1[C@@H]([C@H](C2=C1C(=CC(=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC)C

    Safety labels

  • Odor profile

    Fragrance
    Spicy 58.97%
    Woody 48.64%
    Phenolic 42.3%
    Balsamic 33.56%
    Smoky 31.89%
    Vanilla 30.56%
    Floral 29.65%
    Powdery 28.38%
    Leathery 26.93%
    Dry 25.19%

     

    Flavor
    Bitter 73.39%
    Bland 24.98%
    Parsley 22.5%
    Cedarleaf 20.9%
    Eugenol 20.26%
    Carrot 20.09%
    Sweet-like 19.68%
    Green pepper 19.64%
    Ripe apricot 19.41%
    Lovage 19.25%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.2

    pKa est.
    6.09 (neutral)

    Molecular weight
    416.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    784°C

    Flash point

    • 171.03 ˚C est.

  • Synonyms

    • 80434-33-9
    • rel-(1R,2R,3R)-1-Ethyl-2,3-dihydro-4,5,7-trimethoxy-2-methyl-3-(2,4,5-trimethoxyphenyl)-1H-indene
    • RefChem:379044
    • gamma-Diasarone
    • Diasarone 2
    • (1S,2S,3S)-1-ETHYL-4,5,7-TRIMETHOXY-2-METHYL-3-(2,4,5-TRIMETHOXYPHENYL)-2,3-DIHYDRO-1H-INDENE
    • Rel-(1S,2S,3S)-1-ethyl-4,5,7-trimethoxy-2-methyl-3-(2,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene
    • -Diasarone
    • |A-Diasarone
    • Diasarone, gamma-
    • HX5LD59PRB
    • orb1682536
    • DTXSID701115784
    • AKOS032962398
    • FS-9047
    • CS-0024451
    • 2,3-Dihydro-4,5,7-trimethoxy-1-ethyl-2-methyl-3-(2,4,5-trimethoxyphenyl)indene
    • 1H-Indene, 1-ethyl-2,3-dihydro-4,5,7-trimethoxy-2-methyl-3-(2,4,5-trimethoxyphenyl)-, (1alpha,2beta,3alpha)-
    • 1H-Indene, 1-ethyl-2,3-dihydro-4,5,7-trimethoxy-2-methyl-3-(2,4,5-trimethoxyphenyl)-, (1R,2R,3R)-rel-
    • 80434-33-9

  • Applications

    rel-(1R,2R,3R)-1-Ethyl-2,3-dihydro-4,5,7-trimethoxy-2-methyl-3-(2,4,5-trimethoxyphenyl)-1H-indene (CAS 80434-33-9) is an aromatic indane derivative commonly used as a synthetic intermediate in pharmaceutical development, providing a stereochemically defined indane scaffold for medicinal chemistry workflows. It is also considered for fragrance applications as an odorant or fragrance precursor, with potential use in perfumery and cosmetics subject to regulatory limits. In industrial and research settings, it serves as a building block for the synthesis of more complex small molecules and can support process development and analytical studies. Additionally, it may be explored as a specialty building block in polymer or materials research, for example as a precursor to functionalized indane-containing monomers.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 28.49
    methanol 22.74
    isopropanol 21.5
    water 0.39
    ethyl acetate 116.67
    n-propanol 29.13
    acetone 111.12
    n-butanol 29.21
    acetonitrile 58.55
    DMF 97.38
    toluene 44.52
    isobutanol 25.58
    1,4-dioxane 133.11
    methyl acetate 101.54
    THF 174.71
    2-butanone 83.97
    n-pentanol 33.27
    sec-butanol 23.98
    n-hexane 4.28
    ethylene glycol 12.71
    NMP 173.78
    cyclohexane 11.7
    DMSO 96.6
    n-butyl acetate 73.6
    n-octanol 20.0
    chloroform 433.26
    n-propyl acetate 74.15
    acetic acid 127.44
    dichloromethane 413.77
    cyclohexanone 149.59
    propylene glycol 10.05
    isopropyl acetate 78.08
    DMAc 148.91
    2-ethoxyethanol 71.6
    isopentanol 33.53
    n-heptane 4.41
    ethyl formate 68.75
    1,2-dichloroethane 245.21
    n-hexanol 34.04
    2-methoxyethanol 71.9
    isobutyl acetate 60.17
    tetrachloromethane 101.28
    n-pentyl acetate 76.31
    transcutol 86.69
    n-heptanol 28.2
    ethylbenzene 29.63
    MIBK 54.88
    2-propoxyethanol 82.32
    tert-butanol 30.88
    MTBE 39.59
    2-butoxyethanol 68.07
    propionic acid 61.79
    o-xylene 36.47
    formic acid 41.02
    diethyl ether 53.57
    m-xylene 32.14
    p-xylene 45.13
    chlorobenzene 111.7
    dimethyl carbonate 84.79
    n-octane 3.02
    formamide 59.03
    cyclopentanone 170.12
    2-pentanone 73.44
    anisole 54.34
    cyclopentyl methyl ether 79.59
    gamma-butyrolactone 221.41
    1-methoxy-2-propanol 53.75
    pyridine 131.63
    3-pentanone 75.02
    furfural 198.58
    n-dodecane 2.48
    diethylene glycol 69.15
    diisopropyl ether 20.9
    tert-amyl alcohol 31.99
    acetylacetone 131.56
    n-hexadecane 2.95
    acetophenone 81.77
    methyl propionate 93.09
    isopentyl acetate 73.3
    trichloroethylene 478.77
    n-nonanol 21.94
    cyclohexanol 49.7
    benzyl alcohol 60.51
    2-ethylhexanol 29.37
    isooctanol 26.54
    dipropyl ether 30.68
    1,2-dichlorobenzene 130.06
    ethyl lactate 44.42
    propylene carbonate 144.14
    n-methylformamide 54.11
    2-pentanol 23.23
    n-pentane 4.31
    1-propoxy-2-propanol 49.47
    1-methoxy-2-propyl acetate 86.32
    2-(2-methoxypropoxy) propanol 49.83
    mesitylene 21.93
    ε-caprolactone 153.76
    p-cymene 25.91
    epichlorohydrin 259.08
    1,1,1-trichloroethane 246.17
    2-aminoethanol 18.78
    morpholine-4-carbaldehyde 157.08
    sulfolane 217.07
    2,2,4-trimethylpentane 4.51
    2-methyltetrahydrofuran 112.0
    n-hexyl acetate 62.01
    isooctane 2.59
    2-(2-butoxyethoxy)ethanol 59.02
    sec-butyl acetate 59.11
    tert-butyl acetate 74.99
    decalin 7.99
    glycerin 24.59
    diglyme 120.46
    acrylic acid 71.89
    isopropyl myristate 25.92
    n-butyric acid 86.06
    acetyl acetate 140.74
    di(2-ethylhexyl) phthalate 38.85
    ethyl propionate 68.32
    nitromethane 200.5
    1,2-diethoxyethane 57.22
    benzonitrile 79.14
    trioctyl phosphate 28.07
    1-bromopropane 82.92
    gamma-valerolactone 216.57
    n-decanol 16.19
    triethyl phosphate 51.47
    4-methyl-2-pentanol 19.22
    propionitrile 49.02
    vinylene carbonate 149.14
    1,1,2-trichlorotrifluoroethane 235.3
    DMS 83.29
    cumene 24.03
    2-octanol 18.5
    2-hexanone 61.6
    octyl acetate 34.92
    limonene 29.89
    1,2-dimethoxyethane 98.53
    ethyl orthosilicate 47.38
    tributyl phosphate 31.72
    diacetone alcohol 67.43
    N,N-dimethylaniline 43.17
    acrylonitrile 68.56
    aniline 55.76
    1,3-propanediol 34.96
    bromobenzene 122.18
    dibromomethane 233.83
    1,1,2,2-tetrachloroethane 345.39
    2-methyl-cyclohexyl acetate 68.26
    tetrabutyl urea 38.33
    diisobutyl methanol 17.86
    2-phenylethanol 65.92
    styrene 36.37
    dioctyl adipate 45.82
    dimethyl sulfate 133.76
    ethyl butyrate 63.24
    methyl lactate 50.93
    butyl lactate 49.08
    diethyl carbonate 57.82
    propanediol butyl ether 36.71
    triethyl orthoformate 52.42
    p-tert-butyltoluene 22.56
    methyl 4-tert-butylbenzoate 72.99
    morpholine 115.29
    tert-butylamine 17.81
    n-dodecanol 12.38
    dimethoxymethane 99.25
    ethylene carbonate 127.33
    cyrene 90.7
    2-ethoxyethyl acetate 109.75
    2-ethylhexyl acetate 65.17
    1,2,4-trichlorobenzene 147.85
    4-methylpyridine 105.18
    dibutyl ether 22.88
    2,6-dimethyl-4-heptanol 17.86
    DEF 99.19
    dimethyl isosorbide 102.13
    tetrachloroethylene 263.58
    eugenol 67.75
    triacetin 77.55
    span 80 42.14
    1,4-butanediol 23.16
    1,1-dichloroethane 170.6
    2-methyl-1-pentanol 40.13
    methyl formate 67.42
    2-methyl-1-butanol 31.46
    n-decane 4.12
    butyronitrile 47.3
    3,7-dimethyl-1-octanol 20.24
    1-chlorooctane 19.53
    1-chlorotetradecane 8.84
    n-nonane 3.55
    undecane 3.05
    tert-butylcyclohexane 5.92
    cyclooctane 4.44
    cyclopentanol 50.28
    tetrahydropyran 94.09
    tert-amyl methyl ether 38.45
    2,5,8-trioxanonane 81.85
    1-hexene 15.66
    2-isopropoxyethanol 61.1
    2,2,2-trifluoroethanol 99.92
    methyl butyrate 80.61

    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