Isoyatein

Overview IFRA Request a quote

  • Identifiers

    CAS number
    101751-72-8

    Molecular formula
    C22H24O7

    SMILES
    COC1=CC(=CC(=C1OC)OC)C[C@H]2COC(=O)[C@@H]2CC3=CC4=C(C=C3)OCO4

    Safety labels

  • Odor profile

    Fragrance
    Spicy 50.69%
    Floral 48.24%
    Vanilla 42.65%
    Sweet 39.88%
    Powdery 31.52%
    Balsamic 29.9%
    Woody 27.03%
    Warm 24.55%
    Creamy 23.07%
    Fruity 22.98%

     

    Flavor
    Bitter 83.93%
    Bland 27.88%
    Parsley 22.22%
    Cedarleaf 21.25%
    Sweet-like 20.59%
    Lovage 20.17%
    Eugenol 19.83%
    Ripe apricot 19.24%
    Carrot 18.9%
    Red fruit 18.77%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    6.22 (neutral)

    Molecular weight
    400.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    781°C

    Flash point

    • 169.67 ˚C est.

  • Synonyms

    • Isoyatein
    • SCHEMBL29477334
    • CHEBI:175196
    • DTXSID901117429
    • (3R,4R)-3-[(2H-1,3-benzodioxol-5-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
    • 101751-72-8
    • (3R,4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
    • (3R,4R)-3-(1,3-Benzodioxol-5-ylmethyl)dihydro-4-[(3,4,5-trimethoxyphenyl)methyl]-2(3H)-furanone
    • 101751-72-8

  • Applications

    Isoyatein (CAS 101751-72-8) may find applications across several sectors, including as an odorant/fragrance ingredient in perfumery, as a fragrance component or potential fixative in cosmetics and personal care, as a solvent or intermediate in organic synthesis for industrial manufacturing, as an intermediate in pharmaceutical or agrochemical research, and as a specialty additive in coatings, paints, and inks.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6.25
    methanol 8.31
    isopropanol 5.22
    water 0.14
    ethyl acetate 10.39
    n-propanol 5.5
    acetone 29.11
    n-butanol 5.25
    acetonitrile 17.81
    DMF 26.58
    toluene 3.9
    isobutanol 4.62
    1,4-dioxane 25.98
    methyl acetate 13.12
    THF 42.47
    2-butanone 16.8
    n-pentanol 6.35
    sec-butanol 4.49
    n-hexane 0.14
    ethylene glycol 5.59
    NMP 16.29
    cyclohexane 0.48
    DMSO 77.36
    n-butyl acetate 8.57
    n-octanol 7.83
    chloroform 47.28
    n-propyl acetate 9.98
    acetic acid 25.68
    dichloromethane 41.9
    cyclohexanone 28.51
    propylene glycol 3.53
    isopropyl acetate 8.94
    DMAc 40.54
    2-ethoxyethanol 23.77
    isopentanol 6.54
    n-heptane 0.32
    ethyl formate 13.2
    1,2-dichloroethane 21.29
    n-hexanol 5.97
    2-methoxyethanol 25.71
    isobutyl acetate 8.74
    tetrachloromethane 5.05
    n-pentyl acetate 12.82
    transcutol 39.14
    n-heptanol 7.72
    ethylbenzene 2.21
    MIBK 11.35
    2-propoxyethanol 23.57
    tert-butanol 7.6
    MTBE 4.07
    2-butoxyethanol 23.04
    propionic acid 9.56
    o-xylene 2.79
    formic acid 16.55
    diethyl ether 4.53
    m-xylene 2.57
    p-xylene 3.53
    chlorobenzene 8.65
    dimethyl carbonate 12.26
    n-octane 0.43
    formamide 27.46
    cyclopentanone 36.42
    2-pentanone 12.56
    anisole 6.82
    cyclopentyl methyl ether 6.76
    gamma-butyrolactone 35.8
    1-methoxy-2-propanol 16.35
    pyridine 20.84
    3-pentanone 9.23
    furfural 35.16
    n-dodecane 0.6
    diethylene glycol 28.02
    diisopropyl ether 1.68
    tert-amyl alcohol 5.96
    acetylacetone 27.1
    n-hexadecane 0.69
    acetophenone 12.76
    methyl propionate 9.64
    isopentyl acetate 10.24
    trichloroethylene 46.05
    n-nonanol 8.73
    cyclohexanol 5.88
    benzyl alcohol 11.51
    2-ethylhexanol 4.69
    isooctanol 7.48
    dipropyl ether 3.92
    1,2-dichlorobenzene 10.14
    ethyl lactate 10.42
    propylene carbonate 17.77
    n-methylformamide 15.77
    2-pentanol 3.12
    n-pentane 0.14
    1-propoxy-2-propanol 13.93
    1-methoxy-2-propyl acetate 14.57
    2-(2-methoxypropoxy) propanol 20.97
    mesitylene 1.74
    ε-caprolactone 19.3
    p-cymene 2.96
    epichlorohydrin 44.09
    1,1,1-trichloroethane 16.69
    2-aminoethanol 6.72
    morpholine-4-carbaldehyde 29.35
    sulfolane 41.29
    2,2,4-trimethylpentane 0.21
    2-methyltetrahydrofuran 11.57
    n-hexyl acetate 13.83
    isooctane 0.16
    2-(2-butoxyethoxy)ethanol 25.9
    sec-butyl acetate 6.06
    tert-butyl acetate 10.32
    decalin 0.37
    glycerin 11.38
    diglyme 46.26
    acrylic acid 13.47
    isopropyl myristate 7.03
    n-butyric acid 13.3
    acetyl acetate 13.62
    di(2-ethylhexyl) phthalate 10.76
    ethyl propionate 7.31
    nitromethane 56.22
    1,2-diethoxyethane 13.78
    benzonitrile 16.85
    trioctyl phosphate 8.04
    1-bromopropane 5.87
    gamma-valerolactone 47.72
    n-decanol 6.6
    triethyl phosphate 7.43
    4-methyl-2-pentanol 3.39
    propionitrile 12.8
    vinylene carbonate 20.97
    1,1,2-trichlorotrifluoroethane 39.06
    DMS 12.55
    cumene 2.03
    2-octanol 5.55
    2-hexanone 12.36
    octyl acetate 9.35
    limonene 3.06
    1,2-dimethoxyethane 30.91
    ethyl orthosilicate 6.83
    tributyl phosphate 8.79
    diacetone alcohol 16.92
    N,N-dimethylaniline 5.1
    acrylonitrile 21.5
    aniline 6.29
    1,3-propanediol 12.46
    bromobenzene 7.92
    dibromomethane 21.05
    1,1,2,2-tetrachloroethane 33.74
    2-methyl-cyclohexyl acetate 9.9
    tetrabutyl urea 13.4
    diisobutyl methanol 3.45
    2-phenylethanol 12.85
    styrene 2.48
    dioctyl adipate 12.61
    dimethyl sulfate 19.32
    ethyl butyrate 7.8
    methyl lactate 11.08
    butyl lactate 13.04
    diethyl carbonate 7.4
    propanediol butyl ether 16.22
    triethyl orthoformate 7.87
    p-tert-butyltoluene 2.45
    methyl 4-tert-butylbenzoate 18.2
    morpholine 20.62
    tert-butylamine 2.87
    n-dodecanol 5.03
    dimethoxymethane 25.24
    ethylene carbonate 17.89
    cyrene 23.4
    2-ethoxyethyl acetate 20.84
    2-ethylhexyl acetate 7.61
    1,2,4-trichlorobenzene 12.11
    4-methylpyridine 13.63
    dibutyl ether 6.46
    2,6-dimethyl-4-heptanol 3.45
    DEF 12.54
    dimethyl isosorbide 29.74
    tetrachloroethylene 22.2
    eugenol 21.15
    triacetin 20.73
    span 80 15.25
    1,4-butanediol 8.7
    1,1-dichloroethane 14.69
    2-methyl-1-pentanol 6.65
    methyl formate 17.77
    2-methyl-1-butanol 5.14
    n-decane 0.92
    butyronitrile 10.61
    3,7-dimethyl-1-octanol 6.73
    1-chlorooctane 4.01
    1-chlorotetradecane 1.94
    n-nonane 0.7
    undecane 0.72
    tert-butylcyclohexane 0.28
    cyclooctane 0.19
    cyclopentanol 6.71
    tetrahydropyran 11.48
    tert-amyl methyl ether 3.35
    2,5,8-trioxanonane 36.02
    1-hexene 0.83
    2-isopropoxyethanol 17.67
    2,2,2-trifluoroethanol 20.74
    methyl butyrate 10.41

    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