Isomucronulatol

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  • Identifiers

    CAS number
    52250-35-8

    Molecular formula
    C17H18O5

    SMILES
    COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)O)OC2)O)OC

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 67.77%
    Spicy 59.0%
    Vanilla 54.74%
    Sweet 50.01%
    Smoky 48.85%
    Balsamic 36.75%
    Burnt 32.26%
    Medicinal 30.31%
    Powdery 29.13%
    Creamy 28.4%

     

    Flavor
    Bitter 80.3%
    Eugenol 22.99%
    Parsley 22.39%
    Spice 21.61%
    Bland 20.95%
    Allspice 20.79%
    Sweet-like 20.62%
    Cedarleaf 20.53%
    Vanilla 20.29%
    Lovage 20.16%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    9.82 (weak base)

    Molecular weight
    302.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    655°C

    Melting point expt.

    • 152 - 153 °C

    Flash point

    • 201.89 ˚C est.

  • Synonyms

    • Isomucronulatol
    • 52250-35-8
    • 7,2'-Dihydroxy-3',4'-dimethoxyisoflavan
    • Astraisoflavan
    • 3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
    • 2',7-dihydroxy-3',4'-dimethoxyisoflavan
    • DTXSID30345153
    • RefChem:149559
    • DTXCID80296227
    • 64474-51-7
    • 3-(2-hydroxy-3,4-dimethoxyphenyl)chroman-7-ol
    • 2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(2-hydroxy-3,4-dimethoxyphenyl)-
    • 3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol
    • MFCD27968612
    • (+/-)-Isomucronulatol
    • Isomucronulatol, (+/-)-
    • orb1303652
    • U5B5K2HD83
    • SCHEMBL29030120
    • SCHEMBL29895556
    • CHEBI:169277
    • NQRBAPDEZYMKFL-UHFFFAOYSA-N
    • HY-N2495
    • 3,4-Dihydro-3-(2-hydroxy-3,4-dimethoxyphenyl)-2H-1-benzopyran-7-ol
    • LMPK12080033
    • MSK158851
    • AKOS030530354
    • EBC-617540
    • NCGC00384753-01
    • AC-34623
    • DA-54435
    • MS-24357
    • 7,2'-dihydroxy-3',4'-dimethoxyisoflavane
    • CS-0022766
    • 7,2''-dihydroxy-3'',4''-dimethoxyisoflavane
    • 3-(2-hydroxy-3,4-dimethoxy-phenyl)chroman-7-ol
    • 3-(2-Hydroxy-3,4-dimethoxyphenyl)-7-chromanol #
    • 7,2'-Dihydroxy-3',4'-dimethoxyisoflavan pound>>Isomucronulatol
    • Isomucronulatol3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol; 2',7-dihydroxy-3',4'-dimethoxyisoflavan; Astraisoflavan
    • 64474-51-7

  • Applications

    Isomucronulatol, CAS 52250-35-8, is considered a natural compound with potential applications as a fragrance ingredient in perfumery and cosmetics; it may be used as a chemical intermediate for the synthesis of related organic derivatives in R&D; it is evaluated for potential bioactivity in industrial research and may serve as an analytical reference standard in scientific studies and formulation development; in industrial contexts it can appear as a fragrance component or additive in household care products and cleaning solutions.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.41
    methanol 7.44
    isopropanol 6.74
    water 0.0
    ethyl acetate 23.78
    n-propanol 8.48
    acetone 32.58
    n-butanol 8.43
    acetonitrile 14.92
    DMF 45.07
    toluene 5.65
    isobutanol 5.88
    1,4-dioxane 59.65
    methyl acetate 19.45
    THF 158.91
    2-butanone 28.36
    n-pentanol 7.98
    sec-butanol 6.62
    n-hexane 0.22
    ethylene glycol 4.09
    NMP 20.46
    cyclohexane 0.69
    DMSO 210.99
    n-butyl acetate 12.73
    n-octanol 6.48
    chloroform 34.67
    n-propyl acetate 15.93
    acetic acid 22.91
    dichloromethane 40.23
    cyclohexanone 37.74
    propylene glycol 3.57
    isopropyl acetate 15.51
    DMAc 55.46
    2-ethoxyethanol 40.3
    isopentanol 8.85
    n-heptane 0.77
    ethyl formate 15.12
    1,2-dichloroethane 35.69
    n-hexanol 9.55
    2-methoxyethanol 56.56
    isobutyl acetate 10.39
    tetrachloromethane 3.53
    n-pentyl acetate 12.47
    transcutol 77.41
    n-heptanol 7.28
    ethylbenzene 3.27
    MIBK 16.97
    2-propoxyethanol 39.82
    tert-butanol 14.83
    MTBE 11.05
    2-butoxyethanol 22.91
    propionic acid 10.08
    o-xylene 4.34
    formic acid 9.33
    diethyl ether 13.87
    m-xylene 4.06
    p-xylene 4.06
    chlorobenzene 9.56
    dimethyl carbonate 19.07
    n-octane 0.53
    formamide 24.29
    cyclopentanone 58.27
    2-pentanone 24.58
    anisole 13.03
    cyclopentyl methyl ether 22.53
    gamma-butyrolactone 56.42
    1-methoxy-2-propanol 36.26
    pyridine 28.71
    3-pentanone 18.48
    furfural 50.92
    n-dodecane 0.6
    diethylene glycol 38.96
    diisopropyl ether 3.95
    tert-amyl alcohol 9.94
    acetylacetone 44.25
    n-hexadecane 0.72
    acetophenone 17.33
    methyl propionate 20.39
    isopentyl acetate 15.09
    trichloroethylene 62.15
    n-nonanol 7.65
    cyclohexanol 9.29
    benzyl alcohol 12.16
    2-ethylhexanol 7.35
    isooctanol 7.05
    dipropyl ether 9.86
    1,2-dichlorobenzene 11.65
    ethyl lactate 11.9
    propylene carbonate 20.87
    n-methylformamide 19.53
    2-pentanol 5.74
    n-pentane 0.26
    1-propoxy-2-propanol 24.0
    1-methoxy-2-propyl acetate 26.99
    2-(2-methoxypropoxy) propanol 24.92
    mesitylene 2.9
    ε-caprolactone 27.49
    p-cymene 4.5
    epichlorohydrin 104.2
    1,1,1-trichloroethane 17.55
    2-aminoethanol 6.64
    morpholine-4-carbaldehyde 45.62
    sulfolane 81.59
    2,2,4-trimethylpentane 0.42
    2-methyltetrahydrofuran 32.54
    n-hexyl acetate 14.52
    isooctane 0.35
    2-(2-butoxyethoxy)ethanol 32.45
    sec-butyl acetate 10.22
    tert-butyl acetate 20.9
    decalin 0.64
    glycerin 12.83
    diglyme 75.15
    acrylic acid 11.93
    isopropyl myristate 8.0
    n-butyric acid 15.05
    acetyl acetate 19.47
    di(2-ethylhexyl) phthalate 8.94
    ethyl propionate 14.57
    nitromethane 67.88
    1,2-diethoxyethane 26.94
    benzonitrile 14.49
    trioctyl phosphate 6.87
    1-bromopropane 9.08
    gamma-valerolactone 72.48
    n-decanol 5.96
    triethyl phosphate 11.5
    4-methyl-2-pentanol 5.09
    propionitrile 14.35
    vinylene carbonate 21.29
    1,1,2-trichlorotrifluoroethane 51.19
    DMS 17.92
    cumene 2.77
    2-octanol 4.81
    2-hexanone 17.78
    octyl acetate 9.55
    limonene 5.83
    1,2-dimethoxyethane 71.53
    ethyl orthosilicate 10.48
    tributyl phosphate 8.37
    diacetone alcohol 28.75
    N,N-dimethylaniline 9.05
    acrylonitrile 21.27
    aniline 9.95
    1,3-propanediol 15.79
    bromobenzene 9.12
    dibromomethane 20.53
    1,1,2,2-tetrachloroethane 43.27
    2-methyl-cyclohexyl acetate 14.5
    tetrabutyl urea 12.07
    diisobutyl methanol 6.0
    2-phenylethanol 14.98
    styrene 3.44
    dioctyl adipate 13.63
    dimethyl sulfate 34.5
    ethyl butyrate 13.91
    methyl lactate 15.37
    butyl lactate 11.54
    diethyl carbonate 11.47
    propanediol butyl ether 14.7
    triethyl orthoformate 13.49
    p-tert-butyltoluene 4.4
    methyl 4-tert-butylbenzoate 20.23
    morpholine 57.73
    tert-butylamine 5.5
    n-dodecanol 4.56
    dimethoxymethane 69.76
    ethylene carbonate 19.05
    cyrene 27.02
    2-ethoxyethyl acetate 25.52
    2-ethylhexyl acetate 11.04
    1,2,4-trichlorobenzene 15.03
    4-methylpyridine 17.66
    dibutyl ether 9.13
    2,6-dimethyl-4-heptanol 6.0
    DEF 22.91
    dimethyl isosorbide 48.22
    tetrachloroethylene 27.03
    eugenol 20.36
    triacetin 22.25
    span 80 16.4
    1,4-butanediol 6.13
    1,1-dichloroethane 14.94
    2-methyl-1-pentanol 7.97
    methyl formate 20.94
    2-methyl-1-butanol 6.91
    n-decane 1.03
    butyronitrile 11.37
    3,7-dimethyl-1-octanol 7.41
    1-chlorooctane 4.33
    1-chlorotetradecane 2.09
    n-nonane 0.77
    undecane 0.77
    tert-butylcyclohexane 0.55
    cyclooctane 0.38
    cyclopentanol 10.43
    tetrahydropyran 33.94
    tert-amyl methyl ether 8.41
    2,5,8-trioxanonane 51.61
    1-hexene 1.16
    2-isopropoxyethanol 25.99
    2,2,2-trifluoroethanol 12.53
    methyl butyrate 18.02

    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