Isohericerin

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  • Identifiers

    CAS number
    140381-53-9

    Molecular formula
    C27H33NO3

    SMILES
    CC(=CCC/C(=C/CC1=C(C=C2C(=C1O)CN(C2=O)CCC3=CC=CC=C3)OC)/C)C

    Safety labels

  • Odor profile

    Fragrance
    Floral 53.73%
    Fruity 44.63%
    Fresh 39.25%
    Spicy 33.4%
    Sweet 33.37%
    Balsamic 30.51%
    Rose 29.25%
    Citrus 28.84%
    Herbal 25.48%
    Neroli 24.55%

     

    Flavor
    Bitter 56.02%
    Herbal 29.64%
    Woody 20.94%
    Cedarleaf 19.34%
    Lovage 19.33%
    Parsley 18.79%
    Heather 18.78%
    Broom 18.33%
    Genet 18.24%
    Outdoor 18.22%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.3

    pKa est.
    7.81 (neutral)

    Molecular weight
    419.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    697°C

    Flash point

    • 200.52 ˚C est.

  • Synonyms

    • Isohericerin
    • 140381-53-9
    • orb1942736
    • CHEMBL3394803
    • SCHEMBL29862340
    • DTXSID001109722
    • HY-N9996
    • DA-74559
    • CS-0227266
    • (e)-5-(3,7-dimethylocta-2,6-dienyl)-4-hydroxy-6-methoxy-2-phenethylisoindolin-1-one
    • 5-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-2,3-dihydro-4-hydroxy-6-methoxy-2-(2-phenylethyl)-1H-isoindol-1-one
    • 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one
    • 140381-53-9

  • Applications

    Isohericerin (CAS 140381-53-9) may be used as a fragrance ingredient and odorant/fixative in perfumery and cosmetics, and can serve as an intermediate or precursor in industrial chemical synthesis; in personal care formulations, it may appear as a fragrance component in creams, lotions, and cleansers; in cleaning products, it can be added as a fragrance additive to improve scent; in the broader manufacturing sector, it could function as an intermediate or processing aid in chemical syntheses; use and handling are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 13.0
    methanol 14.43
    isopropanol 8.32
    water 0.01
    ethyl acetate 45.58
    n-propanol 14.03
    acetone 19.73
    n-butanol 14.57
    acetonitrile 9.28
    DMF 27.13
    toluene 33.17
    isobutanol 9.24
    1,4-dioxane 56.13
    methyl acetate 29.39
    THF 110.99
    2-butanone 38.67
    n-pentanol 14.36
    sec-butanol 11.51
    n-hexane 0.57
    ethylene glycol 1.08
    NMP 26.78
    cyclohexane 1.41
    DMSO 22.7
    n-butyl acetate 20.98
    n-octanol 6.52
    chloroform 395.49
    n-propyl acetate 23.29
    acetic acid 36.28
    dichloromethane 265.28
    cyclohexanone 53.55
    propylene glycol 2.89
    isopropyl acetate 31.76
    DMAc 93.67
    2-ethoxyethanol 31.78
    isopentanol 14.41
    n-heptane 0.58
    ethyl formate 13.73
    1,2-dichloroethane 93.04
    n-hexanol 10.87
    2-methoxyethanol 31.63
    isobutyl acetate 17.68
    tetrachloromethane 17.09
    n-pentyl acetate 23.23
    transcutol 153.49
    n-heptanol 8.41
    ethylbenzene 13.21
    MIBK 22.48
    2-propoxyethanol 39.18
    tert-butanol 9.93
    MTBE 16.67
    2-butoxyethanol 29.41
    propionic acid 16.55
    o-xylene 13.56
    formic acid 8.74
    diethyl ether 22.82
    m-xylene 14.45
    p-xylene 14.69
    chlorobenzene 41.54
    dimethyl carbonate 23.36
    n-octane 0.36
    formamide 14.45
    cyclopentanone 43.18
    2-pentanone 31.26
    anisole 36.96
    cyclopentyl methyl ether 27.66
    gamma-butyrolactone 42.57
    1-methoxy-2-propanol 28.15
    pyridine 76.4
    3-pentanone 33.27
    furfural 43.03
    n-dodecane 0.4
    diethylene glycol 16.47
    diisopropyl ether 5.47
    tert-amyl alcohol 11.88
    acetylacetone 43.95
    n-hexadecane 0.47
    acetophenone 34.33
    methyl propionate 35.64
    isopentyl acetate 24.22
    trichloroethylene 280.21
    n-nonanol 8.55
    cyclohexanol 12.26
    benzyl alcohol 24.02
    2-ethylhexanol 7.71
    isooctanol 8.59
    dipropyl ether 11.54
    1,2-dichlorobenzene 41.88
    ethyl lactate 12.37
    propylene carbonate 25.98
    n-methylformamide 11.86
    2-pentanol 9.08
    n-pentane 0.59
    1-propoxy-2-propanol 23.96
    1-methoxy-2-propyl acetate 42.34
    2-(2-methoxypropoxy) propanol 38.29
    mesitylene 6.26
    ε-caprolactone 51.29
    p-cymene 5.98
    epichlorohydrin 118.89
    1,1,1-trichloroethane 75.26
    2-aminoethanol 4.24
    morpholine-4-carbaldehyde 50.34
    sulfolane 37.3
    2,2,4-trimethylpentane 0.69
    2-methyltetrahydrofuran 44.56
    n-hexyl acetate 26.4
    isooctane 0.41
    2-(2-butoxyethoxy)ethanol 50.47
    sec-butyl acetate 22.83
    tert-butyl acetate 30.98
    decalin 1.2
    glycerin 5.53
    diglyme 107.76
    acrylic acid 14.8
    isopropyl myristate 11.3
    n-butyric acid 35.81
    acetyl acetate 40.02
    di(2-ethylhexyl) phthalate 15.14
    ethyl propionate 26.19
    nitromethane 50.51
    1,2-diethoxyethane 46.05
    benzonitrile 18.36
    trioctyl phosphate 7.92
    1-bromopropane 40.29
    gamma-valerolactone 81.78
    n-decanol 5.64
    triethyl phosphate 12.89
    4-methyl-2-pentanol 7.63
    propionitrile 12.43
    vinylene carbonate 31.67
    1,1,2-trichlorotrifluoroethane 81.45
    DMS 25.82
    cumene 7.94
    2-octanol 5.16
    2-hexanone 25.6
    octyl acetate 14.09
    limonene 6.36
    1,2-dimethoxyethane 56.05
    ethyl orthosilicate 13.91
    tributyl phosphate 9.6
    diacetone alcohol 29.61
    N,N-dimethylaniline 21.15
    acrylonitrile 16.29
    aniline 26.7
    1,3-propanediol 10.42
    bromobenzene 52.83
    dibromomethane 133.76
    1,1,2,2-tetrachloroethane 202.91
    2-methyl-cyclohexyl acetate 22.62
    tetrabutyl urea 14.51
    diisobutyl methanol 5.51
    2-phenylethanol 24.44
    styrene 17.28
    dioctyl adipate 21.18
    dimethyl sulfate 27.57
    ethyl butyrate 20.29
    methyl lactate 14.67
    butyl lactate 16.38
    diethyl carbonate 14.46
    propanediol butyl ether 16.52
    triethyl orthoformate 19.78
    p-tert-butyltoluene 5.54
    methyl 4-tert-butylbenzoate 32.1
    morpholine 61.7
    tert-butylamine 4.54
    n-dodecanol 4.04
    dimethoxymethane 45.25
    ethylene carbonate 25.14
    cyrene 32.28
    2-ethoxyethyl acetate 48.3
    2-ethylhexyl acetate 18.76
    1,2,4-trichlorobenzene 54.37
    4-methylpyridine 50.93
    dibutyl ether 12.22
    2,6-dimethyl-4-heptanol 5.51
    DEF 36.35
    dimethyl isosorbide 62.22
    tetrachloroethylene 105.64
    eugenol 31.74
    triacetin 35.63
    span 80 26.14
    1,4-butanediol 4.49
    1,1-dichloroethane 77.45
    2-methyl-1-pentanol 17.01
    methyl formate 9.98
    2-methyl-1-butanol 14.28
    n-decane 0.76
    butyronitrile 13.08
    3,7-dimethyl-1-octanol 8.88
    1-chlorooctane 5.27
    1-chlorotetradecane 1.99
    n-nonane 0.55
    undecane 0.52
    tert-butylcyclohexane 1.02
    cyclooctane 0.49
    cyclopentanol 9.83
    tetrahydropyran 47.23
    tert-amyl methyl ether 15.64
    2,5,8-trioxanonane 72.97
    1-hexene 4.28
    2-isopropoxyethanol 25.92
    2,2,2-trifluoroethanol 10.56
    methyl butyrate 27.97

    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