5-((2E)-3,7-Dimethyl-5-oxo-2,6-octadien-1-yl)-4-hydroxy-6-methoxy-1(3H)-isobenzofuranone

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  • Identifiers

    CAS number
    126654-52-2

    Molecular formula
    C19H22O5

    SMILES
    CC(=CC(=O)C/C(=C/CC1=C(C=C2C(=C1O)COC2=O)OC)/C)C

    Safety labels

  • Odor profile

    Fragrance
    Floral 55.88%
    Sweet 51.18%
    Fruity 49.94%
    Woody 44.41%
    Spicy 38.62%
    Herbal 37.34%
    Mint 33.95%
    Fresh 33.61%
    Citrus 33.48%
    Rose 32.19%

     

    Flavor
    Bitter 55.62%
    Lovage 20.25%
    Parsley 20.19%
    Heather 20.16%
    Broom 19.89%
    Genet 19.71%
    Odorless 19.7%
    Basil 19.53%
    Cedarleaf 19.42%
    Leaves 19.37%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    7.72 (neutral)

    Molecular weight
    330.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    617°C

    Melting point expt.

    • 100 - 102 °C

    Flash point

    • 194.77 ˚C est.

  • Synonyms

    • Hericenone A
    • 126654-52-2
    • DTXSID001045994
    • 5-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl]-4-hydroxy-6-methoxy-1,3-dihydro-2-benzofuran-1-one
    • 5-((2E)-3,7-Dimethyl-5-oxo-2,6-octadien-1-yl)-4-hydroxy-6-methoxy-1(3H)-isobenzofuranone
    • 5-((2E)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl)-4-hydroxy-6-methoxy-1,3-dihydro-2-benzofuran-1-one
    • 5-[(2E)-3,7-Dimethyl-5-oxo-2,6-octadien-1-yl]-4-hydroxy-6-methoxy-1(3H)-isobenzofuranone
    • RefChem:913048
    • DTXCID301527911
    • (E)-5-(3,7-Dimethyl-5-oxoocta-2,6-dien-1-yl)-4-hydroxy-6-methoxyisobenzofuran-1(3H)-one
    • 5-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-4-hydroxy-6-methoxy-3H-2-benzofuran-1-one
    • orb3024676
    • SCHEMBL21003527
    • SCHEMBL29862038
    • CHEBI:175220
    • 5-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-4-hydroxy-6-methoxy-3H-2-benzouran-1-one
    • 1(3H)-Isobenzofuranone, 5-[(2E)-3,7-dimethyl-5-oxo-2,6-octadien-1-yl]-4-hydroxy-6-methoxy-
    • 126654-52-2

  • Applications

    The chemical name is 5-((2E)-3,7-Dimethyl-5-oxo-2,6-octadien-1-yl)-4-hydroxy-6-methoxy-1(3H)-isobenzofuranone (CAS 126654-52-2). It is an aroma-active lactone commonly evaluated for use as a fragrance ingredient and aroma intermediate. Potential applications include fragrance/perfumery (odorant ingredient and aroma intermediate); cosmetics/personal care (fragrance component in shampoos, lotions, and perfumes); household products (air fresheners and cleaners for scent enhancement); coatings/inks (fragrance additive to impart a pleasant odor); polymers/plastics (processing aid or scent-release modifier in odor-enabled polymers); and industrial manufacturing as a chemical intermediate for further synthesis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 46.28
    methanol 65.27
    isopropanol 34.99
    water 0.05
    ethyl acetate 66.02
    n-propanol 38.35
    acetone 119.3
    n-butanol 32.54
    acetonitrile 58.63
    DMF 153.07
    toluene 16.42
    isobutanol 24.2
    1,4-dioxane 161.54
    methyl acetate 72.33
    THF 334.51
    2-butanone 81.49
    n-pentanol 32.35
    sec-butanol 25.24
    n-hexane 0.33
    ethylene glycol 8.49
    NMP 92.98
    cyclohexane 0.73
    DMSO 139.46
    n-butyl acetate 31.34
    n-octanol 19.17
    chloroform 170.69
    n-propyl acetate 45.19
    acetic acid 93.48
    dichloromethane 112.72
    cyclohexanone 96.18
    propylene glycol 17.68
    isopropyl acetate 41.67
    DMAc 202.17
    2-ethoxyethanol 108.79
    isopentanol 29.62
    n-heptane 0.37
    ethyl formate 36.36
    1,2-dichloroethane 60.59
    n-hexanol 22.28
    2-methoxyethanol 156.64
    isobutyl acetate 35.32
    tetrachloromethane 6.95
    n-pentyl acetate 26.89
    transcutol 184.56
    n-heptanol 18.47
    ethylbenzene 9.63
    MIBK 36.76
    2-propoxyethanol 110.85
    tert-butanol 47.84
    MTBE 20.57
    2-butoxyethanol 60.09
    propionic acid 32.46
    o-xylene 7.99
    formic acid 34.01
    diethyl ether 20.46
    m-xylene 9.54
    p-xylene 15.96
    chlorobenzene 29.22
    dimethyl carbonate 38.69
    n-octane 0.44
    formamide 63.83
    cyclopentanone 132.47
    2-pentanone 55.24
    anisole 41.69
    cyclopentyl methyl ether 43.06
    gamma-butyrolactone 127.94
    1-methoxy-2-propanol 109.68
    pyridine 103.9
    3-pentanone 36.36
    furfural 98.82
    n-dodecane 0.76
    diethylene glycol 90.09
    diisopropyl ether 4.5
    tert-amyl alcohol 27.66
    acetylacetone 100.37
    n-hexadecane 0.89
    acetophenone 54.25
    methyl propionate 54.31
    isopentyl acetate 35.68
    trichloroethylene 146.86
    n-nonanol 20.07
    cyclohexanol 24.91
    benzyl alcohol 47.89
    2-ethylhexanol 13.37
    isooctanol 16.79
    dipropyl ether 13.14
    1,2-dichlorobenzene 27.85
    ethyl lactate 29.79
    propylene carbonate 55.32
    n-methylformamide 55.55
    2-pentanol 15.75
    n-pentane 0.22
    1-propoxy-2-propanol 57.97
    1-methoxy-2-propyl acetate 56.26
    2-(2-methoxypropoxy) propanol 56.85
    mesitylene 5.02
    ε-caprolactone 77.05
    p-cymene 6.93
    epichlorohydrin 190.43
    1,1,1-trichloroethane 51.34
    2-aminoethanol 23.78
    morpholine-4-carbaldehyde 143.92
    sulfolane 113.04
    2,2,4-trimethylpentane 0.36
    2-methyltetrahydrofuran 91.86
    n-hexyl acetate 38.42
    isooctane 0.29
    2-(2-butoxyethoxy)ethanol 78.69
    sec-butyl acetate 31.62
    tert-butyl acetate 42.9
    decalin 0.91
    glycerin 32.82
    diglyme 133.96
    acrylic acid 30.63
    isopropyl myristate 16.41
    n-butyric acid 58.62
    acetyl acetate 52.1
    di(2-ethylhexyl) phthalate 22.52
    ethyl propionate 37.66
    nitromethane 171.53
    1,2-diethoxyethane 49.72
    benzonitrile 45.96
    trioctyl phosphate 15.32
    1-bromopropane 18.49
    gamma-valerolactone 188.45
    n-decanol 14.32
    triethyl phosphate 16.72
    4-methyl-2-pentanol 13.27
    propionitrile 41.86
    vinylene carbonate 49.78
    1,1,2-trichlorotrifluoroethane 103.67
    DMS 37.92
    cumene 7.19
    2-octanol 13.18
    2-hexanone 48.88
    octyl acetate 21.81
    limonene 7.2
    1,2-dimethoxyethane 156.33
    ethyl orthosilicate 16.25
    tributyl phosphate 17.64
    diacetone alcohol 73.6
    N,N-dimethylaniline 25.83
    acrylonitrile 55.84
    aniline 33.08
    1,3-propanediol 53.62
    bromobenzene 27.59
    dibromomethane 53.99
    1,1,2,2-tetrachloroethane 115.7
    2-methyl-cyclohexyl acetate 30.91
    tetrabutyl urea 28.09
    diisobutyl methanol 8.71
    2-phenylethanol 45.39
    styrene 12.46
    dioctyl adipate 27.33
    dimethyl sulfate 48.53
    ethyl butyrate 24.94
    methyl lactate 35.68
    butyl lactate 29.25
    diethyl carbonate 19.07
    propanediol butyl ether 46.15
    triethyl orthoformate 21.91
    p-tert-butyltoluene 6.36
    methyl 4-tert-butylbenzoate 40.38
    morpholine 172.77
    tert-butylamine 12.42
    n-dodecanol 10.09
    dimethoxymethane 145.16
    ethylene carbonate 44.36
    cyrene 69.93
    2-ethoxyethyl acetate 50.13
    2-ethylhexyl acetate 24.7
    1,2,4-trichlorobenzene 38.71
    4-methylpyridine 77.58
    dibutyl ether 16.82
    2,6-dimethyl-4-heptanol 8.71
    DEF 55.97
    dimethyl isosorbide 106.61
    tetrachloroethylene 52.8
    eugenol 50.54
    triacetin 46.63
    span 80 43.14
    1,4-butanediol 26.72
    1,1-dichloroethane 59.15
    2-methyl-1-pentanol 28.57
    methyl formate 54.49
    2-methyl-1-butanol 23.61
    n-decane 1.23
    butyronitrile 37.87
    3,7-dimethyl-1-octanol 17.88
    1-chlorooctane 7.98
    1-chlorotetradecane 3.38
    n-nonane 0.89
    undecane 0.94
    tert-butylcyclohexane 0.81
    cyclooctane 0.24
    cyclopentanol 33.59
    tetrahydropyran 79.54
    tert-amyl methyl ether 15.02
    2,5,8-trioxanonane 100.66
    1-hexene 3.07
    2-isopropoxyethanol 71.96
    2,2,2-trifluoroethanol 25.36
    methyl butyrate 47.03

    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