4H-1-Benzopyran-4-one, 2-(5-((2E)-3,7-dimethyl-2,6-octadienyl)-2,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, (2S)-

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  • Identifiers

    CAS number
    68401-05-8

    Molecular formula
    C25H28O6

    SMILES
    CC(=CCC/C(=C/CC1=CC(=C(C=C1O)O)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)/C)C

    Safety labels

  • Odor profile

    Fragrance
    Spicy 41.55%
    Odorless 33.98%
    Phenolic 33.2%
    Fruity 28.73%
    Woody 27.45%
    Sweet 26.12%
    Balsamic 25.62%
    Dry 20.51%
    Smoky 19.15%
    Animal 19.12%

     

    Flavor
    Bitter 79.75%
    Lovage 20.39%
    Cedarleaf 20.39%
    Parsley 19.78%
    Herbal 18.92%
    Basil 18.81%
    Outdoor 18.73%
    Odorless 18.66%
    Thymol 18.61%
    Heather 18.54%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.8

    pKa est.
    10.67 (weak base)

    Molecular weight
    424.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    878°C

    Flash point

    • 252.78 ˚C est.

  • Synonyms

    • 68401-05-8
    • CHEMBL4173326
    • (S,E)-2-(5-(3,7-Dimethylocta-2,6-dien-1-yl)-2,4-dihydroxyphenyl)-5,7-dihydroxychroman-4-one
    • (2S)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
    • 4H-1-Benzopyran-4-one, 2-(5-((2E)-3,7-dimethyl-2,6-octadienyl)-2,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, (2S)-
    • (S)-2-[5-[(E)-3,7-Dimethyl-2,6-octadienyl]-2,4-dihydroxyphenyl]-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one
    • MFCD21333736
    • CHEBI:175402
    • DTXSID101106252
    • HY-N3514
    • TCA40105
    • BDBM50291290
    • AKOS032948935
    • CS-0023687
    • (2S)-2-[5-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-2,4-dihydroxyphenyl]-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one
    • (2S)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-phenyl]-5,7-dihydroxy-chroman-4-one
    • 68401-05-8

  • Applications

    Applications of 4H-1-Benzopyran-4-one, 2-(5-((2E)-3,7-dimethyl-2,6-octadienyl)-2,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, (2S)- (CAS 68401-05-8) in real-world settings include use as an odorant/fragrance ingredient and potential fragrance fixative in perfumery and personal care; evaluation as an antioxidant or stabilizer in cosmetic formulations; deployment as an intermediate in the synthesis of active pharmaceutical ingredients or related compounds; exploration as an antioxidant/stabilizer additive in polymers and coatings; and utilization as a synthetic intermediate or reference material in research and development.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.86
    methanol 32.86
    isopropanol 5.41
    water 0.03
    ethyl acetate 14.35
    n-propanol 9.02
    acetone 64.55
    n-butanol 5.32
    acetonitrile 13.84
    DMF 282.04
    toluene 1.58
    isobutanol 5.5
    1,4-dioxane 61.87
    methyl acetate 25.33
    THF 171.83
    2-butanone 38.54
    n-pentanol 6.21
    sec-butanol 4.64
    n-hexane 0.05
    ethylene glycol 8.82
    NMP 129.26
    cyclohexane 0.07
    DMSO 454.22
    n-butyl acetate 8.28
    n-octanol 4.73
    chloroform 7.99
    n-propyl acetate 12.6
    acetic acid 68.37
    dichloromethane 6.1
    cyclohexanone 39.47
    propylene glycol 33.1
    isopropyl acetate 9.46
    DMAc 303.32
    2-ethoxyethanol 72.39
    isopentanol 4.97
    n-heptane 0.08
    ethyl formate 15.83
    1,2-dichloroethane 6.04
    n-hexanol 2.72
    2-methoxyethanol 158.73
    isobutyl acetate 8.33
    tetrachloromethane 0.62
    n-pentyl acetate 10.66
    transcutol 309.13
    n-heptanol 3.62
    ethylbenzene 0.7
    MIBK 13.32
    2-propoxyethanol 73.27
    tert-butanol 11.03
    MTBE 5.2
    2-butoxyethanol 33.73
    propionic acid 23.82
    o-xylene 1.03
    formic acid 32.39
    diethyl ether 3.58
    m-xylene 1.24
    p-xylene 1.24
    chlorobenzene 2.66
    dimethyl carbonate 29.76
    n-octane 0.05
    formamide 55.78
    cyclopentanone 106.18
    2-pentanone 20.67
    anisole 9.76
    cyclopentyl methyl ether 12.44
    gamma-butyrolactone 123.97
    1-methoxy-2-propanol 116.12
    pyridine 22.43
    3-pentanone 14.4
    furfural 81.57
    n-dodecane 0.08
    diethylene glycol 70.5
    diisopropyl ether 0.83
    tert-amyl alcohol 7.12
    acetylacetone 70.41
    n-hexadecane 0.1
    acetophenone 15.15
    methyl propionate 28.28
    isopentyl acetate 9.81
    trichloroethylene 22.22
    n-nonanol 5.12
    cyclohexanol 3.71
    benzyl alcohol 10.9
    2-ethylhexanol 2.15
    isooctanol 3.56
    dipropyl ether 4.59
    1,2-dichlorobenzene 2.83
    ethyl lactate 20.04
    propylene carbonate 28.76
    n-methylformamide 99.35
    2-pentanol 2.35
    n-pentane 0.04
    1-propoxy-2-propanol 45.92
    1-methoxy-2-propyl acetate 37.07
    2-(2-methoxypropoxy) propanol 57.79
    mesitylene 0.79
    ε-caprolactone 34.26
    p-cymene 0.85
    epichlorohydrin 111.9
    1,1,1-trichloroethane 4.89
    2-aminoethanol 22.42
    morpholine-4-carbaldehyde 190.55
    sulfolane 242.1
    2,2,4-trimethylpentane 0.06
    2-methyltetrahydrofuran 20.49
    n-hexyl acetate 15.69
    isooctane 0.05
    2-(2-butoxyethoxy)ethanol 80.96
    sec-butyl acetate 6.3
    tert-butyl acetate 16.34
    decalin 0.07
    glycerin 74.51
    diglyme 157.88
    acrylic acid 32.36
    isopropyl myristate 5.58
    n-butyric acid 21.96
    acetyl acetate 14.53
    di(2-ethylhexyl) phthalate 9.86
    ethyl propionate 11.47
    nitromethane 234.08
    1,2-diethoxyethane 33.72
    benzonitrile 8.05
    trioctyl phosphate 6.01
    1-bromopropane 1.31
    gamma-valerolactone 254.42
    n-decanol 3.39
    triethyl phosphate 7.36
    4-methyl-2-pentanol 2.35
    propionitrile 9.92
    vinylene carbonate 28.89
    1,1,2-trichlorotrifluoroethane 106.76
    DMS 22.43
    cumene 0.57
    2-octanol 2.28
    2-hexanone 15.91
    octyl acetate 8.33
    limonene 1.13
    1,2-dimethoxyethane 118.21
    ethyl orthosilicate 6.87
    tributyl phosphate 7.99
    diacetone alcohol 46.65
    N,N-dimethylaniline 5.97
    acrylonitrile 21.2
    aniline 4.93
    1,3-propanediol 29.47
    bromobenzene 2.09
    dibromomethane 2.36
    1,1,2,2-tetrachloroethane 19.9
    2-methyl-cyclohexyl acetate 10.07
    tetrabutyl urea 14.07
    diisobutyl methanol 2.11
    2-phenylethanol 8.23
    styrene 0.89
    dioctyl adipate 14.51
    dimethyl sulfate 67.56
    ethyl butyrate 8.48
    methyl lactate 51.95
    butyl lactate 20.88
    diethyl carbonate 6.18
    propanediol butyl ether 53.9
    triethyl orthoformate 10.86
    p-tert-butyltoluene 1.01
    methyl 4-tert-butylbenzoate 24.52
    morpholine 79.18
    tert-butylamine 1.89
    n-dodecanol 2.19
    dimethoxymethane 139.27
    ethylene carbonate 21.27
    cyrene 58.14
    2-ethoxyethyl acetate 33.85
    2-ethylhexyl acetate 6.16
    1,2,4-trichlorobenzene 5.73
    4-methylpyridine 13.71
    dibutyl ether 5.37
    2,6-dimethyl-4-heptanol 2.11
    DEF 31.99
    dimethyl isosorbide 117.73
    tetrachloroethylene 7.41
    eugenol 27.66
    triacetin 40.51
    span 80 35.88
    1,4-butanediol 12.12
    1,1-dichloroethane 3.95
    2-methyl-1-pentanol 4.97
    methyl formate 83.26
    2-methyl-1-butanol 4.52
    n-decane 0.14
    butyronitrile 6.36
    3,7-dimethyl-1-octanol 4.73
    1-chlorooctane 1.07
    1-chlorotetradecane 0.45
    n-nonane 0.1
    undecane 0.1
    tert-butylcyclohexane 0.08
    cyclooctane 0.04
    cyclopentanol 8.89
    tetrahydropyran 14.17
    tert-amyl methyl ether 4.33
    2,5,8-trioxanonane 114.88
    1-hexene 0.29
    2-isopropoxyethanol 36.74
    2,2,2-trifluoroethanol 17.67
    methyl butyrate 17.27

    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