Gerberinol

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  • Identifiers

    CAS number
    84153-78-6

    Molecular formula
    C21H16O6

    SMILES
    CC1=C2C(=CC=C1)OC(=O)C(=C2O)CC3=C(C4=C(C=CC=C4OC3=O)C)O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 48.65%
    Odorless 38.61%
    Burnt 31.0%
    Sweet 26.3%
    Animal 25.9%
    Spicy 24.75%
    Medicinal 22.99%
    Smoky 22.61%
    Dry 22.13%
    Bitter 21.17%

     

    Flavor
    Bitter 93.3%
    Odorless 21.3%
    Cedarleaf 20.62%
    Parsley 19.98%
    Very strong 19.92%
    Indole 19.63%
    Lovage 19.57%
    Nitrile 19.54%
    Sweet-like 19.46%
    Ripe apricot 19.17%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    6.83 (neutral)

    Molecular weight
    364.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2067°C

    Melting point expt.

    • 267 - 269 °C

    Flash point

    • 264.83 ˚C est.

  • Synonyms

    • Gerberinol
    • TDS3W7Z5QY
    • 84153-78-6
    • 3,3'-Methylenebis(4-hydroxy-5-methyl-2H-1-benzopyran-2-one)
    • 2H-1-Benzopyran-2-one, 3,3'-methylenebis(4-hydroxy-5-methyl-
    • 5-Methyl-3-((5-methyl-4-oxidanyl-2-oxidanylidene-chromen-3-yl)methyl)-4-oxidanyl-chromen-2-one
    • 4-hydroxy-3-[(4-hydroxy-5-methyl-2-oxo-2H-chromen-3-yl)methyl]-5-methyl-2H-chromen-2-one
    • 3,3'-Methylenebis[4-hydroxy-5-methyl-2H-1-benzopyran-2-one]
    • 4-hydroxy-3-((4-hydroxy-5-methyl-2-oxo-2H-chromen-3-yl)methyl)-5-methyl-2H-chromen-2-one
    • RefChem:142991
    • UNII-TDS3W7Z5QY
    • SCHEMBL29377987
    • CHEBI:172592
    • DTXSID401188774
    • 3,3'-Methylenebis[4-hydroxy-5-methyl-2H-1-benzopyran-2-one], 9CI
    • 3,3a(2)-Methylenebis[4-hydroxy-5-methyl-2H-1-benzopyran-2-one]
    • 4-HYDROXY-3-[(4-HYDROXY-5-METHYL-2-OXOCHROMEN-3-YL)METHYL]-5-METHYLCHROMEN-2-ONE
    • 84153-78-6

  • Applications

    Gerberinol (CAS 84153-78-6) is typically considered an aroma compound candidate and may be used in several real-world applications across industries. In the fragrance/perfumery sector, it can serve as an aroma ingredient in perfumes and scented formulations. In cosmetics/personal care, it may be used as a fragrance additive in skincare and cosmetic products. In household products and cleaning, it could be employed as a scent component in cleaners and air fresheners. In coatings and inks, it may be added as an odorant or fragrance additive to impart a pleasant scent to formulations. In polymers/plastics, it could be evaluated as a fragrance or odorant additive within certain polymer formulations. These roles depend on formulation requirements and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.26
    methanol 0.31
    isopropanol 0.29
    water 0.0
    ethyl acetate 0.54
    n-propanol 0.45
    acetone 0.59
    n-butanol 0.36
    acetonitrile 0.25
    DMF 10.74
    toluene 0.17
    isobutanol 0.36
    1,4-dioxane 2.48
    methyl acetate 0.82
    THF 9.78
    2-butanone 1.33
    n-pentanol 0.44
    sec-butanol 0.44
    n-hexane 0.02
    ethylene glycol 0.41
    NMP 16.82
    cyclohexane 0.01
    DMSO 14.89
    n-butyl acetate 1.0
    n-octanol 0.35
    chloroform 0.48
    n-propyl acetate 0.72
    acetic acid 0.95
    dichloromethane 0.75
    cyclohexanone 2.32
    propylene glycol 0.5
    isopropyl acetate 0.55
    DMAc 12.93
    2-ethoxyethanol 2.63
    isopentanol 0.43
    n-heptane 0.03
    ethyl formate 0.4
    1,2-dichloroethane 0.72
    n-hexanol 0.36
    2-methoxyethanol 4.35
    isobutyl acetate 0.5
    tetrachloromethane 0.05
    n-pentyl acetate 1.3
    transcutol 9.27
    n-heptanol 0.54
    ethylbenzene 0.13
    MIBK 0.79
    2-propoxyethanol 4.6
    tert-butanol 0.5
    MTBE 0.43
    2-butoxyethanol 3.01
    propionic acid 1.0
    o-xylene 0.16
    formic acid 0.92
    diethyl ether 0.38
    m-xylene 0.16
    p-xylene 0.21
    chlorobenzene 0.22
    dimethyl carbonate 1.37
    n-octane 0.02
    formamide 1.92
    cyclopentanone 5.98
    2-pentanone 0.87
    anisole 0.46
    cyclopentyl methyl ether 1.46
    gamma-butyrolactone 8.33
    1-methoxy-2-propanol 3.93
    pyridine 2.0
    3-pentanone 0.9
    furfural 6.65
    n-dodecane 0.02
    diethylene glycol 4.1
    diisopropyl ether 0.14
    tert-amyl alcohol 0.63
    acetylacetone 1.71
    n-hexadecane 0.03
    acetophenone 0.96
    methyl propionate 1.17
    isopentyl acetate 1.18
    trichloroethylene 1.79
    n-nonanol 0.45
    cyclohexanol 0.43
    benzyl alcohol 0.71
    2-ethylhexanol 0.38
    isooctanol 0.57
    dipropyl ether 0.81
    1,2-dichlorobenzene 0.3
    ethyl lactate 1.11
    propylene carbonate 1.93
    n-methylformamide 2.27
    2-pentanol 0.3
    n-pentane 0.01
    1-propoxy-2-propanol 3.69
    1-methoxy-2-propyl acetate 2.96
    2-(2-methoxypropoxy) propanol 3.94
    mesitylene 0.1
    ε-caprolactone 2.6
    p-cymene 0.22
    epichlorohydrin 9.25
    1,1,1-trichloroethane 0.26
    2-aminoethanol 0.68
    morpholine-4-carbaldehyde 15.59
    sulfolane 21.7
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 2.48
    n-hexyl acetate 1.19
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 4.51
    sec-butyl acetate 0.55
    tert-butyl acetate 1.0
    decalin 0.02
    glycerin 2.43
    diglyme 10.18
    acrylic acid 1.48
    isopropyl myristate 0.62
    n-butyric acid 0.83
    acetyl acetate 0.46
    di(2-ethylhexyl) phthalate 1.01
    ethyl propionate 0.76
    nitromethane 3.24
    1,2-diethoxyethane 2.53
    benzonitrile 0.58
    trioctyl phosphate 0.73
    1-bromopropane 0.28
    gamma-valerolactone 13.26
    n-decanol 0.34
    triethyl phosphate 0.93
    4-methyl-2-pentanol 0.27
    propionitrile 0.42
    vinylene carbonate 1.71
    1,1,2-trichlorotrifluoroethane 7.85
    DMS 1.96
    cumene 0.12
    2-octanol 0.39
    2-hexanone 1.02
    octyl acetate 0.76
    limonene 0.26
    1,2-dimethoxyethane 5.44
    ethyl orthosilicate 0.92
    tributyl phosphate 0.8
    diacetone alcohol 2.59
    N,N-dimethylaniline 0.56
    acrylonitrile 0.94
    aniline 0.49
    1,3-propanediol 1.01
    bromobenzene 0.18
    dibromomethane 0.34
    1,1,2,2-tetrachloroethane 1.55
    2-methyl-cyclohexyl acetate 1.05
    tetrabutyl urea 1.47
    diisobutyl methanol 0.4
    2-phenylethanol 0.89
    styrene 0.11
    dioctyl adipate 1.35
    dimethyl sulfate 5.39
    ethyl butyrate 0.9
    methyl lactate 2.24
    butyl lactate 1.87
    diethyl carbonate 0.63
    propanediol butyl ether 2.22
    triethyl orthoformate 1.29
    p-tert-butyltoluene 0.23
    methyl 4-tert-butylbenzoate 2.88
    morpholine 4.1
    tert-butylamine 0.17
    n-dodecanol 0.25
    dimethoxymethane 4.64
    ethylene carbonate 1.08
    cyrene 5.15
    2-ethoxyethyl acetate 3.03
    2-ethylhexyl acetate 0.93
    1,2,4-trichlorobenzene 0.57
    4-methylpyridine 1.25
    dibutyl ether 0.64
    2,6-dimethyl-4-heptanol 0.4
    DEF 2.23
    dimethyl isosorbide 9.96
    tetrachloroethylene 0.74
    eugenol 3.11
    triacetin 2.65
    span 80 2.88
    1,4-butanediol 0.5
    1,1-dichloroethane 0.28
    2-methyl-1-pentanol 0.5
    methyl formate 1.56
    2-methyl-1-butanol 0.46
    n-decane 0.04
    butyronitrile 0.34
    3,7-dimethyl-1-octanol 0.43
    1-chlorooctane 0.19
    1-chlorotetradecane 0.08
    n-nonane 0.03
    undecane 0.03
    tert-butylcyclohexane 0.02
    cyclooctane 0.01
    cyclopentanol 0.89
    tetrahydropyran 0.96
    tert-amyl methyl ether 0.6
    2,5,8-trioxanonane 7.06
    1-hexene 0.11
    2-isopropoxyethanol 1.82
    2,2,2-trifluoroethanol 0.75
    methyl butyrate 0.94

    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