Geraldol

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  • Identifiers

    CAS number
    21511-25-1

    Molecular formula
    C16H12O6

    SMILES
    COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 65.41%
    Burnt 44.84%
    Vanilla 44.77%
    Odorless 36.88%
    Smoky 35.8%
    Spicy 34.43%
    Balsamic 32.34%
    Sweet 31.62%
    Medicinal 29.74%
    Caramellic 27.3%

     

    Flavor
    Bitter 91.83%
    Eugenol 21.11%
    Sweet-like 21.07%
    Odorless 20.49%
    Parsley 20.48%
    Curry 19.94%
    Cedarleaf 19.93%
    Very strong 19.88%
    Lovage 19.76%
    Ham 19.76%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    9.75 (weak base)

    Molecular weight
    300.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    839°C

    Flash point

    • 226.71 ˚C est.

  • Synonyms

    • Geraldol
    • 21511-25-1
    • 3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
    • 2KR35TI2XV
    • UNII-2KR35TI2XV
    • 3,7,4'-Trihydroxy-3'-methoxyflavone
    • DTXSID30175851
    • 4H-1-Benzopyran-4-one, 3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-
    • EINECS 244-414-1
    • 3,7-DIHYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-4H-1-BENZOPYRAN-4-ONE
    • RefChem:142967
    • DTXCID0098342
    • 3,4',7-trihydroxy-3'-methoxyflavone
    • 244-414-1
    • WRFQRUBJBPLPAM-UHFFFAOYSA-N
    • 3'-Methoxy-3,7,4'-trihydroxyflavone
    • MFCD00017311
    • 3,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromen-4-one
    • geraldo l
    • Geraldol (13)
    • SCHEMBL620712
    • SPECTRUM1505149
    • CHEMBL509256
    • orb1682503
    • SCHEMBL29394734
    • SCHEMBL31122383
    • BDBM153269
    • LMPK12111568
    • AKOS040761779
    • CCG-208646
    • FM65752
    • NCGC00096044-01
    • NCGC00096044-02
    • FS-10674
    • DB-045605
    • CS-0148996
    • NS00026890
    • ST50331616
    • H42823
    • 3,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-benzopyrone
    • 21511-25-1

  • Applications

    Geraldol, CAS 21511-25-1, is typically used as an intermediate in organic synthesis and may serve as a building block for fragrance and flavor compounds; it can function as a solvent or co-solvent in formulation processes and may be evaluated for use in cosmetics and personal care as a fragrance ingredient or solubilizer; it is considered for applications in household cleaning products as a solvent or processing aid; in industrial manufacturing it may appear as an intermediate or additive for polymers and coatings, inks, and adhesives; its role as a processing aid or stabilizer in polymer formulations is also contemplated.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.38
    methanol 0.39
    isopropanol 0.5
    water 0.0
    ethyl acetate 0.64
    n-propanol 0.86
    acetone 0.13
    n-butanol 0.86
    acetonitrile 0.09
    DMF 6.84
    toluene 0.05
    isobutanol 0.55
    1,4-dioxane 1.54
    methyl acetate 0.65
    THF 9.92
    2-butanone 1.26
    n-pentanol 0.49
    sec-butanol 1.5
    n-hexane 0.0
    ethylene glycol 0.74
    NMP 6.91
    cyclohexane 0.0
    DMSO 16.37
    n-butyl acetate 0.79
    n-octanol 0.62
    chloroform 0.01
    n-propyl acetate 0.53
    acetic acid 0.75
    dichloromethane 0.03
    cyclohexanone 1.44
    propylene glycol 0.88
    isopropyl acetate 0.68
    DMAc 14.72
    2-ethoxyethanol 5.12
    isopentanol 0.93
    n-heptane 0.02
    ethyl formate 0.26
    1,2-dichloroethane 0.07
    n-hexanol 0.55
    2-methoxyethanol 11.54
    isobutyl acetate 0.24
    tetrachloromethane 0.01
    n-pentyl acetate 1.09
    transcutol 19.36
    n-heptanol 0.83
    ethylbenzene 0.05
    MIBK 0.73
    2-propoxyethanol 6.43
    tert-butanol 1.14
    MTBE 0.85
    2-butoxyethanol 4.13
    propionic acid 0.91
    o-xylene 0.1
    formic acid 1.07
    diethyl ether 0.47
    m-xylene 0.06
    p-xylene 0.06
    chlorobenzene 0.02
    dimethyl carbonate 0.98
    n-octane 0.01
    formamide 2.48
    cyclopentanone 2.91
    2-pentanone 0.75
    anisole 0.51
    cyclopentyl methyl ether 1.48
    gamma-butyrolactone 3.75
    1-methoxy-2-propanol 9.75
    pyridine 0.93
    3-pentanone 0.67
    furfural 2.95
    n-dodecane 0.02
    diethylene glycol 6.65
    diisopropyl ether 0.15
    tert-amyl alcohol 2.42
    acetylacetone 1.16
    n-hexadecane 0.02
    acetophenone 0.73
    methyl propionate 1.32
    isopentyl acetate 1.02
    trichloroethylene 0.13
    n-nonanol 0.81
    cyclohexanol 0.82
    benzyl alcohol 0.65
    2-ethylhexanol 0.57
    isooctanol 0.77
    dipropyl ether 0.85
    1,2-dichlorobenzene 0.05
    ethyl lactate 1.27
    propylene carbonate 0.84
    n-methylformamide 1.69
    2-pentanol 0.86
    n-pentane 0.0
    1-propoxy-2-propanol 5.09
    1-methoxy-2-propyl acetate 3.36
    2-(2-methoxypropoxy) propanol 6.33
    mesitylene 0.05
    ε-caprolactone 2.08
    p-cymene 0.18
    epichlorohydrin 3.92
    1,1,1-trichloroethane 0.02
    2-aminoethanol 1.44
    morpholine-4-carbaldehyde 10.13
    sulfolane 11.31
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 2.49
    n-hexyl acetate 1.45
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 7.61
    sec-butyl acetate 0.53
    tert-butyl acetate 1.35
    decalin 0.01
    glycerin 4.88
    diglyme 14.83
    acrylic acid 0.99
    isopropyl myristate 0.67
    n-butyric acid 0.96
    acetyl acetate 0.3
    di(2-ethylhexyl) phthalate 0.84
    ethyl propionate 0.82
    nitromethane 1.76
    1,2-diethoxyethane 3.03
    benzonitrile 0.23
    trioctyl phosphate 0.63
    1-bromopropane 0.05
    gamma-valerolactone 7.13
    n-decanol 0.59
    triethyl phosphate 1.01
    4-methyl-2-pentanol 0.55
    propionitrile 0.29
    vinylene carbonate 0.57
    1,1,2-trichlorotrifluoroethane 5.09
    DMS 1.46
    cumene 0.06
    2-octanol 0.58
    2-hexanone 0.63
    octyl acetate 0.89
    limonene 0.25
    1,2-dimethoxyethane 7.33
    ethyl orthosilicate 0.97
    tributyl phosphate 0.73
    diacetone alcohol 4.69
    N,N-dimethylaniline 0.62
    acrylonitrile 0.51
    aniline 0.41
    1,3-propanediol 2.75
    bromobenzene 0.02
    dibromomethane 0.01
    1,1,2,2-tetrachloroethane 0.2
    2-methyl-cyclohexyl acetate 0.95
    tetrabutyl urea 1.34
    diisobutyl methanol 0.52
    2-phenylethanol 0.88
    styrene 0.04
    dioctyl adipate 1.28
    dimethyl sulfate 3.42
    ethyl butyrate 0.9
    methyl lactate 3.04
    butyl lactate 1.87
    diethyl carbonate 0.64
    propanediol butyl ether 3.44
    triethyl orthoformate 1.47
    p-tert-butyltoluene 0.19
    methyl 4-tert-butylbenzoate 2.47
    morpholine 4.62
    tert-butylamine 0.32
    n-dodecanol 0.41
    dimethoxymethane 5.59
    ethylene carbonate 0.43
    cyrene 4.44
    2-ethoxyethyl acetate 2.6
    2-ethylhexyl acetate 0.71
    1,2,4-trichlorobenzene 0.13
    4-methylpyridine 0.5
    dibutyl ether 0.87
    2,6-dimethyl-4-heptanol 0.52
    DEF 3.02
    dimethyl isosorbide 8.28
    tetrachloroethylene 0.12
    eugenol 2.92
    triacetin 2.39
    span 80 3.43
    1,4-butanediol 0.57
    1,1-dichloroethane 0.02
    2-methyl-1-pentanol 0.76
    methyl formate 0.74
    2-methyl-1-butanol 1.16
    n-decane 0.03
    butyronitrile 0.21
    3,7-dimethyl-1-octanol 0.7
    1-chlorooctane 0.17
    1-chlorotetradecane 0.07
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.01
    cyclooctane 0.0
    cyclopentanol 1.01
    tetrahydropyran 0.83
    tert-amyl methyl ether 1.53
    2,5,8-trioxanonane 10.91
    1-hexene 0.03
    2-isopropoxyethanol 2.95
    2,2,2-trifluoroethanol 0.44
    methyl butyrate 0.93

    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