Citrunobin

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  • Identifiers

    CAS number
    126026-23-1

    Molecular formula
    C21H20O5

    SMILES
    CC1(C=CC2=C(C=C(C(=C2O1)C(=O)/C=C/C3=CC=C(C=C3)O)O)OC)C

    Safety labels

  • Odor profile

    Fragrance
    Sweet 53.57%
    Spicy 45.3%
    Balsamic 36.96%
    Floral 33.42%
    Phenolic 32.78%
    Fruity 32.45%
    Woody 31.98%
    Vanilla 31.33%
    Powdery 28.88%
    Herbal 25.84%

     

    Flavor
    Bitter 90.83%
    Odorless 23.78%
    Bland 19.89%
    Lovage 19.78%
    Parsley 19.63%
    Cedarleaf 19.38%
    Broom 18.74%
    Heather 18.65%
    Nitrile 18.55%
    Sweet-like 18.38%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    8.83 (weak base)

    Molecular weight
    352.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    861°C

    Melting point expt.

    • 182 - 184 °C

    Flash point

    • 208.1 ˚C est.

  • Synonyms

    • Citrunobin
    • 126026-23-1
    • (E)-1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
    • RefChem:126607
    • CHEBI:175512
    • DTXSID701318455
    • LMPK12120308
    • (2E)-1-(7-Hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
    • 126026-23-1

  • Applications

    Citrunobin (CAS 126026-23-1) has potential applications across several industries, depending on formulation and regulatory limits. In perfumery and fragrances, it may be used as an odorant or fragrance ingredient. In cosmetics and personal care, it can be evaluated as a solvent or fragrance additive that supports formulation. In coatings and inks, it may act as a processing aid or solvent to optimize film formation and viscosity. In polymers and plastics processing, it could serve as an additive or processing aid to influence compatibility or stability. In household and cleaning products, it can function as a solvent or formulation component. Its use should be validated in each market and subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9.98
    methanol 34.17
    isopropanol 15.85
    water 0.03
    ethyl acetate 70.26
    n-propanol 18.39
    acetone 191.3
    n-butanol 14.8
    acetonitrile 72.13
    DMF 277.48
    toluene 12.2
    isobutanol 16.56
    1,4-dioxane 159.72
    methyl acetate 107.8
    THF 600.78
    2-butanone 114.07
    n-pentanol 12.97
    sec-butanol 13.3
    n-hexane 0.17
    ethylene glycol 13.14
    NMP 215.73
    cyclohexane 0.59
    DMSO 721.51
    n-butyl acetate 32.4
    n-octanol 11.55
    chloroform 145.02
    n-propyl acetate 40.33
    acetic acid 77.09
    dichloromethane 116.21
    cyclohexanone 125.23
    propylene glycol 25.86
    isopropyl acetate 40.02
    DMAc 385.99
    2-ethoxyethanol 60.04
    isopentanol 16.91
    n-heptane 0.31
    ethyl formate 49.4
    1,2-dichloroethane 87.27
    n-hexanol 9.89
    2-methoxyethanol 133.04
    isobutyl acetate 28.57
    tetrachloromethane 6.23
    n-pentyl acetate 22.24
    transcutol 211.19
    n-heptanol 9.06
    ethylbenzene 5.93
    MIBK 38.94
    2-propoxyethanol 83.4
    tert-butanol 30.21
    MTBE 22.09
    2-butoxyethanol 37.69
    propionic acid 39.94
    o-xylene 7.53
    formic acid 29.0
    diethyl ether 17.25
    m-xylene 7.74
    p-xylene 10.55
    chlorobenzene 30.2
    dimethyl carbonate 91.49
    n-octane 0.21
    formamide 68.17
    cyclopentanone 296.73
    2-pentanone 62.8
    anisole 40.57
    cyclopentyl methyl ether 63.17
    gamma-butyrolactone 305.7
    1-methoxy-2-propanol 104.64
    pyridine 93.08
    3-pentanone 56.05
    furfural 166.58
    n-dodecane 0.56
    diethylene glycol 77.11
    diisopropyl ether 5.2
    tert-amyl alcohol 18.5
    acetylacetone 140.85
    n-hexadecane 0.67
    acetophenone 46.2
    methyl propionate 92.49
    isopentyl acetate 33.77
    trichloroethylene 215.85
    n-nonanol 12.08
    cyclohexanol 20.88
    benzyl alcohol 32.53
    2-ethylhexanol 9.23
    isooctanol 8.94
    dipropyl ether 15.97
    1,2-dichlorobenzene 29.67
    ethyl lactate 37.79
    propylene carbonate 100.44
    n-methylformamide 107.68
    2-pentanol 8.59
    n-pentane 0.14
    1-propoxy-2-propanol 55.06
    1-methoxy-2-propyl acetate 77.27
    2-(2-methoxypropoxy) propanol 62.27
    mesitylene 4.69
    ε-caprolactone 90.94
    p-cymene 6.25
    epichlorohydrin 354.0
    1,1,1-trichloroethane 57.08
    2-aminoethanol 20.17
    morpholine-4-carbaldehyde 222.35
    sulfolane 364.44
    2,2,4-trimethylpentane 0.4
    2-methyltetrahydrofuran 114.27
    n-hexyl acetate 33.03
    isooctane 0.3
    2-(2-butoxyethoxy)ethanol 74.77
    sec-butyl acetate 26.81
    tert-butyl acetate 44.31
    decalin 0.8
    glycerin 57.89
    diglyme 156.56
    acrylic acid 46.79
    isopropyl myristate 16.11
    n-butyric acid 48.37
    acetyl acetate 60.99
    di(2-ethylhexyl) phthalate 22.34
    ethyl propionate 44.25
    nitromethane 314.22
    1,2-diethoxyethane 54.64
    benzonitrile 39.06
    trioctyl phosphate 15.04
    1-bromopropane 16.42
    gamma-valerolactone 290.24
    n-decanol 9.42
    triethyl phosphate 25.17
    4-methyl-2-pentanol 8.44
    propionitrile 48.59
    vinylene carbonate 93.44
    1,1,2-trichlorotrifluoroethane 181.22
    DMS 63.24
    cumene 5.04
    2-octanol 5.94
    2-hexanone 42.29
    octyl acetate 21.11
    limonene 7.51
    1,2-dimethoxyethane 146.29
    ethyl orthosilicate 21.13
    tributyl phosphate 20.05
    diacetone alcohol 69.36
    N,N-dimethylaniline 24.69
    acrylonitrile 76.25
    aniline 29.68
    1,3-propanediol 36.16
    bromobenzene 29.05
    dibromomethane 46.39
    1,1,2,2-tetrachloroethane 154.69
    2-methyl-cyclohexyl acetate 31.67
    tetrabutyl urea 29.2
    diisobutyl methanol 7.44
    2-phenylethanol 29.32
    styrene 8.69
    dioctyl adipate 31.87
    dimethyl sulfate 159.72
    ethyl butyrate 31.01
    methyl lactate 73.71
    butyl lactate 29.39
    diethyl carbonate 29.12
    propanediol butyl ether 40.97
    triethyl orthoformate 29.63
    p-tert-butyltoluene 5.67
    methyl 4-tert-butylbenzoate 41.84
    morpholine 172.45
    tert-butylamine 8.61
    n-dodecanol 7.14
    dimethoxymethane 216.79
    ethylene carbonate 79.43
    cyrene 74.13
    2-ethoxyethyl acetate 50.88
    2-ethylhexyl acetate 25.1
    1,2,4-trichlorobenzene 47.94
    4-methylpyridine 70.19
    dibutyl ether 15.38
    2,6-dimethyl-4-heptanol 7.44
    DEF 74.16
    dimethyl isosorbide 133.27
    tetrachloroethylene 63.96
    eugenol 40.51
    triacetin 58.21
    span 80 39.35
    1,4-butanediol 14.1
    1,1-dichloroethane 61.01
    2-methyl-1-pentanol 13.74
    methyl formate 125.01
    2-methyl-1-butanol 14.83
    n-decane 0.78
    butyronitrile 31.37
    3,7-dimethyl-1-octanol 13.41
    1-chlorooctane 5.71
    1-chlorotetradecane 2.86
    n-nonane 0.54
    undecane 0.66
    tert-butylcyclohexane 0.68
    cyclooctane 0.25
    cyclopentanol 39.67
    tetrahydropyran 81.58
    tert-amyl methyl ether 16.91
    2,5,8-trioxanonane 119.92
    1-hexene 1.44
    2-isopropoxyethanol 42.2
    2,2,2-trifluoroethanol 31.15
    methyl butyrate 53.14

    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