Citrubuntin

Overview IFRA Request a quote

  • Identifiers

    CAS number
    74794-83-5

    Molecular formula
    C15H14O3

    SMILES
    CC(=C)/C=C/C1=C(C=C2C(=C1)C=CC(=O)O2)OC

    Safety labels

  • Odor profile

    Fragrance
    Spicy 55.92%
    Sweet 52.54%
    Herbal 48.08%
    Fruity 47.41%
    Woody 38.24%
    Mint 33.61%
    Warm 33.53%
    Floral 31.82%
    Citrus 28.95%
    Tobacco 28.02%

     

    Flavor
    Bitter 56.65%
    Lovage 20.15%
    Basil 19.91%
    Nitrile 19.22%
    Parsley 19.09%
    Broom 19.08%
    Oriental 19.08%
    Cedarleaf 19.01%
    Heather 18.99%
    Genet 18.68%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    7.01 (neutral)

    Molecular weight
    242.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    417°C

    Melting point expt.

    • 118 - 120 °C

    Flash point

    • 166.71 ˚C est.

  • Synonyms

    • Citrubuntin
    • Suberodiene
    • Dehydrosuberosin
    • SCHEMBL30689073
    • CHEBI:173747
    • DTXSID401161457
    • 74794-83-5
    • 7-methoxy-6-(3'-methylbuta-1',3'-dienyl)coumarin
    • 7-methoxy-6-[(1E)-3-methylbuta-1,3-dienyl]chromen-2-one
    • 7-Methoxy-6-(3-methyl-1,3-butadienyl)-2H-1-benzopyran-2-one, 9CI
    • 7-Methoxy-6-[(1E)-3-methyl-1,3-butadien-1-yl]-2H-1-benzopyran-2-one
    • 7-Methoxy-6-[(1E)-3-methylbuta-1,3-dien-1-yl]-2H-1-benzopyran-2-one
    • 74794-83-5

  • Applications

    Citrubuntin (CAS 74794-83-5) is typically used as an aroma compound and odorant, with applications in perfumery and flavor formulations; it is commonly evaluated as a fragrance ingredient in cosmetics and personal care; it may appear in household products and cleaning formulations as a fragrance additive; it is also considered for coatings, inks, and polymer formulations to impart citrus-like notes; usage is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 33.56
    methanol 30.24
    isopropanol 20.22
    water 0.01
    ethyl acetate 63.85
    n-propanol 27.68
    acetone 84.57
    n-butanol 23.8
    acetonitrile 47.6
    DMF 244.4
    toluene 39.02
    isobutanol 20.82
    1,4-dioxane 142.89
    methyl acetate 86.93
    THF 285.28
    2-butanone 94.01
    n-pentanol 20.11
    sec-butanol 21.86
    n-hexane 0.22
    ethylene glycol 9.46
    NMP 152.31
    cyclohexane 0.55
    DMSO 186.24
    n-butyl acetate 42.34
    n-octanol 6.21
    chloroform 146.14
    n-propyl acetate 46.95
    acetic acid 64.54
    dichloromethane 187.86
    cyclohexanone 98.56
    propylene glycol 16.03
    isopropyl acetate 39.65
    DMAc 321.34
    2-ethoxyethanol 76.77
    isopentanol 28.27
    n-heptane 0.3
    ethyl formate 31.16
    1,2-dichloroethane 142.05
    n-hexanol 18.59
    2-methoxyethanol 128.92
    isobutyl acetate 34.7
    tetrachloromethane 3.98
    n-pentyl acetate 21.81
    transcutol 397.32
    n-heptanol 8.97
    ethylbenzene 16.97
    MIBK 40.47
    2-propoxyethanol 79.76
    tert-butanol 35.59
    MTBE 40.66
    2-butoxyethanol 38.02
    propionic acid 34.33
    o-xylene 17.33
    formic acid 17.38
    diethyl ether 35.03
    m-xylene 19.4
    p-xylene 22.03
    chlorobenzene 45.04
    dimethyl carbonate 45.17
    n-octane 0.19
    formamide 47.37
    cyclopentanone 151.28
    2-pentanone 55.83
    anisole 70.35
    cyclopentyl methyl ether 66.11
    gamma-butyrolactone 144.08
    1-methoxy-2-propanol 86.61
    pyridine 161.01
    3-pentanone 45.54
    furfural 148.15
    n-dodecane 0.35
    diethylene glycol 66.26
    diisopropyl ether 8.05
    tert-amyl alcohol 32.02
    acetylacetone 93.86
    n-hexadecane 0.42
    acetophenone 60.71
    methyl propionate 63.44
    isopentyl acetate 48.0
    trichloroethylene 290.81
    n-nonanol 7.08
    cyclohexanol 22.79
    benzyl alcohol 53.02
    2-ethylhexanol 14.12
    isooctanol 9.3
    dipropyl ether 17.98
    1,2-dichlorobenzene 39.97
    ethyl lactate 26.2
    propylene carbonate 62.59
    n-methylformamide 65.61
    2-pentanol 13.32
    n-pentane 0.17
    1-propoxy-2-propanol 46.99
    1-methoxy-2-propyl acetate 73.02
    2-(2-methoxypropoxy) propanol 65.63
    mesitylene 8.2
    ε-caprolactone 86.09
    p-cymene 10.17
    epichlorohydrin 309.41
    1,1,1-trichloroethane 52.09
    2-aminoethanol 22.32
    morpholine-4-carbaldehyde 201.58
    sulfolane 165.25
    2,2,4-trimethylpentane 0.81
    2-methyltetrahydrofuran 123.2
    n-hexyl acetate 29.35
    isooctane 0.49
    2-(2-butoxyethoxy)ethanol 83.05
    sec-butyl acetate 35.44
    tert-butyl acetate 50.88
    decalin 1.18
    glycerin 33.72
    diglyme 187.6
    acrylic acid 38.14
    isopropyl myristate 13.27
    n-butyric acid 45.21
    acetyl acetate 42.65
    di(2-ethylhexyl) phthalate 20.82
    ethyl propionate 42.76
    nitromethane 150.19
    1,2-diethoxyethane 78.75
    benzonitrile 50.91
    trioctyl phosphate 10.09
    1-bromopropane 36.1
    gamma-valerolactone 212.25
    n-decanol 5.59
    triethyl phosphate 24.6
    4-methyl-2-pentanol 11.73
    propionitrile 37.43
    vinylene carbonate 62.84
    1,1,2-trichlorotrifluoroethane 139.14
    DMS 56.33
    cumene 11.42
    2-octanol 5.28
    2-hexanone 46.66
    octyl acetate 16.16
    limonene 12.35
    1,2-dimethoxyethane 158.49
    ethyl orthosilicate 22.95
    tributyl phosphate 15.84
    diacetone alcohol 69.17
    N,N-dimethylaniline 40.74
    acrylonitrile 60.14
    aniline 60.5
    1,3-propanediol 41.38
    bromobenzene 42.78
    dibromomethane 78.88
    1,1,2,2-tetrachloroethane 187.46
    2-methyl-cyclohexyl acetate 37.56
    tetrabutyl urea 21.68
    diisobutyl methanol 10.21
    2-phenylethanol 44.34
    styrene 23.15
    dioctyl adipate 28.04
    dimethyl sulfate 75.66
    ethyl butyrate 37.31
    methyl lactate 35.85
    butyl lactate 24.07
    diethyl carbonate 29.98
    propanediol butyl ether 33.72
    triethyl orthoformate 30.97
    p-tert-butyltoluene 9.49
    methyl 4-tert-butylbenzoate 43.49
    morpholine 206.22
    tert-butylamine 14.7
    n-dodecanol 4.5
    dimethoxymethane 149.28
    ethylene carbonate 47.25
    cyrene 59.06
    2-ethoxyethyl acetate 55.36
    2-ethylhexyl acetate 35.84
    1,2,4-trichlorobenzene 56.84
    4-methylpyridine 141.14
    dibutyl ether 14.58
    2,6-dimethyl-4-heptanol 10.21
    DEF 86.07
    dimethyl isosorbide 112.62
    tetrachloroethylene 77.58
    eugenol 48.35
    triacetin 49.84
    span 80 37.59
    1,4-butanediol 11.9
    1,1-dichloroethane 70.24
    2-methyl-1-pentanol 26.5
    methyl formate 50.99
    2-methyl-1-butanol 26.6
    n-decane 0.47
    butyronitrile 34.62
    3,7-dimethyl-1-octanol 12.2
    1-chlorooctane 4.15
    1-chlorotetradecane 2.14
    n-nonane 0.33
    undecane 0.4
    tert-butylcyclohexane 1.27
    cyclooctane 0.18
    cyclopentanol 27.2
    tetrahydropyran 89.06
    tert-amyl methyl ether 33.77
    2,5,8-trioxanonane 126.41
    1-hexene 3.86
    2-isopropoxyethanol 51.94
    2,2,2-trifluoroethanol 18.58
    methyl butyrate 53.2

    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