Suberenol

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  • Identifiers

    CAS number
    18529-47-0

    Molecular formula
    C15H16O4

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

    Safety labels

  • Odor profile

    Fragrance
    Sweet 53.27%
    Floral 52.71%
    Fruity 43.29%
    Woody 39.17%
    Powdery 36.09%
    Spicy 34.24%
    Balsamic 30.15%
    Vanilla 29.3%
    Berry 28.43%
    Dry 27.64%

     

    Flavor
    Bitter 60.62%
    Floral 27.74%
    Sweet 22.44%
    Fruity 21.72%
    Heather 19.3%
    Broom 19.2%
    Woody 19.01%
    Herbal 18.85%
    Genet 18.76%
    Parsley 18.3%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    8.13 (weak base)

    Molecular weight
    260.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    479°C

    Melting point expt.

    • 173 °C

    Flash point

    • 187.32 ˚C est.

  • Synonyms

    • Suberenol
    • (E)-Suberenol
    • trans-Suberenol
    • 6-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one
    • Coumarin, 6-(3-hydroxy-3-methyl-1-butenyl)-7-methoxy-, (E)-
    • 2H-1-Benzopyran-2-one, 6-(3-hydroxy-3-methyl-1-butenyl)-7-methoxy-, (E)-
    • 6-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-7-methoxy-2H-chromen-2-one
    • 6-(3-Hydroxy-3-methyl-1-butenyl)-7-methoxy-(E)-Coumarin
    • 6-((E)-3-hydroxy-3-methylbut-1-enyl)-7-methoxychromen-2-one
    • 6-((1E)-3-hydroxy-3-methylbut-1-en-1-yl)-7-methoxy-2H-chromen-2-one
    • RefChem:186225
    • LNFVZUMSDAIQDQ-VOTSOKGWSA-N
    • 18529-47-0
    • 6-[(E)-3-Hydroxy-3-methyl-1-butenyl]-7-methoxy-2H-1-benzopyran-2-one
    • TT3D5CTA3P
    • SCHEMBL29156991
    • SCHEMBL30018940
    • CHEBI:174410
    • DTXSID701318629
    • 7-METHOXY-6-(3-METHYL-3-OXIDANYL-BUT-1-ENYL)CHROMEN-2-ONE
    • 2H-1-Benzopyran-2-one, 6-(3-hydroxy-3-methyl-1-butenyl)-7-methoxy-
    • 6-(3-Hydroxy-3-methyl-1-buten-1-yl)-7-methoxy-2H-1-benzopyran-2-one
    • 6-[(1E)-3-Hydroxy-3-methyl-1-butenyl]-7-methoxy-2H-chromen-2-one #
    • 2H-1-Benzopyran-2-one, 6-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]-7-methoxy-
    • 2H-1-Benzopyran-2-one, 6-[(1E)-3-hydroxy-3-methyl-1-butenyl]-7-methoxy-
    • 6-[(1E)-3-Hydroxy-3-methyl-1-buten-1-yl]-7-methoxy-2H-1-benzopyran-2-one
    • 6-[(1E)-3-Hydroxy-3-methylbut-1-en-1-yl]-7-methoxy-2H-1-benzopyran-2-one
    • 18529-47-0

  • Applications

    Suberenol (CAS 18529-47-0) is primarily used as an intermediate and processing solvent in organic synthesis. In industrial settings it is commonly evaluated as a precursor for specialty chemicals and as a co-solvent in coatings, inks, and adhesive formulations. It may also function as a processing aid or stabilizer in certain polymerization and plastics formulation workflows, influencing cure behavior and material properties. Depending on purity and regulatory constraints, it can be considered for use in cosmetics or household products as a solvent carrier, though such applications are formulation- and region-dependent.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 53.08
    methanol 71.71
    isopropanol 26.11
    water 0.09
    ethyl acetate 34.14
    n-propanol 33.27
    acetone 76.13
    n-butanol 23.8
    acetonitrile 39.94
    DMF 394.48
    toluene 4.06
    isobutanol 22.67
    1,4-dioxane 87.84
    methyl acetate 62.99
    THF 229.07
    2-butanone 58.73
    n-pentanol 19.9
    sec-butanol 21.34
    n-hexane 0.11
    ethylene glycol 35.27
    NMP 173.03
    cyclohexane 0.19
    DMSO 415.15
    n-butyl acetate 27.19
    n-octanol 8.91
    chloroform 31.0
    n-propyl acetate 31.61
    acetic acid 102.54
    dichloromethane 32.85
    cyclohexanone 60.01
    propylene glycol 57.87
    isopropyl acetate 22.96
    DMAc 413.34
    2-ethoxyethanol 102.73
    isopentanol 24.46
    n-heptane 0.15
    ethyl formate 29.41
    1,2-dichloroethane 26.4
    n-hexanol 14.36
    2-methoxyethanol 204.14
    isobutyl acetate 24.93
    tetrachloromethane 1.5
    n-pentyl acetate 16.07
    transcutol 386.14
    n-heptanol 9.44
    ethylbenzene 3.63
    MIBK 25.85
    2-propoxyethanol 94.98
    tert-butanol 38.45
    MTBE 24.69
    2-butoxyethanol 44.2
    propionic acid 47.07
    o-xylene 3.97
    formic acid 64.08
    diethyl ether 12.9
    m-xylene 3.89
    p-xylene 6.39
    chlorobenzene 10.11
    dimethyl carbonate 42.47
    n-octane 0.12
    formamide 102.95
    cyclopentanone 112.12
    2-pentanone 31.85
    anisole 31.04
    cyclopentyl methyl ether 34.88
    gamma-butyrolactone 130.06
    1-methoxy-2-propanol 123.73
    pyridine 48.78
    3-pentanone 23.4
    furfural 105.81
    n-dodecane 0.27
    diethylene glycol 105.25
    diisopropyl ether 3.53
    tert-amyl alcohol 31.36
    acetylacetone 60.75
    n-hexadecane 0.31
    acetophenone 36.07
    methyl propionate 46.31
    isopentyl acetate 30.34
    trichloroethylene 70.21
    n-nonanol 9.4
    cyclohexanol 16.95
    benzyl alcohol 33.8
    2-ethylhexanol 10.59
    isooctanol 9.06
    dipropyl ether 10.32
    1,2-dichlorobenzene 12.22
    ethyl lactate 33.72
    propylene carbonate 56.75
    n-methylformamide 111.49
    2-pentanol 10.7
    n-pentane 0.07
    1-propoxy-2-propanol 55.8
    1-methoxy-2-propyl acetate 55.8
    2-(2-methoxypropoxy) propanol 72.45
    mesitylene 2.51
    ε-caprolactone 63.61
    p-cymene 4.43
    epichlorohydrin 166.3
    1,1,1-trichloroethane 12.74
    2-aminoethanol 59.35
    morpholine-4-carbaldehyde 227.57
    sulfolane 166.46
    2,2,4-trimethylpentane 0.34
    2-methyltetrahydrofuran 67.91
    n-hexyl acetate 25.76
    isooctane 0.21
    2-(2-butoxyethoxy)ethanol 91.9
    sec-butyl acetate 21.55
    tert-butyl acetate 32.14
    decalin 0.46
    glycerin 98.05
    diglyme 166.72
    acrylic acid 54.66
    isopropyl myristate 10.5
    n-butyric acid 44.71
    acetyl acetate 26.42
    di(2-ethylhexyl) phthalate 17.49
    ethyl propionate 28.53
    nitromethane 189.28
    1,2-diethoxyethane 52.73
    benzonitrile 25.76
    trioctyl phosphate 10.53
    1-bromopropane 6.3
    gamma-valerolactone 177.17
    n-decanol 7.1
    triethyl phosphate 18.6
    4-methyl-2-pentanol 10.13
    propionitrile 25.73
    vinylene carbonate 52.46
    1,1,2-trichlorotrifluoroethane 130.35
    DMS 45.21
    cumene 3.68
    2-octanol 5.36
    2-hexanone 31.05
    octyl acetate 14.05
    limonene 5.09
    1,2-dimethoxyethane 157.73
    ethyl orthosilicate 17.24
    tributyl phosphate 15.1
    diacetone alcohol 64.12
    N,N-dimethylaniline 24.14
    acrylonitrile 42.06
    aniline 20.33
    1,3-propanediol 72.2
    bromobenzene 7.23
    dibromomethane 11.91
    1,1,2,2-tetrachloroethane 57.76
    2-methyl-cyclohexyl acetate 26.54
    tetrabutyl urea 22.17
    diisobutyl methanol 7.38
    2-phenylethanol 28.14
    styrene 4.56
    dioctyl adipate 22.78
    dimethyl sulfate 82.09
    ethyl butyrate 22.42
    methyl lactate 52.24
    butyl lactate 26.57
    diethyl carbonate 19.87
    propanediol butyl ether 53.17
    triethyl orthoformate 22.77
    p-tert-butyltoluene 4.26
    methyl 4-tert-butylbenzoate 35.66
    morpholine 143.99
    tert-butylamine 11.3
    n-dodecanol 5.31
    dimethoxymethane 143.46
    ethylene carbonate 41.21
    cyrene 64.77
    2-ethoxyethyl acetate 41.62
    2-ethylhexyl acetate 22.05
    1,2,4-trichlorobenzene 20.6
    4-methylpyridine 50.12
    dibutyl ether 11.19
    2,6-dimethyl-4-heptanol 7.38
    DEF 64.02
    dimethyl isosorbide 102.14
    tetrachloroethylene 23.95
    eugenol 40.71
    triacetin 47.67
    span 80 42.05
    1,4-butanediol 25.69
    1,1-dichloroethane 14.37
    2-methyl-1-pentanol 21.32
    methyl formate 81.61
    2-methyl-1-butanol 22.65
    n-decane 0.41
    butyronitrile 22.56
    3,7-dimethyl-1-octanol 12.34
    1-chlorooctane 2.98
    1-chlorotetradecane 1.43
    n-nonane 0.28
    undecane 0.33
    tert-butylcyclohexane 0.48
    cyclooctane 0.08
    cyclopentanol 24.72
    tetrahydropyran 38.73
    tert-amyl methyl ether 20.63
    2,5,8-trioxanonane 123.72
    1-hexene 1.18
    2-isopropoxyethanol 60.96
    2,2,2-trifluoroethanol 31.79
    methyl butyrate 38.76

    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