Suberosin

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  • Identifiers

    CAS number
    581-31-7

    Molecular formula
    C15H16O3

    SMILES
    CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)OC)C

    Safety labels

  • Odor profile

    Fragrance
    Herbal 49.83%
    Spicy 47.18%
    Sweet 38.62%
    Woody 34.01%
    Phenolic 31.49%
    Fruity 31.29%
    Dry 29.31%
    Tobacco 28.06%
    Warm 27.98%
    Animal 26.37%

     

    Flavor
    Bitter 54.79%
    Herbal 30.14%
    Woody 29.91%
    Spice 29.2%
    Spicy 26.93%
    Minty 22.34%
    Balsam 21.41%
    Parsley 20.63%
    Lovage 20.31%
    Warm 20.2%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    8.2 (weak base)

    Molecular weight
    244.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    389°C

    Flash point

    • 165.55 ˚C est.

  • Synonyms

    • Suberosin
    • 581-31-7
    • 7-methoxy-6-(3-methylbut-2-enyl)chromen-2-one
    • CHEBI:69041
    • DTXSID20206820
    • RefChem:186239
    • DTXCID50129311
    • Coumarin, 7-methoxy-6-(3-methyl-2-butenyl)-
    • 2H-1-Benzopyran-2-one, 7-methoxy-6-(3-methyl-2-butenyl)-
    • 7-Methoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one
    • NSC31869
    • 7-methoxy-6-prenylcoumarin
    • CHEMBL1928409
    • 2H-1-Benzopyran-2-one, 7-methoxy-6-(3-methyl-2-butenyl)- (9CI)
    • NSC 31869
    • MEGxp0_001424
    • orb1301483
    • SCHEMBL6273982
    • ACon1_000574
    • RSZDAYHEZSRVHS-UHFFFAOYSA-N
    • HY-N1196
    • BDBM50361375
    • NSC-31869
    • AKOS028108564
    • EBC-616743
    • FS65527
    • AC-34687
    • MS-23456
    • NCI60_002737
    • CS-0016488
    • NS00067891
    • G12485
    • Q27137382
    • 7-Methoxy-6-(3-methyl-2-butenyl)-2H-chromen-2-one #
    • 7-Methoxy-6-(3-methyl-2-buten-1-yl)-2H-chromen-2-one
    • 7-Methoxy-6-(3-methylbut-2-en-1-yl)-2H-1-benzopyran-2-one
    • 581-31-7

  • Applications

    Suberosin (CAS 581-31-7) is primarily employed as a fragrance-related ingredient and chemical intermediate: in perfumery it serves as an odorant and can act as a fragrance fixative; in cosmetics and personal care products it may be used as a fragrance component; it is also evaluated for use in household products such as air fresheners as an odor-active additive; commercially it functions as an intermediate for the synthesis of other coumarin-based fragrance compounds; and it may be explored as a precursor or functionalized derivative in related polymer or coating formulations, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 54.46
    methanol 48.71
    isopropanol 31.57
    water 0.01
    ethyl acetate 97.41
    n-propanol 47.54
    acetone 107.92
    n-butanol 40.26
    acetonitrile 66.54
    DMF 318.5
    toluene 61.64
    isobutanol 33.87
    1,4-dioxane 217.45
    methyl acetate 127.96
    THF 302.87
    2-butanone 130.93
    n-pentanol 31.54
    sec-butanol 33.78
    n-hexane 0.76
    ethylene glycol 13.01
    NMP 186.63
    cyclohexane 1.93
    DMSO 186.26
    n-butyl acetate 62.35
    n-octanol 8.68
    chloroform 291.79
    n-propyl acetate 63.77
    acetic acid 83.47
    dichloromethane 328.14
    cyclohexanone 138.23
    propylene glycol 21.25
    isopropyl acetate 57.25
    DMAc 401.39
    2-ethoxyethanol 105.92
    isopentanol 44.18
    n-heptane 0.65
    ethyl formate 42.78
    1,2-dichloroethane 250.64
    n-hexanol 29.96
    2-methoxyethanol 173.72
    isobutyl acetate 49.33
    tetrachloromethane 10.88
    n-pentyl acetate 32.2
    transcutol 503.16
    n-heptanol 13.28
    ethylbenzene 27.19
    MIBK 55.36
    2-propoxyethanol 111.27
    tert-butanol 53.72
    MTBE 66.5
    2-butoxyethanol 52.4
    propionic acid 51.91
    o-xylene 29.77
    formic acid 25.18
    diethyl ether 67.86
    m-xylene 33.35
    p-xylene 37.81
    chlorobenzene 77.66
    dimethyl carbonate 59.54
    n-octane 0.41
    formamide 67.83
    cyclopentanone 185.03
    2-pentanone 81.52
    anisole 92.52
    cyclopentyl methyl ether 94.26
    gamma-butyrolactone 179.4
    1-methoxy-2-propanol 109.74
    pyridine 223.49
    3-pentanone 71.78
    furfural 188.97
    n-dodecane 0.52
    diethylene glycol 87.76
    diisopropyl ether 13.96
    tert-amyl alcohol 47.21
    acetylacetone 123.13
    n-hexadecane 0.64
    acetophenone 82.59
    methyl propionate 95.59
    isopentyl acetate 69.31
    trichloroethylene 470.26
    n-nonanol 9.84
    cyclohexanol 36.67
    benzyl alcohol 70.98
    2-ethylhexanol 20.59
    isooctanol 13.38
    dipropyl ether 24.48
    1,2-dichlorobenzene 69.12
    ethyl lactate 32.49
    propylene carbonate 81.42
    n-methylformamide 88.37
    2-pentanol 21.47
    n-pentane 0.59
    1-propoxy-2-propanol 59.64
    1-methoxy-2-propyl acetate 96.39
    2-(2-methoxypropoxy) propanol 80.66
    mesitylene 14.95
    ε-caprolactone 125.77
    p-cymene 14.83
    epichlorohydrin 392.61
    1,1,1-trichloroethane 104.13
    2-aminoethanol 33.6
    morpholine-4-carbaldehyde 272.57
    sulfolane 188.51
    2,2,4-trimethylpentane 1.61
    2-methyltetrahydrofuran 161.67
    n-hexyl acetate 42.12
    isooctane 0.96
    2-(2-butoxyethoxy)ethanol 102.58
    sec-butyl acetate 48.97
    tert-butyl acetate 69.1
    decalin 2.43
    glycerin 39.69
    diglyme 237.38
    acrylic acid 54.04
    isopropyl myristate 17.56
    n-butyric acid 64.9
    acetyl acetate 63.03
    di(2-ethylhexyl) phthalate 26.78
    ethyl propionate 58.75
    nitromethane 196.26
    1,2-diethoxyethane 106.87
    benzonitrile 73.87
    trioctyl phosphate 13.36
    1-bromopropane 70.71
    gamma-valerolactone 274.51
    n-decanol 7.46
    triethyl phosphate 30.85
    4-methyl-2-pentanol 17.86
    propionitrile 57.76
    vinylene carbonate 86.49
    1,1,2-trichlorotrifluoroethane 193.69
    DMS 79.38
    cumene 17.14
    2-octanol 7.8
    2-hexanone 64.96
    octyl acetate 21.49
    limonene 17.78
    1,2-dimethoxyethane 197.45
    ethyl orthosilicate 29.23
    tributyl phosphate 20.79
    diacetone alcohol 82.43
    N,N-dimethylaniline 56.14
    acrylonitrile 89.3
    aniline 91.34
    1,3-propanediol 56.3
    bromobenzene 76.62
    dibromomethane 162.19
    1,1,2,2-tetrachloroethane 325.11
    2-methyl-cyclohexyl acetate 49.88
    tetrabutyl urea 27.74
    diisobutyl methanol 13.55
    2-phenylethanol 60.87
    styrene 36.58
    dioctyl adipate 35.87
    dimethyl sulfate 93.64
    ethyl butyrate 48.21
    methyl lactate 44.54
    butyl lactate 31.84
    diethyl carbonate 38.88
    propanediol butyl ether 43.27
    triethyl orthoformate 39.59
    p-tert-butyltoluene 13.7
    methyl 4-tert-butylbenzoate 55.68
    morpholine 300.73
    tert-butylamine 24.66
    n-dodecanol 5.93
    dimethoxymethane 194.49
    ethylene carbonate 67.75
    cyrene 74.24
    2-ethoxyethyl acetate 79.16
    2-ethylhexyl acetate 54.83
    1,2,4-trichlorobenzene 93.65
    4-methylpyridine 204.79
    dibutyl ether 19.98
    2,6-dimethyl-4-heptanol 13.55
    DEF 130.02
    dimethyl isosorbide 136.63
    tetrachloroethylene 149.97
    eugenol 61.19
    triacetin 65.54
    span 80 47.95
    1,4-butanediol 17.97
    1,1-dichloroethane 135.34
    2-methyl-1-pentanol 39.79
    methyl formate 63.39
    2-methyl-1-butanol 42.78
    n-decane 0.77
    butyronitrile 51.21
    3,7-dimethyl-1-octanol 16.4
    1-chlorooctane 6.44
    1-chlorotetradecane 3.08
    n-nonane 0.57
    undecane 0.62
    tert-butylcyclohexane 2.37
    cyclooctane 0.57
    cyclopentanol 37.57
    tetrahydropyran 140.66
    tert-amyl methyl ether 51.19
    2,5,8-trioxanonane 157.03
    1-hexene 9.11
    2-isopropoxyethanol 73.84
    2,2,2-trifluoroethanol 27.47
    methyl butyrate 72.85

    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