Isopetasol

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  • Identifiers

    CAS number
    469-67-0

    Molecular formula
    C15H22O2

    SMILES
    C[C@H]1[C@@H](CCC2=CC(=O)C(=C(C)C)C[C@]12C)O

    Safety labels

  • Odor profile

    Fragrance
    Mint 55.25%
    Woody 51.37%
    Herbal 45.09%
    Spicy 40.7%
    Camphoreous 40.27%
    Sweet 38.1%
    Tobacco 33.4%
    Fresh 33.14%
    Fruity 28.26%
    Phenolic 27.36%

     

    Flavor
    Minty 50.97%
    Bitter 35.01%
    Herbal 34.48%
    Fresh 30.39%
    Spicy 25.86%
    Mint 24.39%
    Spearmint 23.93%
    Spice 23.05%
    Basil 22.62%
    Camphor 21.94%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    8.79 (weak base)

    Molecular weight
    234.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    434°C

    Flash point

    • 140.88 ˚C est.

  • Synonyms

    • ISOPETASOL
    • (+)-Isopetasol
    • 469-67-0
    • UNII-3612JYH60G
    • 3612JYH60G
    • Eremophila-7(11),9-dien-8-one, 3alpha-hydroxy-
    • 2(3H)-NAPHTHALENONE, 4,4A,5,6,7,8-HEXAHYDRO-6-HYDROXY-4A,5-DIMETHYL-3-(1-METHYLETHYLIDENE)-, (4AR,5R,6R)-
    • RefChem:40059
    • 2(3H)-NAPHTHALENONE, 4,4A,5,6,7,8-HEXAHYDRO-6-HYDROXY-4A,5-DIMETHYL-3-(1-METHYLETHYLIDENE)-, (4AR-(4Aalpha,5alpha,6beta))-
    • (4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one
    • orb1991870
    • SCHEMBL30179553
    • CHEBI:181653
    • AKOS040734884
    • NCGC00381379-01
    • Q27256502
    • EREMOPHILA-7(11),9-DIEN-8-ONE, 3.ALPHA.-HYDROXY-
    • 2(3H)-NAPHTHALENONE, 4,4A,5,6,7,8-HEXAHYDRO-6-HYDROXY-4A,5-DIMETHYL-3-(1-METHYLETHYLIDENE)-, (4AR-(4A.ALPHA.,5.ALPHA.,6.BETA.))-
    • NCGC00381379-01_C15H22O2_(4aR,5R,6R)-6-Hydroxy-3-isopropylidene-4a,5-dimethyl-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone
    • 469-67-0

  • Applications

    Isopetasol (CAS 469-67-0) is primarily used as an intermediate in industrial organic synthesis; it can function as a solvent or processing aid in coatings, inks, and polymer formulations; it has been evaluated as an odorant or fragrance component in perfumery; it may serve as a solvent or processing aid in cosmetics/personal care products; and it can appear in household products and cleaning formulations where solvent properties are needed.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 86.74
    methanol 113.7
    isopropanol 101.58
    water 0.43
    ethyl acetate 117.27
    n-propanol 104.8
    acetone 126.65
    n-butanol 91.59
    acetonitrile 96.04
    DMF 322.33
    toluene 173.93
    isobutanol 72.33
    1,4-dioxane 403.49
    methyl acetate 140.83
    THF 426.66
    2-butanone 170.45
    n-pentanol 48.24
    sec-butanol 66.59
    n-hexane 4.0
    ethylene glycol 13.96
    NMP 144.31
    cyclohexane 15.95
    DMSO 118.62
    n-butyl acetate 115.11
    n-octanol 37.89
    chloroform 463.63
    n-propyl acetate 76.85
    acetic acid 50.8
    dichloromethane 310.1
    cyclohexanone 230.81
    propylene glycol 21.91
    isopropyl acetate 82.74
    DMAc 195.6
    2-ethoxyethanol 82.75
    isopentanol 80.4
    n-heptane 3.72
    ethyl formate 73.13
    1,2-dichloroethane 181.78
    n-hexanol 92.9
    2-methoxyethanol 158.67
    isobutyl acetate 60.11
    tetrachloromethane 64.85
    n-pentyl acetate 77.3
    transcutol 289.24
    n-heptanol 52.74
    ethylbenzene 72.06
    MIBK 82.03
    2-propoxyethanol 169.96
    tert-butanol 124.04
    MTBE 91.05
    2-butoxyethanol 99.49
    propionic acid 61.7
    o-xylene 97.36
    formic acid 25.29
    diethyl ether 105.27
    m-xylene 104.54
    p-xylene 98.2
    chlorobenzene 148.71
    dimethyl carbonate 60.48
    n-octane 2.46
    formamide 57.89
    cyclopentanone 261.57
    2-pentanone 115.18
    anisole 125.25
    cyclopentyl methyl ether 116.04
    gamma-butyrolactone 233.49
    1-methoxy-2-propanol 140.81
    pyridine 285.85
    3-pentanone 99.77
    furfural 203.69
    n-dodecane 2.12
    diethylene glycol 106.89
    diisopropyl ether 30.43
    tert-amyl alcohol 76.02
    acetylacetone 124.86
    n-hexadecane 2.62
    acetophenone 111.78
    methyl propionate 104.47
    isopentyl acetate 111.96
    trichloroethylene 362.75
    n-nonanol 36.87
    cyclohexanol 88.03
    benzyl alcohol 97.24
    2-ethylhexanol 49.66
    isooctanol 44.49
    dipropyl ether 46.77
    1,2-dichlorobenzene 126.72
    ethyl lactate 43.22
    propylene carbonate 115.83
    n-methylformamide 116.9
    2-pentanol 53.8
    n-pentane 5.32
    1-propoxy-2-propanol 113.84
    1-methoxy-2-propyl acetate 127.62
    2-(2-methoxypropoxy) propanol 86.1
    mesitylene 59.88
    ε-caprolactone 170.65
    p-cymene 40.09
    epichlorohydrin 270.16
    1,1,1-trichloroethane 179.92
    2-aminoethanol 39.96
    morpholine-4-carbaldehyde 223.5
    sulfolane 174.74
    2,2,4-trimethylpentane 4.54
    2-methyltetrahydrofuran 182.1
    n-hexyl acetate 92.15
    isooctane 4.53
    2-(2-butoxyethoxy)ethanol 114.6
    sec-butyl acetate 60.16
    tert-butyl acetate 92.69
    decalin 9.35
    glycerin 37.84
    diglyme 217.54
    acrylic acid 54.15
    isopropyl myristate 35.99
    n-butyric acid 90.73
    acetyl acetate 75.72
    di(2-ethylhexyl) phthalate 44.99
    ethyl propionate 70.91
    nitromethane 129.94
    1,2-diethoxyethane 108.25
    benzonitrile 128.13
    trioctyl phosphate 31.04
    1-bromopropane 98.22
    gamma-valerolactone 308.17
    n-decanol 26.35
    triethyl phosphate 42.81
    4-methyl-2-pentanol 42.67
    propionitrile 120.89
    vinylene carbonate 134.15
    1,1,2-trichlorotrifluoroethane 138.24
    DMS 100.5
    cumene 46.67
    2-octanol 33.97
    2-hexanone 77.47
    octyl acetate 44.89
    limonene 44.63
    1,2-dimethoxyethane 187.95
    ethyl orthosilicate 42.45
    tributyl phosphate 35.41
    diacetone alcohol 102.46
    N,N-dimethylaniline 81.64
    acrylonitrile 141.9
    aniline 156.17
    1,3-propanediol 71.07
    bromobenzene 149.21
    dibromomethane 194.78
    1,1,2,2-tetrachloroethane 296.48
    2-methyl-cyclohexyl acetate 72.14
    tetrabutyl urea 45.26
    diisobutyl methanol 34.05
    2-phenylethanol 121.08
    styrene 79.5
    dioctyl adipate 49.92
    dimethyl sulfate 83.87
    ethyl butyrate 69.76
    methyl lactate 53.25
    butyl lactate 63.83
    diethyl carbonate 52.86
    propanediol butyl ether 79.96
    triethyl orthoformate 55.87
    p-tert-butyltoluene 40.04
    methyl 4-tert-butylbenzoate 96.05
    morpholine 368.59
    tert-butylamine 73.23
    n-dodecanol 19.09
    dimethoxymethane 190.9
    ethylene carbonate 110.2
    cyrene 94.79
    2-ethoxyethyl acetate 116.25
    2-ethylhexyl acetate 87.11
    1,2,4-trichlorobenzene 145.01
    4-methylpyridine 262.11
    dibutyl ether 37.74
    2,6-dimethyl-4-heptanol 34.05
    DEF 108.5
    dimethyl isosorbide 161.27
    tetrachloroethylene 180.52
    eugenol 94.42
    triacetin 89.82
    span 80 73.25
    1,4-butanediol 23.75
    1,1-dichloroethane 189.22
    2-methyl-1-pentanol 48.63
    methyl formate 89.11
    2-methyl-1-butanol 64.47
    n-decane 4.05
    butyronitrile 105.66
    3,7-dimethyl-1-octanol 40.31
    1-chlorooctane 23.32
    1-chlorotetradecane 8.26
    n-nonane 3.41
    undecane 2.83
    tert-butylcyclohexane 8.71
    cyclooctane 4.9
    cyclopentanol 83.69
    tetrahydropyran 294.1
    tert-amyl methyl ether 57.37
    2,5,8-trioxanonane 138.8
    1-hexene 22.32
    2-isopropoxyethanol 68.26
    2,2,2-trifluoroethanol 31.94
    methyl butyrate 88.09

    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