Allethrolone

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  • Identifiers

    CAS number
    29605-88-7

    Molecular formula
    C9H12O2

    SMILES
    CC1=C(C(=O)CC1O)CC=C

    Safety labels

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Sweet 44.2%
    Caramellic 42.08%
    Spicy 41.83%
    Burnt 35.79%
    Herbal 28.69%
    Mint 28.58%
    Woody 27.45%
    Nutty 25.15%
    Roasted 24.24%
    Green 22.04%

     

    Flavor
    Bitter 27.84%
    Minty 27.02%
    Spicy 23.63%
    Spice 23.35%
    Basil 22.06%
    Leaves 21.28%
    Maple syrup 20.7%
    Fenugreek 20.62%
    Extremely sweet 20.29%
    Licorice 20.29%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.4

    pKa est.
    8.24 (weak base)

    Molecular weight
    152.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    275°C

    Flash point

    • 113.67 ˚C est.

  • Synonyms

    • Allethrolone
    • 29605-88-7
    • Allethrolon
    • 2-Allyl-4-hydroxy-3-methyl-2-cyclopenten-1-one
    • 551-45-1
    • 2-Cyclopenten-1-one, 4-hydroxy-3-methyl-2-(2-propenyl)-
    • Allethrolone (VAN)
    • 4-hydroxy-3-methyl-2-prop-2-enylcyclopent-2-en-1-one
    • EINECS 249-724-0
    • NSC 42192
    • (1)-2-Allyl-4-hydroxy-3-methylcyclopent-2-en-1-one
    • AI3-20047
    • 4-Hydroxy-3-methyl-2-(2-propenyl)-2-cyclopentene-1-one
    • 2-Cyclopenten-1-one, 4-hydroxy-3-methyl-2-(2-propen-1-yl)-
    • DTXSID80885458
    • 2-Cyclopenten-1-one, 2-allyl-4-hydroxy-3-methyl-
    • NSC-42192
    • 2-Cyclopenten-1-one, 4-hydroxy-3-methyl-2-(2-propenyl)-, (+-)-
    • 4-hydroxy-3-methyl-2-(2-propenyl)-2-cyclopenten-1-one
    • 4-hydroxy-3-methyl-2-prop-2-enyl-cyclopent-2-en-1-one
    • SCHEMBL358422
    • 8S434R5MLE
    • 4-hydroxy-3-methyl-2-(prop-2-en-1-yl)cyclopent-2-en-1-one
    • DTXCID901009701
    • NSC42192
    • AKOS006272438
    • 2-allyl-3-methyl-4-hydroxy-2cyclopentenone
    • NS00052325
    • 2-allyl-3-methyl-4-hydroxy-2-cyclopentenone
    • 2-allyl-4-hydroxy-3-methyl-2-cyclopentenone
    • 3-allyl-2-metyl-1-hydroxy-2-cyclopenten-4-one
    • A819974
    • 2-Allyl-4-hydroxy-3-methyl-2-cyclopenten-1-one #
    • hydroxy-3-methyl-2-(2-propenyl)-2-cyclopenten-1-one
    • 4-hydroxy-3-methyl-2-prop-2-enyl-1-cyclopent-2-enone
    • 2-Cyclopenten-1-one, 2-allyl-4-hydroxy-3-methyl- (VAN)
    • 2-Cyclopenten-1-one, 2-allyl-4-hydroxy-3-methyl-(VAN)
    • 3-methyl-4-oxidanyl-2-prop-2-enyl-cyclopent-2-en-1-one
    • 4-Hydroxy-3-methyl-2-(2-propen-1-yl)-2-cyclopenten-1-one
    • (RS)-3-methyl-2-(2-propenyl)-4-hydroxy-cyclopent-2-ene-1-one
    • (RS)-4-hydroxy-3-methyl-2-(2-propenyl)-cyclopent-2-ene-1-one
    • 2-Cyclopenten-1-one, 2-allyl-4-hydroxy-3-methyl-(VAN) (8CI)

  • Applications

    Allethrolone (CAS 29605-88-7) is used primarily as a fragrance odorant in perfumery and cosmetics, serving as a fragrance ingredient in fragrance formulations. In the cosmetics/personal care sector, it is often treated as a fragrance component to enhance scent profile and longevity. In household cleaning and air-care products, it may function as a fragrance ingredient to improve product odor. In industrial manufacturing, allethrolone can be used as an intermediate in the synthesis of fragrance compounds or as a feedstock for more complex fragrance materials. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 261.06
    methanol 329.01
    isopropanol 281.51
    water 21.66
    ethyl acetate 137.99
    n-propanol 250.12
    acetone 250.79
    n-butanol 202.11
    acetonitrile 249.04
    DMF 612.72
    toluene 59.48
    isobutanol 197.33
    1,4-dioxane 405.69
    methyl acetate 194.03
    THF 432.38
    2-butanone 197.23
    n-pentanol 149.88
    sec-butanol 220.63
    n-hexane 7.8
    ethylene glycol 177.34
    NMP 331.0
    cyclohexane 12.1
    DMSO 455.28
    n-butyl acetate 79.53
    n-octanol 103.24
    chloroform 389.61
    n-propyl acetate 79.22
    acetic acid 161.87
    dichloromethane 377.1
    cyclohexanone 249.0
    propylene glycol 200.74
    isopropyl acetate 92.02
    DMAc 377.65
    2-ethoxyethanol 225.09
    isopentanol 164.85
    n-heptane 9.92
    ethyl formate 134.25
    1,2-dichloroethane 192.76
    n-hexanol 159.31
    2-methoxyethanol 364.89
    isobutyl acetate 61.05
    tetrachloromethane 65.7
    n-pentyl acetate 73.19
    transcutol 294.73
    n-heptanol 93.07
    ethylbenzene 51.21
    MIBK 118.99
    2-propoxyethanol 244.87
    tert-butanol 313.02
    MTBE 135.76
    2-butoxyethanol 143.46
    propionic acid 187.68
    o-xylene 67.52
    formic acid 101.03
    diethyl ether 109.26
    m-xylene 69.21
    p-xylene 74.93
    chlorobenzene 101.55
    dimethyl carbonate 86.44
    n-octane 7.26
    formamide 166.95
    cyclopentanone 301.84
    2-pentanone 147.83
    anisole 129.31
    cyclopentyl methyl ether 144.79
    gamma-butyrolactone 327.14
    1-methoxy-2-propanol 302.08
    pyridine 162.55
    3-pentanone 110.67
    furfural 281.0
    n-dodecane 9.5
    diethylene glycol 262.92
    diisopropyl ether 40.46
    tert-amyl alcohol 211.57
    acetylacetone 180.36
    n-hexadecane 10.44
    acetophenone 116.71
    methyl propionate 138.91
    isopentyl acetate 84.05
    trichloroethylene 324.94
    n-nonanol 87.33
    cyclohexanol 156.02
    benzyl alcohol 126.75
    2-ethylhexanol 86.58
    isooctanol 76.81
    dipropyl ether 57.71
    1,2-dichlorobenzene 104.61
    ethyl lactate 80.62
    propylene carbonate 184.85
    n-methylformamide 270.4
    2-pentanol 135.23
    n-pentane 9.66
    1-propoxy-2-propanol 157.34
    1-methoxy-2-propyl acetate 118.14
    2-(2-methoxypropoxy) propanol 132.41
    mesitylene 50.18
    ε-caprolactone 191.83
    p-cymene 42.39
    epichlorohydrin 346.55
    1,1,1-trichloroethane 199.1
    2-aminoethanol 240.49
    morpholine-4-carbaldehyde 349.96
    sulfolane 394.81
    2,2,4-trimethylpentane 11.73
    2-methyltetrahydrofuran 224.53
    n-hexyl acetate 113.49
    isooctane 10.97
    2-(2-butoxyethoxy)ethanol 162.39
    sec-butyl acetate 62.49
    tert-butyl acetate 109.75
    decalin 14.27
    glycerin 243.94
    diglyme 265.29
    acrylic acid 165.03
    isopropyl myristate 58.3
    n-butyric acid 179.98
    acetyl acetate 94.83
    di(2-ethylhexyl) phthalate 61.37
    ethyl propionate 81.59
    nitromethane 305.95
    1,2-diethoxyethane 93.1
    benzonitrile 132.28
    trioctyl phosphate 52.68
    1-bromopropane 106.34
    gamma-valerolactone 354.34
    n-decanol 68.46
    triethyl phosphate 50.91
    4-methyl-2-pentanol 96.06
    propionitrile 179.53
    vinylene carbonate 178.36
    1,1,2-trichlorotrifluoroethane 236.9
    DMS 92.22
    cumene 48.18
    2-octanol 73.23
    2-hexanone 94.24
    octyl acetate 71.67
    limonene 56.84
    1,2-dimethoxyethane 291.09
    ethyl orthosilicate 46.83
    tributyl phosphate 51.43
    diacetone alcohol 177.56
    N,N-dimethylaniline 98.2
    acrylonitrile 218.99
    aniline 114.22
    1,3-propanediol 246.11
    bromobenzene 93.2
    dibromomethane 218.38
    1,1,2,2-tetrachloroethane 256.83
    2-methyl-cyclohexyl acetate 79.59
    tetrabutyl urea 73.42
    diisobutyl methanol 60.49
    2-phenylethanol 123.91
    styrene 55.82
    dioctyl adipate 73.61
    dimethyl sulfate 158.56
    ethyl butyrate 72.29
    methyl lactate 124.54
    butyl lactate 73.3
    diethyl carbonate 58.19
    propanediol butyl ether 137.4
    triethyl orthoformate 54.18
    p-tert-butyltoluene 41.74
    methyl 4-tert-butylbenzoate 122.74
    morpholine 353.37
    tert-butylamine 172.16
    n-dodecanol 55.42
    dimethoxymethane 247.3
    ethylene carbonate 146.84
    cyrene 156.02
    2-ethoxyethyl acetate 95.4
    2-ethylhexyl acetate 62.5
    1,2,4-trichlorobenzene 126.34
    4-methylpyridine 165.88
    dibutyl ether 62.1
    2,6-dimethyl-4-heptanol 60.49
    DEF 172.79
    dimethyl isosorbide 193.18
    tetrachloroethylene 159.68
    eugenol 127.42
    triacetin 105.71
    span 80 119.82
    1,4-butanediol 136.35
    1,1-dichloroethane 234.94
    2-methyl-1-pentanol 129.39
    methyl formate 224.14
    2-methyl-1-butanol 155.56
    n-decane 13.83
    butyronitrile 166.39
    3,7-dimethyl-1-octanol 86.82
    1-chlorooctane 51.0
    1-chlorotetradecane 24.81
    n-nonane 12.22
    undecane 11.28
    tert-butylcyclohexane 15.84
    cyclooctane 6.07
    cyclopentanol 205.91
    tetrahydropyran 201.8
    tert-amyl methyl ether 100.4
    2,5,8-trioxanonane 201.23
    1-hexene 34.87
    2-isopropoxyethanol 161.88
    2,2,2-trifluoroethanol 119.15
    methyl butyrate 106.25

    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