Humulinone

Overview IFRA Request a quote

  • Identifiers

    CAS number
    981-03-3

    Molecular formula
    C21H30O6

    SMILES
    CC(C)CC(=O)C1=C([C@@]([C@@](C1=O)(C(=O)CC=C(C)C)O)(CC=C(C)C)O)O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 44.12%
    Herbal 43.98%
    Fruity 38.68%
    Mint 38.63%
    Woody 34.88%
    Citrus 27.64%
    Dry 26.7%
    Spicy 25.68%
    Floral 24.38%
    Cooling 23.51%

     

    Flavor
    Bitter 69.57%
    Odorless 23.91%
    Bland 21.39%
    Cedarleaf 20.29%
    Broom 20.09%
    Heather 20.03%
    Genet 19.78%
    Leaves 19.25%
    Parsley 19.09%
    Sweet-like 18.94%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    6.66 (neutral)

    Molecular weight
    378.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    545°C

    Flash point

    • 178.83 ˚C est.

  • Synonyms

    • Humulinone
    • DTXSID401318551
    • 981-03-3
    • (4S,5S)-3,4,5-Trihydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one
    • 981-03-3

  • Applications

    Humulinone (CAS 981-03-3) is considered for practical applications across several sectors, particularly fragrance and flavor industries as a synthetic precursor and a potential odor-active component; cosmetics and personal care as an additive or stabilizer in formulations; polymers and plastics as a processing aid or intermediate; coatings and inks as a functional additive and stabilizer; and cleaning products as a solvent or surfactant, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 570.89
    methanol 551.66
    isopropanol 475.16
    water 0.25
    ethyl acetate 516.74
    n-propanol 615.95
    acetone 777.21
    n-butanol 554.3
    acetonitrile 318.96
    DMF 2068.45
    toluene 373.25
    isobutanol 458.45
    1,4-dioxane 753.2
    methyl acetate 568.75
    THF 2008.56
    2-butanone 884.33
    n-pentanol 350.07
    sec-butanol 595.92
    n-hexane 27.93
    ethylene glycol 138.33
    NMP 2672.97
    cyclohexane 39.39
    DMSO 1383.59
    n-butyl acetate 356.54
    n-octanol 108.78
    chloroform 1089.84
    n-propyl acetate 300.74
    acetic acid 827.93
    dichloromethane 873.91
    cyclohexanone 1127.11
    propylene glycol 329.07
    isopropyl acetate 373.92
    DMAc 1977.54
    2-ethoxyethanol 574.36
    isopentanol 469.74
    n-heptane 12.48
    ethyl formate 342.59
    1,2-dichloroethane 822.7
    n-hexanol 370.14
    2-methoxyethanol 1099.62
    isobutyl acetate 203.13
    tetrachloromethane 152.23
    n-pentyl acetate 238.2
    transcutol 798.01
    n-heptanol 151.01
    ethylbenzene 163.84
    MIBK 413.31
    2-propoxyethanol 777.5
    tert-butanol 503.88
    MTBE 377.42
    2-butoxyethanol 380.02
    propionic acid 530.94
    o-xylene 208.1
    formic acid 358.08
    diethyl ether 378.15
    m-xylene 209.64
    p-xylene 185.52
    chlorobenzene 440.27
    dimethyl carbonate 389.66
    n-octane 5.76
    formamide 611.7
    cyclopentanone 1628.55
    2-pentanone 688.95
    anisole 351.73
    cyclopentyl methyl ether 804.28
    gamma-butyrolactone 1584.81
    1-methoxy-2-propanol 972.71
    pyridine 1050.59
    3-pentanone 514.35
    furfural 1106.89
    n-dodecane 3.84
    diethylene glycol 474.72
    diisopropyl ether 103.2
    tert-amyl alcohol 576.28
    acetylacetone 649.36
    n-hexadecane 4.51
    acetophenone 428.24
    methyl propionate 629.15
    isopentyl acetate 359.47
    trichloroethylene 1641.0
    n-nonanol 105.92
    cyclohexanol 561.66
    benzyl alcohol 386.4
    2-ethylhexanol 183.51
    isooctanol 125.09
    dipropyl ether 139.59
    1,2-dichlorobenzene 400.22
    ethyl lactate 241.01
    propylene carbonate 876.22
    n-methylformamide 898.42
    2-pentanol 420.43
    n-pentane 32.76
    1-propoxy-2-propanol 433.91
    1-methoxy-2-propyl acetate 480.89
    2-(2-methoxypropoxy) propanol 354.28
    mesitylene 103.46
    ε-caprolactone 1010.77
    p-cymene 81.14
    epichlorohydrin 2052.66
    1,1,1-trichloroethane 713.42
    2-aminoethanol 374.86
    morpholine-4-carbaldehyde 1699.88
    sulfolane 2104.09
    2,2,4-trimethylpentane 23.8
    2-methyltetrahydrofuran 1347.47
    n-hexyl acetate 296.21
    isooctane 13.92
    2-(2-butoxyethoxy)ethanol 437.92
    sec-butyl acetate 252.55
    tert-butyl acetate 411.82
    decalin 29.27
    glycerin 443.25
    diglyme 649.84
    acrylic acid 504.48
    isopropyl myristate 91.19
    n-butyric acid 724.97
    acetyl acetate 308.8
    di(2-ethylhexyl) phthalate 145.46
    ethyl propionate 302.88
    nitromethane 1125.18
    1,2-diethoxyethane 250.62
    benzonitrile 330.35
    trioctyl phosphate 99.2
    1-bromopropane 452.6
    gamma-valerolactone 1864.24
    n-decanol 71.8
    triethyl phosphate 143.02
    4-methyl-2-pentanol 221.87
    propionitrile 383.69
    vinylene carbonate 635.26
    1,1,2-trichlorotrifluoroethane 1285.96
    DMS 328.84
    cumene 101.33
    2-octanol 100.24
    2-hexanone 360.38
    octyl acetate 142.94
    limonene 128.86
    1,2-dimethoxyethane 659.13
    ethyl orthosilicate 132.73
    tributyl phosphate 123.09
    diacetone alcohol 664.85
    N,N-dimethylaniline 284.97
    acrylonitrile 495.55
    aniline 573.98
    1,3-propanediol 528.01
    bromobenzene 400.41
    dibromomethane 602.4
    1,1,2,2-tetrachloroethane 1411.97
    2-methyl-cyclohexyl acetate 259.95
    tetrabutyl urea 175.28
    diisobutyl methanol 84.47
    2-phenylethanol 397.14
    styrene 193.89
    dioctyl adipate 156.54
    dimethyl sulfate 707.88
    ethyl butyrate 232.01
    methyl lactate 504.03
    butyl lactate 248.14
    diethyl carbonate 155.85
    propanediol butyl ether 330.46
    triethyl orthoformate 171.01
    p-tert-butyltoluene 83.84
    methyl 4-tert-butylbenzoate 347.46
    morpholine 1295.09
    tert-butylamine 253.05
    n-dodecanol 47.02
    dimethoxymethane 886.95
    ethylene carbonate 539.07
    cyrene 532.95
    2-ethoxyethyl acetate 355.49
    2-ethylhexyl acetate 272.74
    1,2,4-trichlorobenzene 558.22
    4-methylpyridine 1034.49
    dibutyl ether 83.11
    2,6-dimethyl-4-heptanol 84.47
    DEF 910.35
    dimethyl isosorbide 678.79
    tetrachloroethylene 815.45
    eugenol 346.43
    triacetin 275.0
    span 80 291.19
    1,4-butanediol 195.49
    1,1-dichloroethane 751.88
    2-methyl-1-pentanol 360.27
    methyl formate 604.96
    2-methyl-1-butanol 546.63
    n-decane 7.02
    butyronitrile 382.18
    3,7-dimethyl-1-octanol 130.14
    1-chlorooctane 55.8
    1-chlorotetradecane 19.29
    n-nonane 6.35
    undecane 5.04
    tert-butylcyclohexane 23.9
    cyclooctane 13.92
    cyclopentanol 739.73
    tetrahydropyran 849.52
    tert-amyl methyl ether 393.05
    2,5,8-trioxanonane 429.38
    1-hexene 127.35
    2-isopropoxyethanol 381.64
    2,2,2-trifluoroethanol 331.27
    methyl butyrate 429.07

    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