Dehydronootkatone

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  • Identifiers

    CAS number
    5090-63-1

    Molecular formula
    C15H20O

    SMILES
    C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](C=C2)C(=C)C)C

  • Odor profile

    Fragrance
    Fruity 72.75%
    Woody 52.05%
    Citrus 40.88%
    Spicy 40.4%
    Fresh 35.42%
    Mint 31.37%
    Sweet 30.16%
    Tobacco 28.88%
    Herbal 27.13%
    Grapefruit 26.51%

     

    Flavor
    Minty 41.29%
    Herbal 37.74%
    Spice 30.89%
    Fresh 29.84%
    Mint 27.94%
    Basil 23.23%
    Spicy 23.05%
    Woody 22.78%
    Spearmint 22.29%
    Peppermint 20.98%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    7.85 (neutral)

    Molecular weight
    216.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    322°C

    Flash point

    • 119.81 ˚C est.

    Solubility expt.

    • Practically insoluble or insoluble in water; soluble in non-polar solvents
    • Insoluble (in ethanol)

  • Synonyms

    • Dehydronootkatone
    • FEMA No. 4091
    • Dehydronootkatone [FIFH]
    • UNII-T1450990SD
    • T1450990SD
    • 5090-63-1
    • 4betah,5alpha-Eremophila-1(10),8,11-trien-2-one
    • 2(3H)-Naphthalenone, 4,4a,5,6-tetrahydro-4,4a-dimethyl-6-(1-methylethenyl)-, (4R,4aS,6S)-
    • 8,9-DIDEHYDRONOOTKATONE
    • DEHYDRONOOTKATONE [FHFI]
    • DTXSID60198932
    • 2(3H)-Naphthalenone, 4,4a,5,6-tetrahydro-4,4a-dimethyl-6-(1-methylethenyl)-, (4R-(4alpha,4aalpha,6beta))-
    • Dehydronootkatone (FIFH)
    • 4.BETA.H,5.ALPHA.-EREMOPHILA-1(10),8,11-TRIEN-2-ONE
    • 2(3H)-NAPHTHALENONE, 4,4A,5,6-TETRAHYDRO-4,4A-DIMETHYL-6-(1-METHYLETHENYL)-, (4R-(4.ALPHA.,4A.ALPHA.,6.BETA.))-
    • DTXCID20121423
    • Q27289529

  • Applications

    Dehydronootkatone (CAS 5090-63-1) is primarily used as an odorant in perfumery and flavor applications, contributing citrus/grapefruit-like notes to fragrances and taste formulations. It is commonly evaluated as an intermediate in fragrance synthesis, enabling access to related grapefruit-scented materials. In cosmetics and personal care, it may appear as a fragrance ingredient in products such as lotions and cleansers to impart citrus accords. In household products and cleaning formulations, it can serve as a fragrance additive to provide a fresh note. It may also be encountered in industrial polymer and coatings/inks formulations as a sensory modifier, helping to shape aroma profiles in product interiors or packaging-related applications. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 314.25
    methanol 217.86
    isopropanol 434.04
    water 0.39
    ethyl acetate 426.51
    n-propanol 360.01
    acetone 443.22
    n-butanol 326.46
    acetonitrile 322.33
    DMF 712.02
    toluene 590.19
    isobutanol 278.93
    1,4-dioxane 1014.35
    methyl acetate 449.23
    THF 1185.7
    2-butanone 574.02
    n-pentanol 162.84
    sec-butanol 295.2
    n-hexane 14.56
    ethylene glycol 37.85
    NMP 251.52
    cyclohexane 54.8
    DMSO 241.6
    n-butyl acetate 337.94
    n-octanol 123.99
    chloroform 1069.83
    n-propyl acetate 212.21
    acetic acid 105.98
    dichloromethane 744.51
    cyclohexanone 560.05
    propylene glycol 94.2
    isopropyl acetate 271.59
    DMAc 459.36
    2-ethoxyethanol 224.25
    isopentanol 279.17
    n-heptane 20.32
    ethyl formate 225.74
    1,2-dichloroethane 421.27
    n-hexanol 318.6
    2-methoxyethanol 445.9
    isobutyl acetate 165.0
    tetrachloromethane 116.56
    n-pentyl acetate 198.58
    transcutol 779.63
    n-heptanol 137.71
    ethylbenzene 213.51
    MIBK 250.5
    2-propoxyethanol 449.22
    tert-butanol 470.68
    MTBE 365.11
    2-butoxyethanol 229.02
    propionic acid 152.9
    o-xylene 261.81
    formic acid 32.99
    diethyl ether 339.47
    m-xylene 343.06
    p-xylene 267.11
    chlorobenzene 375.4
    dimethyl carbonate 157.74
    n-octane 11.86
    formamide 84.31
    cyclopentanone 597.72
    2-pentanone 384.69
    anisole 364.16
    cyclopentyl methyl ether 347.89
    gamma-butyrolactone 481.88
    1-methoxy-2-propanol 442.27
    pyridine 721.2
    3-pentanone 278.84
    furfural 427.89
    n-dodecane 11.08
    diethylene glycol 252.4
    diisopropyl ether 99.73
    tert-amyl alcohol 264.97
    acetylacetone 348.19
    n-hexadecane 13.14
    acetophenone 268.08
    methyl propionate 324.52
    isopentyl acetate 328.64
    trichloroethylene 812.13
    n-nonanol 114.94
    cyclohexanol 282.55
    benzyl alcohol 256.02
    2-ethylhexanol 171.06
    isooctanol 112.3
    dipropyl ether 173.32
    1,2-dichlorobenzene 274.66
    ethyl lactate 113.83
    propylene carbonate 268.09
    n-methylformamide 255.88
    2-pentanol 225.94
    n-pentane 22.53
    1-propoxy-2-propanol 386.01
    1-methoxy-2-propyl acetate 375.57
    2-(2-methoxypropoxy) propanol 228.41
    mesitylene 177.99
    ε-caprolactone 410.54
    p-cymene 118.85
    epichlorohydrin 707.42
    1,1,1-trichloroethane 461.37
    2-aminoethanol 115.92
    morpholine-4-carbaldehyde 481.16
    sulfolane 296.51
    2,2,4-trimethylpentane 15.3
    2-methyltetrahydrofuran 642.11
    n-hexyl acetate 250.83
    isooctane 18.18
    2-(2-butoxyethoxy)ethanol 318.19
    sec-butyl acetate 177.48
    tert-butyl acetate 282.08
    decalin 29.56
    glycerin 98.87
    diglyme 518.21
    acrylic acid 111.7
    isopropyl myristate 111.46
    n-butyric acid 264.71
    acetyl acetate 209.83
    di(2-ethylhexyl) phthalate 106.54
    ethyl propionate 199.11
    nitromethane 272.57
    1,2-diethoxyethane 373.53
    benzonitrile 349.51
    trioctyl phosphate 74.9
    1-bromopropane 311.98
    gamma-valerolactone 687.58
    n-decanol 90.1
    triethyl phosphate 99.45
    4-methyl-2-pentanol 151.87
    propionitrile 399.35
    vinylene carbonate 295.28
    1,1,2-trichlorotrifluoroethane 266.34
    DMS 236.45
    cumene 131.37
    2-octanol 104.1
    2-hexanone 230.14
    octyl acetate 136.81
    limonene 141.01
    1,2-dimethoxyethane 468.03
    ethyl orthosilicate 97.09
    tributyl phosphate 90.42
    diacetone alcohol 306.49
    N,N-dimethylaniline 216.75
    acrylonitrile 410.31
    aniline 419.52
    1,3-propanediol 216.89
    bromobenzene 400.93
    dibromomethane 495.9
    1,1,2,2-tetrachloroethane 605.6
    2-methyl-cyclohexyl acetate 175.93
    tetrabutyl urea 113.54
    diisobutyl methanol 108.2
    2-phenylethanol 311.13
    styrene 247.42
    dioctyl adipate 136.23
    dimethyl sulfate 156.9
    ethyl butyrate 207.12
    methyl lactate 150.6
    butyl lactate 157.02
    diethyl carbonate 142.75
    propanediol butyl ether 211.88
    triethyl orthoformate 142.35
    p-tert-butyltoluene 123.95
    methyl 4-tert-butylbenzoate 214.48
    morpholine 1036.96
    tert-butylamine 265.09
    n-dodecanol 70.16
    dimethoxymethane 475.42
    ethylene carbonate 248.17
    cyrene 187.02
    2-ethoxyethyl acetate 280.07
    2-ethylhexyl acetate 243.02
    1,2,4-trichlorobenzene 314.11
    4-methylpyridine 727.54
    dibutyl ether 150.05
    2,6-dimethyl-4-heptanol 108.2
    DEF 309.82
    dimethyl isosorbide 379.62
    tetrachloroethylene 295.98
    eugenol 222.01
    triacetin 221.28
    span 80 190.2
    1,4-butanediol 68.73
    1,1-dichloroethane 563.6
    2-methyl-1-pentanol 156.98
    methyl formate 196.1
    2-methyl-1-butanol 228.14
    n-decane 18.16
    butyronitrile 376.68
    3,7-dimethyl-1-octanol 143.65
    1-chlorooctane 80.59
    1-chlorotetradecane 37.99
    n-nonane 16.21
    undecane 13.92
    tert-butylcyclohexane 29.49
    cyclooctane 18.24
    cyclopentanol 269.27
    tetrahydropyran 886.36
    tert-amyl methyl ether 207.84
    2,5,8-trioxanonane 337.25
    1-hexene 88.58
    2-isopropoxyethanol 192.27
    2,2,2-trifluoroethanol 52.1
    methyl butyrate 241.57

    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