3-Buten-2-one, 4-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-

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  • Identifiers

    CAS number
    1203-08-3

    Molecular formula
    C13H18O

    SMILES
    CC1=C(C(CC=C1)(C)C)/C=C/C(=O)C

  • Odor profile

    Floral 88.4%
    Woody 84.32%
    Sweet 72.66%
    Fruity 71.39%
    Violet 62.92%
    Berry 61.78%
    Powdery 56.92%
    Orris 56.14%
    Raspberry 48.71%
    Tropical 48.15%

    Scent© AI

  • Properties

    XLogP3-AA
    2.6

    Molecular weight
    190.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    260°C

    Flash point est.
    121.45 ˚C

  • Synonyms

    • 1203-08-3
    • Dehydro-beta-ionone
    • 4-(2,6,6-Trimethylcyclohexa-1,3-dienyl)but-3-en-2-one
    • 3,4-dehydro-beta-ionone
    • (E)-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one
    • 3-Buten-2-one, 4-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-
    • (3E)-4-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-3-buten-2-one
    • 14398-35-7
    • beta-Ionone, dehydro-
    • Dehydro-.beta.-ionone
    • 3,4-Dehydro-.beta.-ionone
    • 3QF34T7DB3
    • SCHEMBL4202838
    • 4-(2,6,6-TRIMETHYLCYCLOHEXA-1,3-DIEN-1-YL)BUT-3-EN-2-ONE
    • 4-(2,6,6-Trimethyl-1,3-cyclohexadienyl)but-3-en-2-one
    • DTXSID60880769
    • CHEBI:168826
    • NS00095825
    • 4-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-3-buten-2-one #
    • 4-(2,6,6-TRIMETHYL-1,3-CYCLOHEXADIEN-1-YL)-3-BUTEN-2-ONE

  • Applications

    3-Buten-2-one, 4-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)- (CAS 1203-08-3), also known as dehydro-β-ionone, is used broadly in perfumery as a fragrance ingredient with violet/floral, warm fruity and slightly woody facets for fine fragrances, soaps, detergents and personal care; as a low-level flavor modifier in beverages, confectionery and tobacco where permitted; and, most notably, as a key intermediate for building carotenoids and retinoids (e.g., vitamin A derivatives, dehydroretinol/vitamin A2, β-carotene) as well as ionone-family aroma ketones such as damascones, damascenones and irones via hydrogenation, oxidation and cyclization routes; it also serves as a versatile enone building block for Michael/aldol chemistry in the synthesis of specialty aroma chemicals, pharmaceuticals, and for aroma research as a reference/marker of carotenoid degradation in teas, wines and natural products.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 211.88
    methanol 271.97
    isopropanol 119.73
    water 0.4
    ethyl acetate 265.63
    n-propanol 170.21
    acetone 249.68
    n-butanol 157.9
    acetonitrile 203.99
    DMF 396.88
    toluene 232.3
    isobutanol 105.87
    1,4-dioxane 666.35
    methyl acetate 243.98
    THF 856.03
    2-butanone 237.16
    n-pentanol 95.37
    sec-butanol 109.69
    n-hexane 32.15
    ethylene glycol 27.05
    NMP 434.86
    cyclohexane 67.65
    DMSO 168.27
    n-butyl acetate 235.93
    n-octanol 93.22
    chloroform 628.44
    n-propyl acetate 138.36
    acetic acid 117.98
    dichloromethane 592.69
    cyclohexanone 375.81
    propylene glycol 47.82
    isopropyl acetate 148.5
    DMAc 298.01
    2-ethoxyethanol 122.95
    isopentanol 120.78
    n-heptane 32.25
    ethyl formate 151.53
    1,2-dichloroethane 301.21
    n-hexanol 210.34
    2-methoxyethanol 258.64
    isobutyl acetate 105.28
    tetrachloromethane 85.03
    n-pentyl acetate 125.92
    transcutol 732.41
    n-heptanol 83.24
    ethylbenzene 106.42
    MIBK 124.58
    2-propoxyethanol 312.61
    tert-butanol 150.76
    MTBE 175.13
    2-butoxyethanol 146.03
    propionic acid 105.73
    o-xylene 118.96
    formic acid 47.76
    diethyl ether 270.3
    m-xylene 154.58
    p-xylene 123.53
    chlorobenzene 242.34
    dimethyl carbonate 99.21
    n-octane 11.44
    formamide 84.64
    cyclopentanone 466.37
    2-pentanone 204.72
    anisole 224.71
    cyclopentyl methyl ether 343.44
    gamma-butyrolactone 464.96
    1-methoxy-2-propanol 197.34
    pyridine 353.53
    3-pentanone 173.02
    furfural 346.16
    n-dodecane 10.39
    diethylene glycol 167.81
    diisopropyl ether 72.29
    tert-amyl alcohol 118.04
    acetylacetone 217.29
    n-hexadecane 12.12
    acetophenone 168.79
    methyl propionate 220.28
    isopentyl acetate 194.69
    trichloroethylene 554.21
    n-nonanol 84.3
    cyclohexanol 158.95
    benzyl alcohol 134.71
    2-ethylhexanol 119.98
    isooctanol 64.55
    dipropyl ether 177.57
    1,2-dichlorobenzene 206.61
    ethyl lactate 67.29
    propylene carbonate 262.75
    n-methylformamide 157.89
    2-pentanol 93.28
    n-pentane 30.97
    1-propoxy-2-propanol 207.27
    1-methoxy-2-propyl acetate 250.42
    2-(2-methoxypropoxy) propanol 169.28
    mesitylene 90.93
    ε-caprolactone 334.93
    p-cymene 80.29
    epichlorohydrin 514.79
    1,1,1-trichloroethane 277.83
    2-aminoethanol 73.33
    morpholine-4-carbaldehyde 464.49
    sulfolane 360.1
    2,2,4-trimethylpentane 16.57
    2-methyltetrahydrofuran 537.28
    n-hexyl acetate 202.65
    isooctane 14.19
    2-(2-butoxyethoxy)ethanol 228.86
    sec-butyl acetate 107.86
    tert-butyl acetate 162.8
    decalin 33.08
    glycerin 61.81
    diglyme 387.77
    acrylic acid 85.33
    isopropyl myristate 84.01
    n-butyric acid 161.51
    acetyl acetate 155.47
    di(2-ethylhexyl) phthalate 87.29
    ethyl propionate 138.81
    nitromethane 226.97
    1,2-diethoxyethane 273.57
    benzonitrile 192.87
    trioctyl phosphate 60.53
    1-bromopropane 217.99
    gamma-valerolactone 519.3
    n-decanol 62.64
    triethyl phosphate 88.09
    4-methyl-2-pentanol 61.82
    propionitrile 184.01
    vinylene carbonate 252.46
    1,1,2-trichlorotrifluoroethane 210.17
    DMS 174.95
    cumene 71.49
    2-octanol 55.27
    2-hexanone 143.36
    octyl acetate 110.73
    limonene 110.52
    1,2-dimethoxyethane 311.97
    ethyl orthosilicate 88.12
    tributyl phosphate 76.02
    diacetone alcohol 153.81
    N,N-dimethylaniline 143.72
    acrylonitrile 184.19
    aniline 195.34
    1,3-propanediol 105.34
    bromobenzene 265.34
    dibromomethane 366.56
    1,1,2,2-tetrachloroethane 373.09
    2-methyl-cyclohexyl acetate 156.09
    tetrabutyl urea 92.06
    diisobutyl methanol 65.33
    2-phenylethanol 188.39
    styrene 130.7
    dioctyl adipate 119.95
    dimethyl sulfate 118.89
    ethyl butyrate 165.93
    methyl lactate 84.1
    butyl lactate 96.82
    diethyl carbonate 119.02
    propanediol butyl ether 130.26
    triethyl orthoformate 121.08
    p-tert-butyltoluene 79.13
    methyl 4-tert-butylbenzoate 148.72
    morpholine 660.85
    tert-butylamine 114.14
    n-dodecanol 48.41
    dimethoxymethane 326.28
    ethylene carbonate 203.26
    cyrene 161.1
    2-ethoxyethyl acetate 190.28
    2-ethylhexyl acetate 171.03
    1,2,4-trichlorobenzene 235.27
    4-methylpyridine 386.14
    dibutyl ether 132.06
    2,6-dimethyl-4-heptanol 65.33
    DEF 228.49
    dimethyl isosorbide 362.19
    tetrachloroethylene 230.85
    eugenol 144.29
    triacetin 183.15
    span 80 154.15
    1,4-butanediol 34.96
    1,1-dichloroethane 297.07
    2-methyl-1-pentanol 93.65
    methyl formate 138.93
    2-methyl-1-butanol 117.29
    n-decane 17.78
    butyronitrile 201.1
    3,7-dimethyl-1-octanol 90.88
    1-chlorooctane 76.02
    1-chlorotetradecane 31.19
    n-nonane 17.09
    undecane 13.27
    tert-butylcyclohexane 30.27
    cyclooctane 23.61
    cyclopentanol 159.42
    tetrahydropyran 578.52
    tert-amyl methyl ether 134.21
    2,5,8-trioxanonane 285.23
    1-hexene 97.17
    2-isopropoxyethanol 99.34
    2,2,2-trifluoroethanol 41.64
    methyl butyrate 160.36

    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

Botanical

Name CAS Botanical Proportion
Michelia champaca flower absolute Michelia champaca L., fam. Magnoliaceae 1.4%