Isomethyl-beta-ionone, (Z)-

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  • Identifiers

    CAS number
    93175-71-4

    Molecular formula
    C14H22O

    SMILES
    CC1=C(C(CCC1)(C)C)/C=C(/C)\C(=O)C

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Woody 85.68%
    Floral 84.23%
    Violet 63.84%
    Orris 62.71%
    Powdery 60.75%
    Berry 50.13%
    Sweet 49.87%
    Fruity 45.72%
    Raspberry 45.15%
    Dry 44.36%

     

    Flavor
    Woody 66.57%
    Floral 46.11%
    Herbal 40.41%
    Orris 35.75%
    Dry 33.73%
    Sweet 32.5%
    Powdery 32.29%
    Wood 30.99%
    Spicy 30.96%
    Camphor 29.7%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    9.4 (weak base)

    Molecular weight
    206.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    262°C

    Flash point

    • 107.76 ˚C est.

    Solubility expt.

    • Practically insoluble to insoluble
    • Soluble (in ethanol)

  • Synonyms

    • Isomethyl-beta-ionone, (Z)-
    • FEMA No. 4151, Z-
    • UNII-BQK721E59N
    • BQK721E59N
    • 93175-71-4
    • DTXSID30239306
    • 3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (Z)-
    • 79-89-0
    • ISOMETHYL-.BETA.-IONONE, (Z)-
    • .delta.-Iraldeine
    • NSC66433
    • Isomethyl-.beta.-ionone
    • (Z)-isomethyl-beta-ionone
    • SCHEMBL3307322
    • DTXCID10161797
    • NSC-66433
    • Q27274818
    • 4-(2,6-Trimethyl-1-cyclohexenyl)-3-methyl-3-buten-2-one
    • 4-(2,6-Trimethyl-1-cyclohexen-1-yl)-3-methyl-3-buten-2-one
    • 3-BUTEN-2-ONE,3-METHYL-4-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)

  • Applications

    Isomethyl-beta-ionone, (Z)-, CAS 93175-71-4 is primarily used as a fragrance ingredient in perfumery, contributing violet-like floral notes; it is also employed in cosmetics and personal care to supplement scent; in household products such as cleaners and air fresheners it serves as a fragrance component; it is often evaluated and used as an aroma intermediate in the synthesis of other ionone- or violet-tinged fragrance compounds; and it may be used in flavor/aroma applications in limited formulations, subject to regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 463.49
    methanol 328.13
    isopropanol 560.45
    water 0.38
    ethyl acetate 793.67
    n-propanol 495.87
    acetone 787.83
    n-butanol 509.99
    acetonitrile 665.97
    DMF 1086.01
    toluene 846.53
    isobutanol 430.97
    1,4-dioxane 1417.28
    methyl acetate 768.73
    THF 1880.39
    2-butanone 960.63
    n-pentanol 307.29
    sec-butanol 514.06
    n-hexane 131.45
    ethylene glycol 45.44
    NMP 891.04
    cyclohexane 233.67
    DMSO 382.77
    n-butyl acetate 766.42
    n-octanol 298.85
    chloroform 2080.84
    n-propyl acetate 426.23
    acetic acid 213.61
    dichloromethane 1738.22
    cyclohexanone 1221.44
    propylene glycol 115.05
    isopropyl acetate 536.32
    DMAc 874.38
    2-ethoxyethanol 296.89
    isopentanol 492.58
    n-heptane 107.61
    ethyl formate 387.59
    1,2-dichloroethane 958.82
    n-hexanol 638.72
    2-methoxyethanol 530.51
    isobutyl acetate 316.62
    tetrachloromethane 369.66
    n-pentyl acetate 419.65
    transcutol 1271.96
    n-heptanol 294.4
    ethylbenzene 455.87
    MIBK 464.65
    2-propoxyethanol 664.79
    tert-butanol 777.43
    MTBE 881.21
    2-butoxyethanol 388.65
    propionic acid 278.16
    o-xylene 498.88
    formic acid 48.58
    diethyl ether 764.4
    m-xylene 590.48
    p-xylene 583.49
    chlorobenzene 755.67
    dimethyl carbonate 234.19
    n-octane 50.38
    formamide 116.11
    cyclopentanone 1366.29
    2-pentanone 739.23
    anisole 663.15
    cyclopentyl methyl ether 885.14
    gamma-butyrolactone 1149.85
    1-methoxy-2-propanol 561.75
    pyridine 1031.35
    3-pentanone 593.89
    furfural 824.65
    n-dodecane 38.44
    diethylene glycol 292.28
    diisopropyl ether 278.32
    tert-amyl alcohol 582.71
    acetylacetone 653.48
    n-hexadecane 45.72
    acetophenone 506.14
    methyl propionate 577.37
    isopentyl acetate 669.44
    trichloroethylene 1808.4
    n-nonanol 263.7
    cyclohexanol 553.03
    benzyl alcohol 402.42
    2-ethylhexanol 399.43
    isooctanol 243.41
    dipropyl ether 466.02
    1,2-dichlorobenzene 632.78
    ethyl lactate 183.14
    propylene carbonate 677.99
    n-methylformamide 330.77
    2-pentanol 397.63
    n-pentane 119.81
    1-propoxy-2-propanol 559.45
    1-methoxy-2-propyl acetate 632.97
    2-(2-methoxypropoxy) propanol 408.72
    mesitylene 357.58
    ε-caprolactone 967.87
    p-cymene 287.17
    epichlorohydrin 1333.89
    1,1,1-trichloroethane 1200.53
    2-aminoethanol 140.3
    morpholine-4-carbaldehyde 993.54
    sulfolane 903.1
    2,2,4-trimethylpentane 73.26
    2-methyltetrahydrofuran 1434.66
    n-hexyl acetate 626.1
    isooctane 62.39
    2-(2-butoxyethoxy)ethanol 510.0
    sec-butyl acetate 345.73
    tert-butyl acetate 588.98
    decalin 126.25
    glycerin 121.77
    diglyme 813.28
    acrylic acid 202.19
    isopropyl myristate 270.15
    n-butyric acid 502.16
    acetyl acetate 418.53
    di(2-ethylhexyl) phthalate 234.57
    ethyl propionate 397.2
    nitromethane 507.15
    1,2-diethoxyethane 659.67
    benzonitrile 612.6
    trioctyl phosphate 174.19
    1-bromopropane 798.92
    gamma-valerolactone 1360.14
    n-decanol 198.46
    triethyl phosphate 212.23
    4-methyl-2-pentanol 264.67
    propionitrile 689.45
    vinylene carbonate 609.02
    1,1,2-trichlorotrifluoroethane 534.6
    DMS 442.12
    cumene 296.06
    2-octanol 227.47
    2-hexanone 471.08
    octyl acetate 328.56
    limonene 389.8
    1,2-dimethoxyethane 700.22
    ethyl orthosilicate 212.6
    tributyl phosphate 206.64
    diacetone alcohol 513.48
    N,N-dimethylaniline 444.3
    acrylonitrile 607.82
    aniline 627.49
    1,3-propanediol 244.7
    bromobenzene 905.56
    dibromomethane 1215.67
    1,1,2,2-tetrachloroethane 1347.69
    2-methyl-cyclohexyl acetate 426.49
    tetrabutyl urea 257.08
    diisobutyl methanol 226.09
    2-phenylethanol 501.22
    styrene 497.63
    dioctyl adipate 335.15
    dimethyl sulfate 307.71
    ethyl butyrate 492.59
    methyl lactate 209.03
    butyl lactate 294.23
    diethyl carbonate 319.96
    propanediol butyl ether 350.67
    triethyl orthoformate 319.23
    p-tert-butyltoluene 300.59
    methyl 4-tert-butylbenzoate 455.53
    morpholine 1435.52
    tert-butylamine 603.73
    n-dodecanol 155.01
    dimethoxymethane 699.2
    ethylene carbonate 502.67
    cyrene 358.61
    2-ethoxyethyl acetate 512.47
    2-ethylhexyl acetate 546.19
    1,2,4-trichlorobenzene 727.0
    4-methylpyridine 1266.82
    dibutyl ether 410.93
    2,6-dimethyl-4-heptanol 226.09
    DEF 687.52
    dimethyl isosorbide 759.24
    tetrachloroethylene 787.49
    eugenol 386.98
    triacetin 473.11
    span 80 386.68
    1,4-butanediol 90.64
    1,1-dichloroethane 1253.88
    2-methyl-1-pentanol 338.82
    methyl formate 278.26
    2-methyl-1-butanol 460.99
    n-decane 67.59
    butyronitrile 732.74
    3,7-dimethyl-1-octanol 314.46
    1-chlorooctane 263.39
    1-chlorotetradecane 109.18
    n-nonane 66.7
    undecane 49.11
    tert-butylcyclohexane 122.04
    cyclooctane 86.34
    cyclopentanol 543.97
    tetrahydropyran 1535.56
    tert-amyl methyl ether 569.22
    2,5,8-trioxanonane 569.16
    1-hexene 400.14
    2-isopropoxyethanol 276.07
    2,2,2-trifluoroethanol 86.29
    methyl butyrate 496.06

    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