alpha-Isomethylionyl acetate

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  • Identifiers

    CAS number
    68555-61-3

    Molecular formula
    C16H26O2

    SMILES
    CC1=CCCC(C1/C=C(\C)/C(C)OC(=O)C)(C)C

  • Odor profile

    Fragrance
    Woody 85.49%
    Floral 70.92%
    Fruity 60.17%
    Violet 57.46%
    Berry 56.0%
    Sweet 55.24%
    Powdery 51.91%
    Orris 44.23%
    Dry 39.76%
    Raspberry 38.57%

     

    Flavor
    Woody 74.75%
    Sweet 59.79%
    Floral 57.25%
    Tropical 43.31%
    Herbal 42.68%
    Citrus 39.58%
    Lavender 37.72%
    Bergamot 37.12%
    Violet 35.51%
    Wood 35.17%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.2

    pKa est.
    8.44 (weak base)

    Molecular weight
    250.38 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point

    • 90.00 °C. @ 1.00 mm Hg

    Flash point

    • 128.99 ˚C est.

    Solubility expt.

    • Soluble in hexane; Insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • Methyl alpha-ionylacetate
    • Methyl-alpha-ionyl acetate
    • alpha-Isomethylionyl acetate
    • 3-Methyl-alpha-ionyl acetate
    • FEMA 3845
    • EINECS 271-437-4
    • 65HMI3WU1Q
    • Isomethylionyl acetate, alpha-
    • CHEBI:138772
    • 68555-61-3
    • 3-Buten-2-ol, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, acetate
    • UNII-65HMI3WU1Q
    • a-Isomethylionyl acetate
    • 3-Methyl-a-ionyl acetate
    • SCHEMBL3508148
    • FEMA NO. 3845
    • .ALPHA.-ISOMETHYLIONYL ACETATE
    • [(E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl] acetate
    • 1,2-Dimethyl-3-(2,6,6-trimethyl-2-cyclohexen-1-yl)propen-1-yl acetate
    • ISOMETHYLIONYL ACETATE, .ALPHA.-
    • .ALPHA.-ISOMETHYLIONYL ACETATE [FHFI]
    • ALPHA-ISOMETHIONYL ACETATE, (2R)-(+)
    • .ALPHA.-ISOMETHIONYL ACETATE, (2R)-(+)
    • 3-methyl-4-(2,6,6-trimethylcyclohex-2-enyl)but-3-en-2-yl acetate
    • 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-ol acetate
    • (3E)-3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-yl acetate
    • (3E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl acetate

  • Applications

    alpha-Isomethylionyl acetate (CAS 68555-61-3) is an ester commonly used as a fragrance ingredient in perfumery and cosmetics; it serves as an aroma compound and odorant in fragrance formulations and personal care products, and can act as a fixative to help extend fragrance longevity. It is often regarded as an intermediate in the synthesis of other fragrance materials. In household cleaning formulations, it may appear as a fragrance component to improve odor profiles. As a versatile chemical, it is typically used within formulation contexts governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 455.46
    methanol 358.99
    isopropanol 586.78
    water 0.28
    ethyl acetate 685.86
    n-propanol 462.19
    acetone 631.72
    n-butanol 455.5
    acetonitrile 346.92
    DMF 996.9
    toluene 559.58
    isobutanol 458.22
    1,4-dioxane 1118.38
    methyl acetate 612.73
    THF 1723.07
    2-butanone 691.98
    n-pentanol 329.32
    sec-butanol 564.11
    n-hexane 99.57
    ethylene glycol 55.27
    NMP 693.85
    cyclohexane 139.04
    DMSO 390.01
    n-butyl acetate 535.85
    n-octanol 294.6
    chloroform 1477.23
    n-propyl acetate 368.1
    acetic acid 207.61
    dichloromethane 1089.0
    cyclohexanone 861.99
    propylene glycol 174.39
    isopropyl acetate 525.65
    DMAc 891.2
    2-ethoxyethanol 354.74
    isopentanol 484.34
    n-heptane 53.16
    ethyl formate 275.39
    1,2-dichloroethane 664.14
    n-hexanol 591.89
    2-methoxyethanol 541.44
    isobutyl acetate 333.99
    tetrachloromethane 203.94
    n-pentyl acetate 369.71
    transcutol 1248.06
    n-heptanol 262.89
    ethylbenzene 311.36
    MIBK 427.6
    2-propoxyethanol 720.0
    tert-butanol 902.57
    MTBE 988.31
    2-butoxyethanol 374.37
    propionic acid 276.37
    o-xylene 347.91
    formic acid 49.81
    diethyl ether 642.71
    m-xylene 448.5
    p-xylene 393.32
    chlorobenzene 498.47
    dimethyl carbonate 229.77
    n-octane 33.42
    formamide 84.02
    cyclopentanone 958.73
    2-pentanone 570.33
    anisole 512.95
    cyclopentyl methyl ether 787.76
    gamma-butyrolactone 855.02
    1-methoxy-2-propanol 634.97
    pyridine 607.31
    3-pentanone 460.07
    furfural 574.48
    n-dodecane 29.84
    diethylene glycol 379.21
    diisopropyl ether 268.81
    tert-amyl alcohol 678.03
    acetylacetone 609.1
    n-hexadecane 34.86
    acetophenone 402.51
    methyl propionate 508.82
    isopentyl acetate 546.35
    trichloroethylene 1170.89
    n-nonanol 256.66
    cyclohexanol 507.12
    benzyl alcohol 328.64
    2-ethylhexanol 326.33
    isooctanol 229.21
    dipropyl ether 314.38
    1,2-dichlorobenzene 425.85
    ethyl lactate 192.22
    propylene carbonate 512.92
    n-methylformamide 252.81
    2-pentanol 427.29
    n-pentane 83.86
    1-propoxy-2-propanol 579.11
    1-methoxy-2-propyl acetate 579.46
    2-(2-methoxypropoxy) propanol 393.05
    mesitylene 272.48
    ε-caprolactone 740.67
    p-cymene 177.52
    epichlorohydrin 1004.38
    1,1,1-trichloroethane 839.92
    2-aminoethanol 172.18
    morpholine-4-carbaldehyde 838.78
    sulfolane 729.04
    2,2,4-trimethylpentane 59.86
    2-methyltetrahydrofuran 1228.89
    n-hexyl acetate 569.5
    isooctane 49.43
    2-(2-butoxyethoxy)ethanol 517.27
    sec-butyl acetate 344.44
    tert-butyl acetate 596.8
    decalin 84.06
    glycerin 165.95
    diglyme 757.01
    acrylic acid 185.03
    isopropyl myristate 232.67
    n-butyric acid 438.74
    acetyl acetate 388.45
    di(2-ethylhexyl) phthalate 202.81
    ethyl propionate 346.16
    nitromethane 362.52
    1,2-diethoxyethane 558.55
    benzonitrile 400.4
    trioctyl phosphate 153.67
    1-bromopropane 566.17
    gamma-valerolactone 1041.34
    n-decanol 193.26
    triethyl phosphate 159.99
    4-methyl-2-pentanol 298.56
    propionitrile 390.13
    vinylene carbonate 433.83
    1,1,2-trichlorotrifluoroethane 514.82
    DMS 423.3
    cumene 216.69
    2-octanol 223.32
    2-hexanone 394.37
    octyl acetate 300.87
    limonene 250.3
    1,2-dimethoxyethane 637.05
    ethyl orthosilicate 165.3
    tributyl phosphate 182.79
    diacetone alcohol 553.13
    N,N-dimethylaniline 351.41
    acrylonitrile 357.54
    aniline 465.89
    1,3-propanediol 260.0
    bromobenzene 566.53
    dibromomethane 773.07
    1,1,2,2-tetrachloroethane 1049.76
    2-methyl-cyclohexyl acetate 323.19
    tetrabutyl urea 218.41
    diisobutyl methanol 175.94
    2-phenylethanol 425.64
    styrene 343.75
    dioctyl adipate 276.38
    dimethyl sulfate 304.94
    ethyl butyrate 349.94
    methyl lactate 243.63
    butyl lactate 280.15
    diethyl carbonate 218.29
    propanediol butyl ether 413.23
    triethyl orthoformate 239.61
    p-tert-butyltoluene 186.67
    methyl 4-tert-butylbenzoate 383.58
    morpholine 1202.43
    tert-butylamine 601.12
    n-dodecanol 148.98
    dimethoxymethane 653.51
    ethylene carbonate 392.21
    cyrene 319.15
    2-ethoxyethyl acetate 472.65
    2-ethylhexyl acetate 426.18
    1,2,4-trichlorobenzene 502.16
    4-methylpyridine 802.83
    dibutyl ether 345.09
    2,6-dimethyl-4-heptanol 175.94
    DEF 538.46
    dimethyl isosorbide 624.94
    tetrachloroethylene 559.27
    eugenol 334.68
    triacetin 448.99
    span 80 384.05
    1,4-butanediol 121.97
    1,1-dichloroethane 880.93
    2-methyl-1-pentanol 361.2
    methyl formate 208.61
    2-methyl-1-butanol 448.2
    n-decane 53.46
    butyronitrile 453.2
    3,7-dimethyl-1-octanol 296.32
    1-chlorooctane 218.34
    1-chlorotetradecane 89.09
    n-nonane 51.47
    undecane 38.61
    tert-butylcyclohexane 87.96
    cyclooctane 52.95
    cyclopentanol 507.18
    tetrahydropyran 1140.5
    tert-amyl methyl ether 600.57
    2,5,8-trioxanonane 523.55
    1-hexene 326.18
    2-isopropoxyethanol 344.28
    2,2,2-trifluoroethanol 88.42
    methyl butyrate 412.26

    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