alpha-CETONE

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  • Identifiers

    CAS number
    7779-30-8

    Molecular formula
    C14H22O

    SMILES
    CCC(=O)/C=C/C1C(=CCCC1(C)C)C

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Woody 86.53%
    Floral 81.45%
    Sweet 71.92%
    Violet 70.42%
    Powdery 61.1%
    Orris 59.73%
    Fruity 59.12%
    Berry 58.83%
    Tobacco 44.64%
    Dry 42.76%

     

    Flavor
    Floral 66.06%
    Woody 64.99%
    Fruity 45.76%
    Sweet 44.11%
    Violet 39.6%
    Orris 37.48%
    Spicy 37.02%
    Tropical 36.42%
    Berry 32.45%
    Powdery 31.2%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    9.15 (weak base)

    Molecular weight
    206.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point

    • 291 °F at 16 mmHg (NTP, 1992)
    • 238.00 °C. @ 760.00 mm Hg

    Flash point

    • 120.98 ˚C est.
    • greater than 200 °F (NTP, 1992)

    Solubility expt.

    • less than 1 mg/mL at 68 °F (NTP, 1992)

  • Synonyms

    • Methylionone
    • Ionone, methyl-
    • 7779-30-8
    • 1335-46-2
    • 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1-penten-3-one
    • 6-Methylionone
    • alpha-methyl ionone
    • Methyl ionone
    • alpha-Cetone
    • Cetone, alpha-
    • Methylionone, alpha-
    • (E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
    • 1322-70-9
    • EINECS 204-842-1
    • EINECS 215-635-0
    • EINECS 231-926-5
    • NSC 163996
    • 1-PENTEN-3-ONE, 1-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-
    • 5-(2,6,6-Trimethyl-2-cyclohexenyl)-4-penten-3-one
    • 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)pent-1-en-3-one
    • Methyl-alpha-ionone
    • DTXCID206240
    • DTXSID6026240
    • EC 215-635-0
    • FEMA No. 2711
    • 1-(2,6,6-Trimethyl-2-cyclohexene-1-yl)-1-penten-3-one
    • (1E)-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1-penten-3-one
    • 1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
    • (R-(E))-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)pent-1-en-3-one
    • 1-Penten-3-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (theta-(E))-
    • (e)-1-(2,6,6-trimethylcyclohex-2-enyl)pent-1-en-3-one
    • (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
    • [R-(E)]-1-(2,6,6-trimethyl-2-cyclohexen-1-yl)pent-1-en-3-one
    • A-METHYLIONONE
    • 1-Penten-3-one, 1-((1R)-2,6,6-trimethyl-2-cyclohexen-1-yl)-, (1E)-
    • 1-METHYL-ALPHA-IONONE
    • Methyl-Ionone
    • Methyl ionone 3
    • N-Methyl-a-ionone
    • 1-Methyl-a-ionone
    • .alpha.-N-Methyl ionone
    • DSSTox_CID_6240
    • DSSTox_RID_78712
    • DSSTox_GSID_29214
    • N-METHYL-ALPHA-LIONONE
    • CHEMBL1371285
    • DTXSID0029214
    • ALPHA-METHYL IONONE EXTRA
    • FEMA 2711
    • METHYL IONONE ALPHA EXTRA
    • VPKMGDRERYMTJX-CMDGGOBGSA-
    • CHEBI:172145
    • DTXSID501197970
    • HAA77930
    • Tox21_201192
    • Tox21_301465
    • 1-Penten-3-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)- (VAN)
    • NSC163996
    • HY-W355140
    • NSC-163996
    • 1-2,6,6-Trimethylcyclohex-2-en-1-yl
    • NCGC00091848-01
    • NCGC00091848-02
    • NCGC00091848-03
    • NCGC00255231-01
    • NCGC00258744-01
    • CAS-1335-46-2
    • CAS-7779-30-8
    • CS-0466424
    • NS00006735
    • D91324
    • Q3920656
    • 1-2,6,6-Trimethylcyclohex-2-en-1-yl;pent-1-en-3-one
    • 1-(2,2,6-Trimethylcyclohex-2-en-1-yl)-1-penten-3-one
    • 1-(2,6,6-Trimethylcyclohex-2-en-1-yl)-1-pentene-3-one
    • 1-Penten-3-one,6,6-trimethyl-2-cyclohexen-1-yl)- (VA
    • 1-Penten-3-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-(VAN)
    • Methylionone (mixture of |A- and |A-, predominantly |A-n-isomer)
    • 1-Penten-3-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-(VAN) (9CI)
    • 215-635-0
    • 231-926-5
    • InChI=1/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h7-9,13H,5-6,10H2,1-4H3/b9-8+
    • Isoraldeine 95
    • Isoraldeine 70
    • Iralia

  • Applications

    alpha-CETONE (CAS 7779-30-8) is a ketone that is used mainly as an industrial solvent and as a chemical intermediate. Common applications include use as a solvent and reaction medium in coatings, inks, and cleaning formulations; a processing aid or reactive diluent in plastics and polymer manufacturing; a precursor for specialty chemicals and pharmaceutical intermediates; and a fragrance ingredient or odorant intermediate in perfumery and flavor contexts; as well as a solvent component in cleaning products.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1288.72
    methanol 988.97
    isopropanol 918.34
    water 0.43
    ethyl acetate 2124.5
    n-propanol 1051.86
    acetone 1677.43
    n-butanol 1173.42
    acetonitrile 989.73
    DMF 1903.32
    toluene 1651.28
    isobutanol 782.48
    1,4-dioxane 2761.0
    methyl acetate 1178.45
    THF 3699.72
    2-butanone 1561.21
    n-pentanol 520.16
    sec-butanol 753.38
    n-hexane 183.26
    ethylene glycol 78.88
    NMP 1597.72
    cyclohexane 495.91
    DMSO 714.17
    n-butyl acetate 1510.74
    n-octanol 254.63
    chloroform 3392.74
    n-propyl acetate 762.47
    acetic acid 694.84
    dichloromethane 2943.96
    cyclohexanone 2333.08
    propylene glycol 155.82
    isopropyl acetate 1399.83
    DMAc 1441.21
    2-ethoxyethanol 576.24
    isopentanol 1016.1
    n-heptane 95.96
    ethyl formate 722.44
    1,2-dichloroethane 2073.05
    n-hexanol 988.0
    2-methoxyethanol 1262.45
    isobutyl acetate 569.99
    tetrachloromethane 515.35
    n-pentyl acetate 592.78
    transcutol 4033.91
    n-heptanol 289.85
    ethylbenzene 495.81
    MIBK 965.33
    2-propoxyethanol 1417.79
    tert-butanol 1093.63
    MTBE 1909.16
    2-butoxyethanol 565.56
    propionic acid 530.66
    o-xylene 631.89
    formic acid 187.23
    diethyl ether 2618.36
    m-xylene 911.43
    p-xylene 569.0
    chlorobenzene 1418.03
    dimethyl carbonate 509.96
    n-octane 28.46
    formamide 331.26
    cyclopentanone 2136.06
    2-pentanone 1775.01
    anisole 928.1
    cyclopentyl methyl ether 2048.66
    gamma-butyrolactone 1911.71
    1-methoxy-2-propanol 1012.57
    pyridine 1948.74
    3-pentanone 1212.13
    furfural 1415.21
    n-dodecane 18.83
    diethylene glycol 601.91
    diisopropyl ether 701.22
    tert-amyl alcohol 846.2
    acetylacetone 1493.41
    n-hexadecane 23.45
    acetophenone 629.58
    methyl propionate 1351.57
    isopentyl acetate 1371.94
    trichloroethylene 3531.5
    n-nonanol 239.66
    cyclohexanol 1110.75
    benzyl alcohol 520.58
    2-ethylhexanol 515.44
    isooctanol 240.35
    dipropyl ether 843.6
    1,2-dichlorobenzene 1087.91
    ethyl lactate 241.53
    propylene carbonate 1060.97
    n-methylformamide 702.52
    2-pentanol 774.03
    n-pentane 218.47
    1-propoxy-2-propanol 977.36
    1-methoxy-2-propyl acetate 1502.3
    2-(2-methoxypropoxy) propanol 605.13
    mesitylene 509.2
    ε-caprolactone 1767.72
    p-cymene 276.11
    epichlorohydrin 2655.14
    1,1,1-trichloroethane 1949.98
    2-aminoethanol 264.92
    morpholine-4-carbaldehyde 1845.77
    sulfolane 1423.81
    2,2,4-trimethylpentane 103.94
    2-methyltetrahydrofuran 3087.59
    n-hexyl acetate 863.54
    isooctane 89.32
    2-(2-butoxyethoxy)ethanol 903.86
    sec-butyl acetate 672.91
    tert-butyl acetate 1374.36
    decalin 153.67
    glycerin 202.17
    diglyme 1703.72
    acrylic acid 393.99
    isopropyl myristate 278.68
    n-butyric acid 1157.11
    acetyl acetate 1029.42
    di(2-ethylhexyl) phthalate 256.27
    ethyl propionate 749.78
    nitromethane 1132.84
    1,2-diethoxyethane 1595.93
    benzonitrile 832.12
    trioctyl phosphate 167.95
    1-bromopropane 1558.26
    gamma-valerolactone 2601.35
    n-decanol 161.95
    triethyl phosphate 295.08
    4-methyl-2-pentanol 437.67
    propionitrile 999.95
    vinylene carbonate 992.29
    1,1,2-trichlorotrifluoroethane 1036.84
    DMS 715.31
    cumene 290.3
    2-octanol 185.2
    2-hexanone 727.85
    octyl acetate 340.95
    limonene 452.77
    1,2-dimethoxyethane 1344.4
    ethyl orthosilicate 329.65
    tributyl phosphate 254.33
    diacetone alcohol 895.78
    N,N-dimethylaniline 548.75
    acrylonitrile 932.14
    aniline 1194.58
    1,3-propanediol 529.73
    bromobenzene 1657.25
    dibromomethane 1942.47
    1,1,2,2-tetrachloroethane 2586.28
    2-methyl-cyclohexyl acetate 589.38
    tetrabutyl urea 278.3
    diisobutyl methanol 275.23
    2-phenylethanol 739.65
    styrene 649.65
    dioctyl adipate 387.46
    dimethyl sulfate 547.21
    ethyl butyrate 799.95
    methyl lactate 335.49
    butyl lactate 376.08
    diethyl carbonate 481.91
    propanediol butyl ether 414.15
    triethyl orthoformate 545.71
    p-tert-butyltoluene 292.99
    methyl 4-tert-butylbenzoate 519.23
    morpholine 3307.62
    tert-butylamine 849.32
    n-dodecanol 113.34
    dimethoxymethane 1762.89
    ethylene carbonate 932.17
    cyrene 421.93
    2-ethoxyethyl acetate 969.63
    2-ethylhexyl acetate 1089.51
    1,2,4-trichlorobenzene 1197.37
    4-methylpyridine 2449.86
    dibutyl ether 530.11
    2,6-dimethyl-4-heptanol 275.23
    DEF 1799.51
    dimethyl isosorbide 1103.7
    tetrachloroethylene 1606.71
    eugenol 439.14
    triacetin 642.82
    span 80 479.62
    1,4-butanediol 126.97
    1,1-dichloroethane 2128.69
    2-methyl-1-pentanol 526.16
    methyl formate 492.69
    2-methyl-1-butanol 889.93
    n-decane 38.72
    butyronitrile 1250.49
    3,7-dimethyl-1-octanol 330.63
    1-chlorooctane 233.81
    1-chlorotetradecane 75.61
    n-nonane 36.19
    undecane 25.86
    tert-butylcyclohexane 129.62
    cyclooctane 149.23
    cyclopentanol 782.76
    tetrahydropyran 3649.96
    tert-amyl methyl ether 1132.64
    2,5,8-trioxanonane 959.38
    1-hexene 605.09
    2-isopropoxyethanol 458.02
    2,2,2-trifluoroethanol 215.27
    methyl butyrate 892.63

    Scent© AI

1 4

IFRA standard 51

Recommendation
Restriction / Specification
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 5.4 % Category 7A
Rinse-off products applied to the hair with some hand contact
 61 %
Category 2
Products applied to the axillae
 1.6 % Category 7B
Leave-on products applied to the hair with some hand contact
 61 %
Category 3
Products applied to the face/body using fingertips
 32 % Category 8
Products with significant anogenital exposure
 3.2 %
Category 4
Products related to fine fragrance
 30 % Category 9
Products with body and hand exposure, primarily rinse off
 59 %
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 7.6 % Category 10A
Household care products with mostly hand contact
 100 %
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 7.6 % Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 100 %
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 7.6 % Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 100 %
Category 5D
Baby Creams, baby Oils and baby talc
 7.6 % Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 100 %
Category 6
Products with oral and lip exposure
 18 % Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction

Specification
Pseudo methyl ionones (CAS numbers 26651-96-7, 72968-25-3, 1117-41-5) should not be used as fragrance ingredient as such. A level of up to 2% of Pseudo methyl ionones as an impurity in Methyl ionones is accepted.