(Z)-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-buten-1-one

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  • Identifiers

    CAS number
    23726-94-5

    Molecular formula
    C13H20O

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

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fruity 94.29%
    Floral 85.94%
    Rose 71.75%
    Woody 70.48%
    Sweet 68.46%
    Green 60.07%
    Apple 59.43%
    Berry 56.13%
    Tobacco 52.99%
    Plum 52.51%

    Scent© AI

  • Properties

    XLogP3-AA
    3.2

    Molecular weight
    192.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    245°C

    Melting point expt.

    • 22 - 23 °C

    Flash point est.
    116.69 ˚C

  • Synonyms

    • (Z)-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-buten-1-one
    • 23726-94-5
    • 2-Buten-1-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (Z)-
    • K75Q978U9D
    • 2-Buten-1-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (2Z)-
    • a-damascone
    • alpha damascone
    • (Z)-alpha-damascone
    • UNII-K75Q978U9D
    • Damascone, alpha
    • EINECS 245-845-8
    • 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-buten-1-one
    • SCHEMBL2131065
    • (Z)-.ALPHA.-DAMASCONE
    • (2Z)-1-(2,6,6-TRIMETHYLCYCLOHEX-2-EN-1-YL)BUT-2-EN-1-ONE
    • DTXSID2051891
    • (S)-(E)-(-)-alpha-damascone
    • .ALPHA.-DAMASCONE, (Z)-
    • cis-2-Buten-1-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-
    • DB-237013
    • NS00013180
    • cis-2,6,6-trimethyl-1-crotonoyl-2-cyclohexene
    • Q27282037
    • 2-Buten-1-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-,

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 715.0
    methanol 842.06
    isopropanol 677.88
    water 0.86
    ethyl acetate 477.33
    n-propanol 619.81
    acetone 580.19
    n-butanol 669.43
    acetonitrile 748.13
    DMF 687.07
    toluene 672.29
    isobutanol 529.46
    1,4-dioxane 1198.63
    methyl acetate 461.27
    THF 1865.69
    2-butanone 557.45
    n-pentanol 428.77
    sec-butanol 555.76
    n-hexane 258.29
    ethylene glycol 73.0
    NMP 745.4
    cyclohexane 547.14
    DMSO 299.29
    n-butyl acetate 524.86
    n-octanol 327.88
    chloroform 2081.18
    n-propyl acetate 279.25
    acetic acid 359.1
    dichloromethane 1369.02
    cyclohexanone 1121.9
    propylene glycol 137.22
    isopropyl acetate 301.12
    DMAc 403.55
    2-ethoxyethanol 250.88
    isopentanol 510.1
    n-heptane 196.43
    ethyl formate 370.88
    1,2-dichloroethane 735.87
    n-hexanol 802.64
    2-methoxyethanol 475.15
    isobutyl acetate 214.04
    tetrachloromethane 378.17
    n-pentyl acetate 296.93
    transcutol 704.29
    n-heptanol 304.64
    ethylbenzene 291.48
    MIBK 343.59
    2-propoxyethanol 604.58
    tert-butanol 630.11
    MTBE 558.0
    2-butoxyethanol 287.3
    propionic acid 351.62
    o-xylene 326.11
    formic acid 107.47
    diethyl ether 701.57
    m-xylene 447.86
    p-xylene 351.98
    chlorobenzene 671.87
    dimethyl carbonate 156.41
    n-octane 71.16
    formamide 132.27
    cyclopentanone 1033.93
    2-pentanone 516.56
    anisole 348.81
    cyclopentyl methyl ether 838.1
    gamma-butyrolactone 1000.16
    1-methoxy-2-propanol 432.73
    pyridine 923.68
    3-pentanone 381.5
    furfural 603.82
    n-dodecane 52.13
    diethylene glycol 300.66
    diisopropyl ether 223.29
    tert-amyl alcohol 471.64
    acetylacetone 361.0
    n-hexadecane 59.53
    acetophenone 281.25
    methyl propionate 355.38
    isopentyl acetate 461.97
    trichloroethylene 1333.72
    n-nonanol 263.08
    cyclohexanol 803.66
    benzyl alcohol 310.49
    2-ethylhexanol 405.01
    isooctanol 235.18
    dipropyl ether 389.22
    1,2-dichlorobenzene 484.78
    ethyl lactate 139.96
    propylene carbonate 592.44
    n-methylformamide 355.92
    2-pentanol 475.69
    n-pentane 270.04
    1-propoxy-2-propanol 453.0
    1-methoxy-2-propyl acetate 385.68
    2-(2-methoxypropoxy) propanol 268.8
    mesitylene 276.49
    ε-caprolactone 782.99
    p-cymene 213.97
    epichlorohydrin 935.84
    1,1,1-trichloroethane 883.2
    2-aminoethanol 198.23
    morpholine-4-carbaldehyde 604.59
    sulfolane 720.38
    2,2,4-trimethylpentane 90.83
    2-methyltetrahydrofuran 1253.98
    n-hexyl acetate 480.36
    isooctane 82.53
    2-(2-butoxyethoxy)ethanol 354.35
    sec-butyl acetate 205.57
    tert-butyl acetate 323.24
    decalin 144.69
    glycerin 144.23
    diglyme 506.93
    acrylic acid 265.73
    isopropyl myristate 184.09
    n-butyric acid 563.65
    acetyl acetate 264.3
    di(2-ethylhexyl) phthalate 172.74
    ethyl propionate 251.35
    nitromethane 450.69
    1,2-diethoxyethane 366.36
    benzonitrile 512.08
    trioctyl phosphate 132.9
    1-bromopropane 757.47
    gamma-valerolactone 991.74
    n-decanol 192.1
    triethyl phosphate 144.7
    4-methyl-2-pentanol 258.09
    propionitrile 676.32
    vinylene carbonate 520.52
    1,1,2-trichlorotrifluoroethane 454.05
    DMS 267.73
    cumene 194.95
    2-octanol 233.69
    2-hexanone 355.73
    octyl acetate 232.96
    limonene 316.19
    1,2-dimethoxyethane 514.34
    ethyl orthosilicate 148.39
    tributyl phosphate 154.72
    diacetone alcohol 329.2
    N,N-dimethylaniline 235.91
    acrylonitrile 584.27
    aniline 517.84
    1,3-propanediol 295.45
    bromobenzene 733.98
    dibromomethane 1135.8
    1,1,2,2-tetrachloroethane 1040.44
    2-methyl-cyclohexyl acetate 282.54
    tetrabutyl urea 195.01
    diisobutyl methanol 197.63
    2-phenylethanol 413.24
    styrene 324.39
    dioctyl adipate 219.14
    dimethyl sulfate 194.19
    ethyl butyrate 303.06
    methyl lactate 161.54
    butyl lactate 223.05
    diethyl carbonate 208.75
    propanediol butyl ether 293.9
    triethyl orthoformate 217.68
    p-tert-butyltoluene 213.76
    methyl 4-tert-butylbenzoate 277.28
    morpholine 1308.2
    tert-butylamine 516.41
    n-dodecanol 143.43
    dimethoxymethane 506.81
    ethylene carbonate 461.6
    cyrene 250.62
    2-ethoxyethyl acetate 293.72
    2-ethylhexyl acetate 385.79
    1,2,4-trichlorobenzene 508.41
    4-methylpyridine 924.45
    dibutyl ether 310.6
    2,6-dimethyl-4-heptanol 197.63
    DEF 432.48
    dimethyl isosorbide 462.52
    tetrachloroethylene 676.19
    eugenol 252.76
    triacetin 271.85
    span 80 288.74
    1,4-butanediol 126.44
    1,1-dichloroethane 958.48
    2-methyl-1-pentanol 351.77
    methyl formate 302.89
    2-methyl-1-butanol 518.65
    n-decane 89.34
    butyronitrile 788.32
    3,7-dimethyl-1-octanol 275.87
    1-chlorooctane 262.81
    1-chlorotetradecane 103.1
    n-nonane 97.58
    undecane 66.55
    tert-butylcyclohexane 118.27
    cyclooctane 173.04
    cyclopentanol 732.14
    tetrahydropyran 1611.34
    tert-amyl methyl ether 377.59
    2,5,8-trioxanonane 355.57
    1-hexene 512.36
    2-isopropoxyethanol 205.41
    2,2,2-trifluoroethanol 120.16
    methyl butyrate 331.59

    Scent© AI

1 4

IFRA standard 51

Recommendation
Restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 0.0077 % Category 7A
Rinse-off products applied to the hair with some hand contact
 0.088 %
Category 2
Products applied to the axillae
 0.0023 % Category 7B
Leave-on products applied to the hair with some hand contact
 0.088 %
Category 3
Products applied to the face/body using fingertips
 0.046 % Category 8
Products with significant anogenital exposure
 0.0045 %
Category 4
Products related to fine fragrance
 0.043 % Category 9
Products with body and hand exposure, primarily rinse off
 0.084 %
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 0.011 % Category 10A
Household care products with mostly hand contact
 0.3 %
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 0.011 % Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 0.3 %
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 0.011 % Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 0.17 %
Category 5D
Baby Creams, baby Oils and baby talc
 0.011 % Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 0.17 %
Category 6
Products with oral and lip exposure
 0.025 % Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction