2-Propenal, 3-[4-(1,1-dimethylethyl)phenyl]-2-methyl-

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  • Identifiers

    CAS number
    13586-68-0

    Molecular formula
    C14H18O

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

    Safety labels

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Floral 69.35%
    Sweet 50.53%
    Spicy 48.2%
    Green 46.29%
    Herbal 43.75%
    Woody 41.06%
    Aldehydic 38.58%
    Fresh 36.67%
    Powdery 35.89%
    Ozone 30.2%

     

    Flavor
    Herbal 48.09%
    Woody 44.03%
    Green 41.12%
    Spicy 35.2%
    Floral 34.87%
    Citrus 30.38%
    Herb 28.24%
    Spice 26.96%
    Fresh 25.36%
    Minty 25.27%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    7.9 (neutral)

    Molecular weight
    202.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    285°C

    Flash point

    • 129.03 ˚C est.

  • Synonyms

    • 13586-68-0
    • 2-Propenal, 3-[4-(1,1-dimethylethyl)phenyl]-2-methyl-
    • 3-(4-tert-butylphenyl)-2-methylprop-2-enal
    • DTXSID7065546
    • EINECS 237-014-3
    • 2-Propenal, 3-(4-(1,1-dimethylethyl)phenyl)-2-methyl-
    • Cinnamaldehyde, p-tert-butyl-alpha-methyl-
    • DTXCID7034335
    • AKOS017547844
    • alpha-methyl-4-tert-butylcinnamaldehyde
    • 3-(p-tert.butyl-phenyl)-2-methyl-acrolein
    • DB-063102
    • 1-(p-tert.butylphenyl)-2-formyl-1-propene
    • 3-(4-tert.-butylphenyl)-2-methylprop-2-enal
    • 3-p-tertiary butylphenyl-2-methyl-prop-2-enal

  • Applications

    2-Propenal, 3-[4-(1,1-dimethylethyl)phenyl]-2-methyl-, CAS 13586-68-0 is primarily used as an aroma ingredient and as an intermediate for the synthesis of other fragrance compounds in the fragrance industry. In perfumery, it contributes woody-floral notes and can be used as an odorant and, in some formulations, as a fixative. It is also employed in cosmetics and personal care products to impart fragrance, such as creams, shampoos, and soaps. In household products, it may be formulated into air fresheners and cleaners to provide a distinctive aroma. In industrial manufacturing, it serves as an intermediate to access other aroma chemicals, with usage subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 445.84
    methanol 312.62
    isopropanol 290.74
    water 0.22
    ethyl acetate 846.99
    n-propanol 333.91
    acetone 520.24
    n-butanol 339.66
    acetonitrile 390.13
    DMF 724.88
    toluene 283.58
    isobutanol 211.57
    1,4-dioxane 752.44
    methyl acetate 582.93
    THF 965.71
    2-butanone 571.85
    n-pentanol 227.67
    sec-butanol 240.58
    n-hexane 88.18
    ethylene glycol 51.56
    NMP 381.73
    cyclohexane 51.29
    DMSO 216.35
    n-butyl acetate 552.14
    n-octanol 118.81
    chloroform 1023.91
    n-propyl acetate 384.4
    acetic acid 199.82
    dichloromethane 824.46
    cyclohexanone 532.21
    propylene glycol 126.27
    isopropyl acetate 474.97
    DMAc 637.95
    2-ethoxyethanol 364.5
    isopentanol 282.97
    n-heptane 50.6
    ethyl formate 286.47
    1,2-dichloroethane 629.84
    n-hexanol 389.26
    2-methoxyethanol 558.69
    isobutyl acetate 282.11
    tetrachloromethane 101.77
    n-pentyl acetate 189.46
    transcutol 1235.45
    n-heptanol 134.18
    ethylbenzene 195.42
    MIBK 358.62
    2-propoxyethanol 623.8
    tert-butanol 406.12
    MTBE 564.93
    2-butoxyethanol 253.91
    propionic acid 202.53
    o-xylene 166.9
    formic acid 61.52
    diethyl ether 697.37
    m-xylene 234.04
    p-xylene 217.37
    chlorobenzene 289.11
    dimethyl carbonate 220.17
    n-octane 23.65
    formamide 130.44
    cyclopentanone 627.34
    2-pentanone 566.64
    anisole 412.52
    cyclopentyl methyl ether 506.41
    gamma-butyrolactone 587.82
    1-methoxy-2-propanol 527.08
    pyridine 458.93
    3-pentanone 434.31
    furfural 448.67
    n-dodecane 15.54
    diethylene glycol 319.19
    diisopropyl ether 222.01
    tert-amyl alcohol 298.96
    acetylacetone 511.28
    n-hexadecane 17.54
    acetophenone 295.88
    methyl propionate 580.87
    isopentyl acetate 479.04
    trichloroethylene 1034.71
    n-nonanol 113.22
    cyclohexanol 208.47
    benzyl alcohol 230.83
    2-ethylhexanol 226.22
    isooctanol 119.64
    dipropyl ether 359.6
    1,2-dichlorobenzene 275.43
    ethyl lactate 167.85
    propylene carbonate 360.76
    n-methylformamide 294.32
    2-pentanol 263.88
    n-pentane 55.28
    1-propoxy-2-propanol 467.83
    1-methoxy-2-propyl acetate 567.68
    2-(2-methoxypropoxy) propanol 284.28
    mesitylene 138.02
    ε-caprolactone 469.57
    p-cymene 113.01
    epichlorohydrin 842.7
    1,1,1-trichloroethane 587.78
    2-aminoethanol 161.17
    morpholine-4-carbaldehyde 607.17
    sulfolane 417.81
    2,2,4-trimethylpentane 31.62
    2-methyltetrahydrofuran 630.24
    n-hexyl acetate 277.93
    isooctane 33.67
    2-(2-butoxyethoxy)ethanol 367.54
    sec-butyl acetate 318.33
    tert-butyl acetate 504.17
    decalin 46.18
    glycerin 132.89
    diglyme 659.01
    acrylic acid 144.66
    isopropyl myristate 130.47
    n-butyric acid 384.19
    acetyl acetate 339.05
    di(2-ethylhexyl) phthalate 100.16
    ethyl propionate 385.43
    nitromethane 412.46
    1,2-diethoxyethane 571.23
    benzonitrile 255.63
    trioctyl phosphate 72.53
    1-bromopropane 446.3
    gamma-valerolactone 751.33
    n-decanol 89.2
    triethyl phosphate 139.29
    4-methyl-2-pentanol 189.88
    propionitrile 366.52
    vinylene carbonate 321.76
    1,1,2-trichlorotrifluoroethane 394.96
    DMS 289.94
    cumene 141.52
    2-octanol 88.49
    2-hexanone 358.99
    octyl acetate 146.05
    limonene 159.3
    1,2-dimethoxyethane 614.78
    ethyl orthosilicate 149.39
    tributyl phosphate 106.04
    diacetone alcohol 446.53
    N,N-dimethylaniline 265.63
    acrylonitrile 363.09
    aniline 268.76
    1,3-propanediol 231.38
    bromobenzene 324.8
    dibromomethane 558.05
    1,1,2,2-tetrachloroethane 808.67
    2-methyl-cyclohexyl acetate 239.32
    tetrabutyl urea 122.39
    diisobutyl methanol 133.83
    2-phenylethanol 281.55
    styrene 222.8
    dioctyl adipate 166.64
    dimethyl sulfate 220.04
    ethyl butyrate 386.72
    methyl lactate 201.16
    butyl lactate 162.26
    diethyl carbonate 230.55
    propanediol butyl ether 201.15
    triethyl orthoformate 227.22
    p-tert-butyltoluene 121.04
    methyl 4-tert-butylbenzoate 233.99
    morpholine 873.39
    tert-butylamine 283.92
    n-dodecanol 70.41
    dimethoxymethane 602.17
    ethylene carbonate 269.13
    cyrene 219.21
    2-ethoxyethyl acetate 333.15
    2-ethylhexyl acetate 374.37
    1,2,4-trichlorobenzene 305.66
    4-methylpyridine 526.99
    dibutyl ether 234.41
    2,6-dimethyl-4-heptanol 133.83
    DEF 548.7
    dimethyl isosorbide 471.08
    tetrachloroethylene 410.98
    eugenol 219.87
    triacetin 252.53
    span 80 207.03
    1,4-butanediol 97.13
    1,1-dichloroethane 659.75
    2-methyl-1-pentanol 217.14
    methyl formate 204.65
    2-methyl-1-butanol 234.83
    n-decane 27.39
    butyronitrile 390.33
    3,7-dimethyl-1-octanol 155.4
    1-chlorooctane 118.61
    1-chlorotetradecane 46.49
    n-nonane 27.55
    undecane 19.75
    tert-butylcyclohexane 56.32
    cyclooctane 24.26
    cyclopentanol 183.64
    tetrahydropyran 705.01
    tert-amyl methyl ether 394.71
    2,5,8-trioxanonane 423.23
    1-hexene 294.34
    2-isopropoxyethanol 288.19
    2,2,2-trifluoroethanol 72.87
    methyl butyrate 427.13

    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