2-(4-Tert-butylphenyl)acetaldehyde

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  • Identifiers

    CAS number
    109347-45-7

    Molecular formula
    C12H16O

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

  • Odor profile

    Fragrance
    Floral 72.43%
    Green 69.85%
    Woody 52.26%
    Fresh 49.93%
    Aldehydic 48.87%
    Sweet 41.87%
    Muguet 40.16%
    Lily 37.64%
    Herbal 36.94%
    Ozone 36.31%

     

    Flavor
    Green 67.79%
    Floral 58.09%
    Bitter 46.48%
    Fresh 41.24%
    Herbal 40.51%
    Sweet 40.16%
    Spicy 35.43%
    Fruity 32.53%
    Citrus 32.21%
    Woody 31.91%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    6.97 (neutral)

    Molecular weight
    176.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    264°C

    Flash point

    • 112.31 ˚C est.

  • Synonyms

    • 2-(4-tert-butylphenyl)acetaldehyde
    • 109347-45-7
    • (4-tert-Butylphenyl)acetaldehyde
    • DTXSID70344246
    • SCHEMBL3639494
    • DTXCID30295321
    • (4-tert-Butylphenyl)acetaldehyde #
    • JEA34745
    • AKOS011897127
    • Benzeneethanal, 4-[1,1-dimethylethyl]-
    • CS-0237842
    • NS00095827
    • EN300-187472
    • G71556
    • Q27465925
    • Z993017806

  • Applications

    Chemical name: 2-(4-Tert-butylphenyl)acetaldehyde; CAS number: 109347-45-7. Used primarily as an aromatic aldehyde intermediate and odorant in fragrance chemistry, it serves as a building block for the synthesis of substituted arylacetaldehyde derivatives used in perfumery; it may be employed in cosmetics and personal care formulations as a fragrance component; it can also be used in household products as an odorant; and in industrial manufacturing it functions as an intermediate for the production of specialty aroma chemicals and related materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 406.66
    methanol 415.57
    isopropanol 234.07
    water 0.69
    ethyl acetate 478.13
    n-propanol 302.49
    acetone 334.14
    n-butanol 279.36
    acetonitrile 384.28
    DMF 453.62
    toluene 224.58
    isobutanol 164.45
    1,4-dioxane 788.42
    methyl acetate 401.59
    THF 674.77
    2-butanone 332.92
    n-pentanol 163.46
    sec-butanol 160.54
    n-hexane 77.89
    ethylene glycol 67.22
    NMP 270.77
    cyclohexane 78.03
    DMSO 193.38
    n-butyl acetate 330.39
    n-octanol 83.09
    chloroform 835.54
    n-propyl acetate 226.28
    acetic acid 205.31
    dichloromethane 578.76
    cyclohexanone 399.57
    propylene glycol 125.02
    isopropyl acetate 255.03
    DMAc 367.63
    2-ethoxyethanol 259.39
    isopentanol 190.34
    n-heptane 50.07
    ethyl formate 227.38
    1,2-dichloroethane 404.39
    n-hexanol 319.14
    2-methoxyethanol 424.71
    isobutyl acetate 162.43
    tetrachloromethane 117.04
    n-pentyl acetate 112.37
    transcutol 874.67
    n-heptanol 98.01
    ethylbenzene 138.41
    MIBK 177.5
    2-propoxyethanol 465.8
    tert-butanol 304.26
    MTBE 321.06
    2-butoxyethanol 175.69
    propionic acid 210.68
    o-xylene 128.68
    formic acid 83.93
    diethyl ether 443.72
    m-xylene 159.27
    p-xylene 161.21
    chlorobenzene 265.56
    dimethyl carbonate 138.57
    n-octane 16.51
    formamide 133.6
    cyclopentanone 395.66
    2-pentanone 291.76
    anisole 278.22
    cyclopentyl methyl ether 311.31
    gamma-butyrolactone 425.2
    1-methoxy-2-propanol 338.5
    pyridine 416.3
    3-pentanone 234.57
    furfural 394.56
    n-dodecane 10.83
    diethylene glycol 269.47
    diisopropyl ether 129.8
    tert-amyl alcohol 180.7
    acetylacetone 285.12
    n-hexadecane 12.51
    acetophenone 204.5
    methyl propionate 329.37
    isopentyl acetate 264.99
    trichloroethylene 711.13
    n-nonanol 78.73
    cyclohexanol 193.46
    benzyl alcohol 178.1
    2-ethylhexanol 167.46
    isooctanol 79.06
    dipropyl ether 270.68
    1,2-dichlorobenzene 234.25
    ethyl lactate 114.15
    propylene carbonate 280.72
    n-methylformamide 227.07
    2-pentanol 162.72
    n-pentane 52.44
    1-propoxy-2-propanol 331.19
    1-methoxy-2-propyl acetate 346.24
    2-(2-methoxypropoxy) propanol 197.54
    mesitylene 103.54
    ε-caprolactone 349.53
    p-cymene 85.91
    epichlorohydrin 519.12
    1,1,1-trichloroethane 421.39
    2-aminoethanol 169.47
    morpholine-4-carbaldehyde 461.57
    sulfolane 319.01
    2,2,4-trimethylpentane 24.52
    2-methyltetrahydrofuran 441.07
    n-hexyl acetate 169.74
    isooctane 24.73
    2-(2-butoxyethoxy)ethanol 259.2
    sec-butyl acetate 173.52
    tert-butyl acetate 268.55
    decalin 43.45
    glycerin 128.51
    diglyme 468.06
    acrylic acid 157.35
    isopropyl myristate 80.46
    n-butyric acid 308.02
    acetyl acetate 229.61
    di(2-ethylhexyl) phthalate 76.78
    ethyl propionate 222.85
    nitromethane 334.18
    1,2-diethoxyethane 344.29
    benzonitrile 218.58
    trioctyl phosphate 52.26
    1-bromopropane 282.22
    gamma-valerolactone 568.02
    n-decanol 61.11
    triethyl phosphate 107.78
    4-methyl-2-pentanol 113.23
    propionitrile 319.68
    vinylene carbonate 277.74
    1,1,2-trichlorotrifluoroethane 309.59
    DMS 179.64
    cumene 95.4
    2-octanol 54.36
    2-hexanone 207.8
    octyl acetate 91.76
    limonene 120.67
    1,2-dimethoxyethane 466.09
    ethyl orthosilicate 110.16
    tributyl phosphate 75.62
    diacetone alcohol 243.76
    N,N-dimethylaniline 173.66
    acrylonitrile 314.07
    aniline 240.82
    1,3-propanediol 202.27
    bromobenzene 277.7
    dibromomethane 407.43
    1,1,2,2-tetrachloroethane 589.63
    2-methyl-cyclohexyl acetate 174.39
    tetrabutyl urea 86.81
    diisobutyl methanol 103.11
    2-phenylethanol 220.17
    styrene 166.86
    dioctyl adipate 115.96
    dimethyl sulfate 138.07
    ethyl butyrate 239.15
    methyl lactate 134.06
    butyl lactate 106.7
    diethyl carbonate 169.83
    propanediol butyl ether 144.84
    triethyl orthoformate 167.69
    p-tert-butyltoluene 91.54
    methyl 4-tert-butylbenzoate 162.79
    morpholine 802.22
    tert-butylamine 221.24
    n-dodecanol 49.26
    dimethoxymethane 338.55
    ethylene carbonate 244.56
    cyrene 164.29
    2-ethoxyethyl acetate 193.16
    2-ethylhexyl acetate 215.24
    1,2,4-trichlorobenzene 253.74
    4-methylpyridine 392.54
    dibutyl ether 148.96
    2,6-dimethyl-4-heptanol 103.11
    DEF 288.95
    dimethyl isosorbide 349.15
    tetrachloroethylene 350.21
    eugenol 157.35
    triacetin 178.49
    span 80 154.96
    1,4-butanediol 79.33
    1,1-dichloroethane 454.22
    2-methyl-1-pentanol 132.45
    methyl formate 174.13
    2-methyl-1-butanol 156.02
    n-decane 19.47
    butyronitrile 319.89
    3,7-dimethyl-1-octanol 99.05
    1-chlorooctane 75.52
    1-chlorotetradecane 31.87
    n-nonane 19.67
    undecane 13.86
    tert-butylcyclohexane 44.76
    cyclooctane 29.07
    cyclopentanol 160.8
    tetrahydropyran 636.72
    tert-amyl methyl ether 206.76
    2,5,8-trioxanonane 310.02
    1-hexene 215.69
    2-isopropoxyethanol 190.48
    2,2,2-trifluoroethanol 76.93
    methyl butyrate 253.75

    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