3-(4-tert.-Butylphenyl)butanal

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  • Identifiers

    Molecular formula
    C14H20O

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

  • Odor profile

    Green 86.83%
    Floral 83.62%
    Muguet 56.75%
    Fresh 56.26%
    Aldehydic 54.38%
    Lily 52.62%
    Ozone 39.93%
    Woody 39.31%
    Leafy 39.2%
    Herbal 37.15%

    Scent© AI

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    7.48 (neutral)

    Molecular weight
    204.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    269°C

    Flash point est.
    131.06 ˚C

  • Synonyms

    • SCHEMBL166235
    • 3-(4-tert.-Butylphenyl)butanal

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 856.03
    methanol 803.13
    isopropanol 558.89
    water 0.6
    ethyl acetate 1357.87
    n-propanol 717.69
    acetone 961.58
    n-butanol 723.56
    acetonitrile 746.94
    DMF 1246.97
    toluene 609.13
    isobutanol 458.81
    1,4-dioxane 1895.95
    methyl acetate 943.93
    THF 1631.6
    2-butanone 948.51
    n-pentanol 397.45
    sec-butanol 414.41
    n-hexane 274.13
    ethylene glycol 85.74
    NMP 700.89
    cyclohexane 279.08
    DMSO 401.01
    n-butyl acetate 861.9
    n-octanol 125.23
    chloroform 1874.15
    n-propyl acetate 570.29
    acetic acid 426.36
    dichloromethane 1481.22
    cyclohexanone 1077.78
    propylene glycol 144.56
    isopropyl acetate 867.66
    DMAc 1051.29
    2-ethoxyethanol 589.92
    isopentanol 576.8
    n-heptane 80.63
    ethyl formate 462.92
    1,2-dichloroethane 1414.67
    n-hexanol 659.38
    2-methoxyethanol 1000.73
    isobutyl acetate 422.66
    tetrachloromethane 291.83
    n-pentyl acetate 263.4
    transcutol 2076.8
    n-heptanol 171.0
    ethylbenzene 306.0
    MIBK 545.97
    2-propoxyethanol 1124.16
    tert-butanol 787.42
    MTBE 1340.86
    2-butoxyethanol 347.07
    propionic acid 375.43
    o-xylene 314.4
    formic acid 142.18
    diethyl ether 1905.95
    m-xylene 395.82
    p-xylene 354.89
    chlorobenzene 661.52
    dimethyl carbonate 339.93
    n-octane 26.2
    formamide 266.64
    cyclopentanone 992.76
    2-pentanone 912.06
    anisole 612.86
    cyclopentyl methyl ether 951.69
    gamma-butyrolactone 922.57
    1-methoxy-2-propanol 762.51
    pyridine 949.6
    3-pentanone 761.82
    furfural 812.46
    n-dodecane 14.12
    diethylene glycol 546.57
    diisopropyl ether 524.56
    tert-amyl alcohol 491.44
    acetylacetone 803.39
    n-hexadecane 17.01
    acetophenone 412.98
    methyl propionate 893.73
    isopentyl acetate 753.97
    trichloroethylene 1964.82
    n-nonanol 125.93
    cyclohexanol 513.04
    benzyl alcohol 343.57
    2-ethylhexanol 330.24
    isooctanol 146.03
    dipropyl ether 683.42
    1,2-dichlorobenzene 563.56
    ethyl lactate 202.25
    propylene carbonate 555.07
    n-methylformamide 514.55
    2-pentanol 462.41
    n-pentane 182.91
    1-propoxy-2-propanol 701.13
    1-methoxy-2-propyl acetate 927.27
    2-(2-methoxypropoxy) propanol 373.37
    mesitylene 249.78
    ε-caprolactone 893.39
    p-cymene 156.49
    epichlorohydrin 1509.41
    1,1,1-trichloroethane 1188.55
    2-aminoethanol 259.21
    morpholine-4-carbaldehyde 1130.26
    sulfolane 712.66
    2,2,4-trimethylpentane 68.24
    2-methyltetrahydrofuran 1208.79
    n-hexyl acetate 361.08
    isooctane 63.69
    2-(2-butoxyethoxy)ethanol 523.36
    sec-butyl acetate 497.25
    tert-butyl acetate 867.68
    decalin 110.46
    glycerin 180.7
    diglyme 1086.52
    acrylic acid 267.27
    isopropyl myristate 158.09
    n-butyric acid 724.03
    acetyl acetate 602.52
    di(2-ethylhexyl) phthalate 132.23
    ethyl propionate 564.46
    nitromethane 721.72
    1,2-diethoxyethane 990.23
    benzonitrile 423.69
    trioctyl phosphate 89.77
    1-bromopropane 934.89
    gamma-valerolactone 1416.61
    n-decanol 94.68
    triethyl phosphate 219.19
    4-methyl-2-pentanol 292.13
    propionitrile 678.55
    vinylene carbonate 531.19
    1,1,2-trichlorotrifluoroethane 696.78
    DMS 445.62
    cumene 206.47
    2-octanol 95.46
    2-hexanone 525.82
    octyl acetate 175.07
    limonene 239.06
    1,2-dimethoxyethane 1241.34
    ethyl orthosilicate 235.35
    tributyl phosphate 138.98
    diacetone alcohol 581.63
    N,N-dimethylaniline 385.48
    acrylonitrile 641.95
    aniline 564.86
    1,3-propanediol 422.84
    bromobenzene 718.26
    dibromomethane 1047.31
    1,1,2,2-tetrachloroethane 1673.52
    2-methyl-cyclohexyl acetate 379.79
    tetrabutyl urea 148.7
    diisobutyl methanol 183.42
    2-phenylethanol 443.72
    styrene 372.41
    dioctyl adipate 216.86
    dimethyl sulfate 341.68
    ethyl butyrate 566.84
    methyl lactate 261.04
    butyl lactate 206.71
    diethyl carbonate 367.62
    propanediol butyl ether 229.28
    triethyl orthoformate 401.1
    p-tert-butyltoluene 167.59
    methyl 4-tert-butylbenzoate 285.72
    morpholine 2093.76
    tert-butylamine 599.11
    n-dodecanol 71.65
    dimethoxymethane 1050.02
    ethylene carbonate 511.81
    cyrene 278.77
    2-ethoxyethyl acetate 498.44
    2-ethylhexyl acetate 591.65
    1,2,4-trichlorobenzene 615.14
    4-methylpyridine 1026.66
    dibutyl ether 328.18
    2,6-dimethyl-4-heptanol 183.42
    DEF 1040.1
    dimethyl isosorbide 658.0
    tetrachloroethylene 990.91
    eugenol 269.84
    triacetin 352.8
    span 80 276.25
    1,4-butanediol 138.99
    1,1-dichloroethane 1298.47
    2-methyl-1-pentanol 347.32
    methyl formate 349.54
    2-methyl-1-butanol 472.37
    n-decane 27.74
    butyronitrile 717.93
    3,7-dimethyl-1-octanol 186.38
    1-chlorooctane 134.43
    1-chlorotetradecane 49.65
    n-nonane 28.34
    undecane 18.86
    tert-butylcyclohexane 105.74
    cyclooctane 84.55
    cyclopentanol 360.73
    tetrahydropyran 1898.22
    tert-amyl methyl ether 745.66
    2,5,8-trioxanonane 631.79
    1-hexene 665.56
    2-isopropoxyethanol 435.51
    2,2,2-trifluoroethanol 153.45
    methyl butyrate 646.25

    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