4-tert-Butylbenzaldehyde

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  • Identifiers

    CAS number
    939-97-9

    Molecular formula
    C11H14O

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

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Herbal 73.38%
    Spicy 70.77%
    Woody 46.17%
    Warm 35.86%
    Phenolic 35.22%
    Sweet 35.16%
    Green 31.93%
    Floral 31.18%
    Dry 30.85%
    Balsamic 29.25%

     

    Flavor
    Herbal 50.62%
    Green 45.0%
    Woody 42.1%
    Spicy 41.41%
    Phenolic 31.61%
    Bitter 31.44%
    Sweet 31.22%
    Spice 30.04%
    Fruity 28.86%
    Floral 28.37%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    7.18 (neutral)

    Molecular weight
    162.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    245°C

    Flash point

    • 99.13 ˚C est.

  • Synonyms

    • 4-tert-Butylbenzaldehyde
    • 939-97-9
    • 4-(tert-Butyl)benzaldehyde
    • Benzaldehyde, 4-(1,1-dimethylethyl)-
    • p-t-Butylbenzaldehyde
    • p-tert-Butylbenzaldehyde
    • 4-t-butyl benzaldehyde
    • Benzaldehyde, p-tert-butyl-
    • 4-t-butylbenzaldehyde
    • 4-Tert-ButYl-Benzaldehyde
    • QXF0QY8503
    • DTXSID6027343
    • 4-(1,1-dimethylethyl)benzaldehyde
    • 4-(t-butyl)benzaldehyde
    • EINECS 213-367-9
    • MFCD00035742
    • para-tert-butylbenzaldehyde
    • AI3-37199
    • DTXCID707343
    • EC 213-367-9
    • 4-Tert-Butyl Benzaldehyde
    • UNII-QXF0QY8503
    • 4-tertbutylbenzaldehyde
    • 4-t-butyl-benzaldehyde
    • p-tert.butylbenzaldehyde
    • p-tert.-butylbenzaldehyde
    • p-tert.butyl-benzaldehyde
    • para-t-butyl benzaldehyde
    • 4-tert.-butylbenzaldehyde
    • p-tert.-butyl-benzaldehyde
    • p-Tert-butylbenzaldehyde, g
    • para-tert.-butylbenzaldehyde
    • SCHEMBL43060
    • CHEMBL242962
    • 4-tert-Butylbenzaldehyde, 97%
    • BDBM85652
    • CHEBI:232598
    • BCP26913
    • STR02262
    • Tox21_200452
    • 4-(1,1-Dimethylethyl)-benzaldehyde
    • AB8546
    • BBL011456
    • STL146568
    • AKOS000120098
    • 4-T-BUTYL BENZALDEHYDE [INCI]
    • CS-W013255
    • FB55060
    • PS-8753
    • NCGC00248626-01
    • NCGC00258006-01
    • AC-15537
    • CAS-939-97-9
    • DB-057459
    • B1760
    • NS00008997
    • EN300-18313
    • A15921
    • doi:10.14272/OTXINXDGSUFPNU-UHFFFAOYSA-N.1
    • Q15725613
    • Z57887687
    • 213-367-9

  • Applications

    4-tert-Butylbenzaldehyde (CAS 939-97-9) is mainly used as a building block and intermediate in the synthesis of fragrance and flavor ingredients, supporting aroma-chemical development for perfumery and flavor applications. It also can serve as a precursor in cosmetic and personal-care formulations where aroma components are used. Owing to the aldehyde group, it is used as a building block for polymers and specialty plastics, and as a feedstock for coatings and inks, as well as adhesive systems. Other potential uses include intermediates for pharmaceutical and agrochemical syntheses, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 334.02
    methanol 303.05
    isopropanol 210.73
    water 0.59
    ethyl acetate 794.53
    n-propanol 309.37
    acetone 661.96
    n-butanol 291.02
    acetonitrile 610.39
    DMF 864.15
    toluene 364.01
    isobutanol 210.49
    1,4-dioxane 665.22
    methyl acetate 691.56
    THF 1159.24
    2-butanone 780.42
    n-pentanol 214.07
    sec-butanol 247.28
    n-hexane 87.71
    ethylene glycol 61.65
    NMP 1142.31
    cyclohexane 79.08
    DMSO 620.73
    n-butyl acetate 536.75
    n-octanol 113.97
    chloroform 1500.99
    n-propyl acetate 449.44
    acetic acid 292.11
    dichloromethane 1356.36
    cyclohexanone 826.16
    propylene glycol 118.65
    isopropyl acetate 421.0
    DMAc 737.67
    2-ethoxyethanol 345.01
    isopentanol 258.26
    n-heptane 36.98
    ethyl formate 396.65
    1,2-dichloroethane 1072.18
    n-hexanol 289.95
    2-methoxyethanol 510.05
    isobutyl acetate 237.27
    tetrachloromethane 261.5
    n-pentyl acetate 215.21
    transcutol 1564.43
    n-heptanol 119.25
    ethylbenzene 245.25
    MIBK 345.03
    2-propoxyethanol 484.02
    tert-butanol 291.36
    MTBE 425.91
    2-butoxyethanol 252.48
    propionic acid 344.16
    o-xylene 235.69
    formic acid 163.62
    diethyl ether 573.01
    m-xylene 253.68
    p-xylene 264.46
    chlorobenzene 632.17
    dimethyl carbonate 296.74
    n-octane 10.69
    formamide 356.89
    cyclopentanone 1156.65
    2-pentanone 657.71
    anisole 551.88
    cyclopentyl methyl ether 647.2
    gamma-butyrolactone 1294.46
    1-methoxy-2-propanol 430.77
    pyridine 783.28
    3-pentanone 584.51
    furfural 1029.13
    n-dodecane 5.53
    diethylene glycol 289.02
    diisopropyl ether 181.69
    tert-amyl alcohol 292.76
    acetylacetone 614.11
    n-hexadecane 6.77
    acetophenone 459.36
    methyl propionate 697.85
    isopentyl acetate 417.37
    trichloroethylene 2059.47
    n-nonanol 99.21
    cyclohexanol 251.73
    benzyl alcohol 292.37
    2-ethylhexanol 193.39
    isooctanol 98.11
    dipropyl ether 297.25
    1,2-dichlorobenzene 615.92
    ethyl lactate 205.99
    propylene carbonate 680.99
    n-methylformamide 595.37
    2-pentanol 224.34
    n-pentane 59.14
    1-propoxy-2-propanol 398.07
    1-methoxy-2-propyl acetate 565.84
    2-(2-methoxypropoxy) propanol 293.39
    mesitylene 154.29
    ε-caprolactone 751.69
    p-cymene 132.68
    epichlorohydrin 1417.22
    1,1,1-trichloroethane 959.51
    2-aminoethanol 175.52
    morpholine-4-carbaldehyde 930.79
    sulfolane 1208.25
    2,2,4-trimethylpentane 33.49
    2-methyltetrahydrofuran 927.77
    n-hexyl acetate 334.91
    isooctane 27.21
    2-(2-butoxyethoxy)ethanol 382.14
    sec-butyl acetate 305.11
    tert-butyl acetate 462.6
    decalin 55.04
    glycerin 141.2
    diglyme 755.19
    acrylic acid 317.79
    isopropyl myristate 106.55
    n-butyric acid 425.1
    acetyl acetate 383.35
    di(2-ethylhexyl) phthalate 111.52
    ethyl propionate 467.46
    nitromethane 824.61
    1,2-diethoxyethane 478.35
    benzonitrile 453.8
    trioctyl phosphate 72.97
    1-bromopropane 548.48
    gamma-valerolactone 1198.34
    n-decanol 68.32
    triethyl phosphate 169.73
    4-methyl-2-pentanol 136.27
    propionitrile 507.28
    vinylene carbonate 581.86
    1,1,2-trichlorotrifluoroethane 808.06
    DMS 374.43
    cumene 149.45
    2-octanol 71.31
    2-hexanone 451.1
    octyl acetate 139.19
    limonene 184.22
    1,2-dimethoxyethane 611.95
    ethyl orthosilicate 167.19
    tributyl phosphate 114.95
    diacetone alcohol 445.68
    N,N-dimethylaniline 339.98
    acrylonitrile 625.1
    aniline 449.39
    1,3-propanediol 210.39
    bromobenzene 663.98
    dibromomethane 905.57
    1,1,2,2-tetrachloroethane 1470.0
    2-methyl-cyclohexyl acetate 269.41
    tetrabutyl urea 136.91
    diisobutyl methanol 114.68
    2-phenylethanol 328.37
    styrene 308.35
    dioctyl adipate 173.85
    dimethyl sulfate 446.51
    ethyl butyrate 392.19
    methyl lactate 267.54
    butyl lactate 199.39
    diethyl carbonate 264.27
    propanediol butyl ether 241.59
    triethyl orthoformate 248.08
    p-tert-butyltoluene 129.91
    methyl 4-tert-butylbenzoate 276.81
    morpholine 865.81
    tert-butylamine 210.54
    n-dodecanol 46.87
    dimethoxymethane 558.73
    ethylene carbonate 443.74
    cyrene 312.96
    2-ethoxyethyl acetate 362.06
    2-ethylhexyl acetate 355.48
    1,2,4-trichlorobenzene 719.34
    4-methylpyridine 872.61
    dibutyl ether 193.63
    2,6-dimethyl-4-heptanol 114.68
    DEF 734.85
    dimethyl isosorbide 564.59
    tetrachloroethylene 847.63
    eugenol 260.57
    triacetin 323.92
    span 80 218.48
    1,4-butanediol 96.56
    1,1-dichloroethane 959.71
    2-methyl-1-pentanol 216.43
    methyl formate 424.94
    2-methyl-1-butanol 252.09
    n-decane 12.4
    butyronitrile 476.26
    3,7-dimethyl-1-octanol 141.82
    1-chlorooctane 97.48
    1-chlorotetradecane 26.29
    n-nonane 13.26
    undecane 7.93
    tert-butylcyclohexane 55.48
    cyclooctane 33.45
    cyclopentanol 279.29
    tetrahydropyran 720.97
    tert-amyl methyl ether 357.36
    2,5,8-trioxanonane 441.79
    1-hexene 262.28
    2-isopropoxyethanol 251.27
    2,2,2-trifluoroethanol 157.06
    methyl butyrate 553.14

    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