3-tert-Butyl-4-methoxy-5-nitrobenzaldehyde

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  • Identifiers

    CAS number
    99758-40-4

    Molecular formula
    C12H15NO4

    SMILES
    CC(C)(C)C1=C(C(=CC(=C1)C=O)[N+](=O)[O-])OC

  • Odor profile

    Fragrance
    Sweet 61.36%
    Floral 54.12%
    Dry 39.26%
    Herbal 38.2%
    Musk 38.17%
    Powdery 38.07%
    Woody 37.05%
    Fatty 32.0%
    Spicy 29.38%
    Fruity 28.97%

     

    Flavor
    Bitter 59.14%
    Herbal 24.04%
    Odorless 23.76%
    Woody 22.36%
    Broom 20.62%
    Heather 20.53%
    Genet 20.24%
    Parsley 20.05%
    Cedarleaf 19.65%
    Ethyl benzoate 19.48%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    8.06 (weak base)

    Molecular weight
    237.25 g/mol

    Flash point

    • 127.3 ˚C est.

  • Synonyms

    • 99758-40-4
    • 3-tert-Butyl-4-methoxy-5-nitrobenzaldehyde
    • SCHEMBL5361776
    • DTXSID90595531

  • Applications

    3-tert-Butyl-4-methoxy-5-nitrobenzaldehyde (CAS 99758-40-4) is primarily used as a synthetic intermediate in organic chemistry with relevance to fragrance and cosmetics, where its substituted benzaldehyde scaffold enables further functionalization to furnish aroma-related compounds; it also serves as a building block in pharmaceutical and agrochemical synthesis, providing a flexible framework for subsequent transformations. In materials and coatings, it acts as a specialty precursor for polymers, coatings, and inks, contributing to resin formation and dye/pigment precursors. In the polymers/plastics sector, it can be used to introduce aldehyde functionality and bulky hydrophobic groups into monomer or crosslinking formulations, and in research settings it may be employed as a starting material for polymerizable or crosslinkable systems.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 72.07
    methanol 98.25
    isopropanol 52.07
    water 0.67
    ethyl acetate 633.51
    n-propanol 62.44
    acetone 933.34
    n-butanol 57.7
    acetonitrile 749.52
    DMF 1330.58
    toluene 316.85
    isobutanol 50.25
    1,4-dioxane 442.86
    methyl acetate 874.13
    THF 1341.26
    2-butanone 696.46
    n-pentanol 37.38
    sec-butanol 62.36
    n-hexane 7.0
    ethylene glycol 48.06
    NMP 1945.05
    cyclohexane 19.0
    DMSO 965.87
    n-butyl acetate 274.92
    n-octanol 40.37
    chloroform 1195.93
    n-propyl acetate 269.28
    acetic acid 256.06
    dichloromethane 1721.27
    cyclohexanone 971.43
    propylene glycol 49.48
    isopropyl acetate 286.91
    DMAc 1073.91
    2-ethoxyethanol 114.86
    isopentanol 59.81
    n-heptane 8.23
    ethyl formate 458.49
    1,2-dichloroethane 1159.28
    n-hexanol 73.76
    2-methoxyethanol 266.19
    isobutyl acetate 129.62
    tetrachloromethane 125.15
    n-pentyl acetate 142.96
    transcutol 238.78
    n-heptanol 35.89
    ethylbenzene 125.56
    MIBK 239.7
    2-propoxyethanol 190.05
    tert-butanol 83.75
    MTBE 120.92
    2-butoxyethanol 91.26
    propionic acid 250.98
    o-xylene 184.94
    formic acid 151.65
    diethyl ether 143.6
    m-xylene 202.73
    p-xylene 167.18
    chlorobenzene 577.08
    dimethyl carbonate 455.96
    n-octane 4.07
    formamide 381.03
    cyclopentanone 1889.76
    2-pentanone 477.36
    anisole 295.06
    cyclopentyl methyl ether 433.0
    gamma-butyrolactone 2359.6
    1-methoxy-2-propanol 202.88
    pyridine 793.29
    3-pentanone 431.38
    furfural 1726.64
    n-dodecane 3.54
    diethylene glycol 174.34
    diisopropyl ether 46.15
    tert-amyl alcohol 84.7
    acetylacetone 918.58
    n-hexadecane 4.44
    acetophenone 413.85
    methyl propionate 656.84
    isopentyl acetate 215.23
    trichloroethylene 2636.6
    n-nonanol 36.55
    cyclohexanol 122.65
    benzyl alcohol 191.63
    2-ethylhexanol 61.31
    isooctanol 32.62
    dipropyl ether 76.14
    1,2-dichlorobenzene 568.0
    ethyl lactate 149.85
    propylene carbonate 1076.44
    n-methylformamide 685.62
    2-pentanol 47.34
    n-pentane 6.69
    1-propoxy-2-propanol 127.94
    1-methoxy-2-propyl acetate 314.17
    2-(2-methoxypropoxy) propanol 131.76
    mesitylene 102.99
    ε-caprolactone 790.32
    p-cymene 76.61
    epichlorohydrin 2173.69
    1,1,1-trichloroethane 935.15
    2-aminoethanol 56.29
    morpholine-4-carbaldehyde 997.06
    sulfolane 2391.53
    2,2,4-trimethylpentane 6.9
    2-methyltetrahydrofuran 702.24
    n-hexyl acetate 190.14
    isooctane 5.02
    2-(2-butoxyethoxy)ethanol 124.48
    sec-butyl acetate 155.57
    tert-butyl acetate 292.35
    decalin 16.3
    glycerin 97.33
    diglyme 292.47
    acrylic acid 327.84
    isopropyl myristate 68.39
    n-butyric acid 251.2
    acetyl acetate 497.51
    di(2-ethylhexyl) phthalate 84.76
    ethyl propionate 303.29
    nitromethane 1548.09
    1,2-diethoxyethane 109.8
    benzonitrile 446.89
    trioctyl phosphate 58.01
    1-bromopropane 307.11
    gamma-valerolactone 1547.0
    n-decanol 29.1
    triethyl phosphate 122.57
    4-methyl-2-pentanol 37.89
    propionitrile 342.11
    vinylene carbonate 911.81
    1,1,2-trichlorotrifluoroethane 766.53
    DMS 394.94
    cumene 74.8
    2-octanol 27.52
    2-hexanone 222.2
    octyl acetate 98.09
    limonene 102.81
    1,2-dimethoxyethane 306.71
    ethyl orthosilicate 89.63
    tributyl phosphate 79.13
    diacetone alcohol 306.38
    N,N-dimethylaniline 178.32
    acrylonitrile 725.12
    aniline 287.79
    1,3-propanediol 82.64
    bromobenzene 655.49
    dibromomethane 865.56
    1,1,2,2-tetrachloroethane 1331.44
    2-methyl-cyclohexyl acetate 178.51
    tetrabutyl urea 107.57
    diisobutyl methanol 37.94
    2-phenylethanol 200.51
    styrene 169.23
    dioctyl adipate 124.06
    dimethyl sulfate 918.17
    ethyl butyrate 198.43
    methyl lactate 290.22
    butyl lactate 107.98
    diethyl carbonate 161.98
    propanediol butyl ether 86.25
    triethyl orthoformate 103.69
    p-tert-butyltoluene 73.28
    methyl 4-tert-butylbenzoate 230.44
    morpholine 478.14
    tert-butylamine 43.27
    n-dodecanol 22.81
    dimethoxymethane 512.13
    ethylene carbonate 630.92
    cyrene 293.77
    2-ethoxyethyl acetate 239.52
    2-ethylhexyl acetate 173.75
    1,2,4-trichlorobenzene 657.95
    4-methylpyridine 833.42
    dibutyl ether 49.41
    2,6-dimethyl-4-heptanol 37.94
    DEF 518.99
    dimethyl isosorbide 390.45
    tetrachloroethylene 704.93
    eugenol 193.73
    triacetin 242.16
    span 80 99.53
    1,4-butanediol 34.34
    1,1-dichloroethane 864.89
    2-methyl-1-pentanol 45.01
    methyl formate 843.75
    2-methyl-1-butanol 57.65
    n-decane 5.73
    butyronitrile 261.58
    3,7-dimethyl-1-octanol 49.83
    1-chlorooctane 45.5
    1-chlorotetradecane 17.55
    n-nonane 5.3
    undecane 4.48
    tert-butylcyclohexane 12.63
    cyclooctane 7.49
    cyclopentanol 207.63
    tetrahydropyran 379.66
    tert-amyl methyl ether 117.99
    2,5,8-trioxanonane 195.6
    1-hexene 34.15
    2-isopropoxyethanol 82.27
    2,2,2-trifluoroethanol 220.99
    methyl butyrate 392.18

    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