4-Tert-butylpyrimidine

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  • Identifiers

    CAS number
    3438-47-9

    Molecular formula
    C8H12N2

    SMILES
    CC(C)(C)C1=NC=NC=C1

    Safety labels

  • Odor profile

    Fragrance
    Green 86.38%
    Earthy 58.54%
    Woody 47.29%
    Leafy 44.6%
    Nutty 43.6%
    Vegetable 39.91%
    Herbal 34.73%
    Animal 33.2%
    Leathery 31.69%
    Vetiver 31.21%

     

    Flavor
    Green 70.5%
    Earthy 46.0%
    Pepper 36.13%
    Musty 35.39%
    Herbal 35.3%
    Earth 34.06%
    Pea 27.49%
    Vegetable 27.29%
    Nutty 25.8%
    Raw 24.53%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    5.37 (weak acid)

    Molecular weight
    136.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    188°C

    Flash point

    • 83.59 ˚C est.

  • Synonyms

    • 4-tert-butylpyrimidine
    • 3438-47-9
    • 4-(Tert-butyl)pyrimidine
    • 4-tert-butyl-pyrimidine
    • SCHEMBL179269
    • SCHEMBL1521972
    • SCHEMBL1654012
    • SCHEMBL17103241
    • 4-(1,1-Dimethylethyl)pyrimidine
    • DTXSID601303863
    • AKOS006372489
    • Pyrimidine,4-(1,1-dimethylethyl)-(9ci)
    • CS-0272614
    • EN300-1196602
    • 3438-47-9

  • Applications

    4-Tert-butylpyrimidine (CAS number: 3438-47-9) is commonly used as an intermediate in the synthesis of pyrimidine-based heterocycles for pharmaceutical research and development; it also serves as a building block and precursor in agrochemical research for the preparation of pyrimidine actives used in crop protection; it functions as a versatile building block in organic synthesis to access substituted pyrimidines for medicinal chemistry; and it may be used as a precursor for pyrimidine-containing materials and catalytic ligands in materials science and catalysis applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 85.55
    methanol 122.77
    isopropanol 54.36
    water 1.87
    ethyl acetate 79.8
    n-propanol 74.92
    acetone 64.63
    n-butanol 74.44
    acetonitrile 56.75
    DMF 132.31
    toluene 70.91
    isobutanol 61.47
    1,4-dioxane 129.18
    methyl acetate 87.11
    THF 184.16
    2-butanone 86.66
    n-pentanol 51.27
    sec-butanol 61.06
    n-hexane 18.89
    ethylene glycol 34.36
    NMP 194.97
    cyclohexane 23.18
    DMSO 76.42
    n-butyl acetate 130.79
    n-octanol 55.72
    chloroform 322.25
    n-propyl acetate 53.06
    acetic acid 98.27
    dichloromethane 219.2
    cyclohexanone 134.53
    propylene glycol 41.57
    isopropyl acetate 54.14
    DMAc 155.1
    2-ethoxyethanol 63.86
    isopentanol 66.53
    n-heptane 27.06
    ethyl formate 67.1
    1,2-dichloroethane 119.71
    n-hexanol 144.71
    2-methoxyethanol 109.37
    isobutyl acetate 47.93
    tetrachloromethane 76.7
    n-pentyl acetate 64.72
    transcutol 196.39
    n-heptanol 66.85
    ethylbenzene 41.87
    MIBK 52.37
    2-propoxyethanol 160.97
    tert-butanol 79.72
    MTBE 82.1
    2-butoxyethanol 93.25
    propionic acid 83.75
    o-xylene 59.88
    formic acid 55.22
    diethyl ether 73.66
    m-xylene 58.86
    p-xylene 60.22
    chlorobenzene 104.39
    dimethyl carbonate 44.08
    n-octane 10.07
    formamide 44.59
    cyclopentanone 149.57
    2-pentanone 70.56
    anisole 72.33
    cyclopentyl methyl ether 104.43
    gamma-butyrolactone 174.3
    1-methoxy-2-propanol 85.49
    pyridine 117.3
    3-pentanone 70.47
    furfural 179.12
    n-dodecane 7.63
    diethylene glycol 105.45
    diisopropyl ether 31.58
    tert-amyl alcohol 83.87
    acetylacetone 68.0
    n-hexadecane 8.5
    acetophenone 72.44
    methyl propionate 77.65
    isopentyl acetate 115.03
    trichloroethylene 251.16
    n-nonanol 49.32
    cyclohexanol 74.66
    benzyl alcohol 58.9
    2-ethylhexanol 90.77
    isooctanol 49.91
    dipropyl ether 81.83
    1,2-dichlorobenzene 109.04
    ethyl lactate 43.13
    propylene carbonate 137.97
    n-methylformamide 67.24
    2-pentanol 51.29
    n-pentane 17.66
    1-propoxy-2-propanol 121.32
    1-methoxy-2-propyl acetate 114.82
    2-(2-methoxypropoxy) propanol 85.68
    mesitylene 42.7
    ε-caprolactone 130.39
    p-cymene 52.78
    epichlorohydrin 156.88
    1,1,1-trichloroethane 166.01
    2-aminoethanol 57.78
    morpholine-4-carbaldehyde 164.57
    sulfolane 183.01
    2,2,4-trimethylpentane 15.94
    2-methyltetrahydrofuran 146.91
    n-hexyl acetate 88.0
    isooctane 10.57
    2-(2-butoxyethoxy)ethanol 102.1
    sec-butyl acetate 44.65
    tert-butyl acetate 72.11
    decalin 17.24
    glycerin 57.32
    diglyme 154.81
    acrylic acid 80.57
    isopropyl myristate 39.8
    n-butyric acid 101.77
    acetyl acetate 61.46
    di(2-ethylhexyl) phthalate 51.31
    ethyl propionate 51.55
    nitromethane 98.64
    1,2-diethoxyethane 83.77
    benzonitrile 83.48
    trioctyl phosphate 38.91
    1-bromopropane 98.4
    gamma-valerolactone 173.34
    n-decanol 38.05
    triethyl phosphate 50.43
    4-methyl-2-pentanol 40.49
    propionitrile 70.85
    vinylene carbonate 127.79
    1,1,2-trichlorotrifluoroethane 153.83
    DMS 75.5
    cumene 36.4
    2-octanol 40.15
    2-hexanone 58.36
    octyl acetate 52.54
    limonene 71.65
    1,2-dimethoxyethane 93.81
    ethyl orthosilicate 52.79
    tributyl phosphate 45.58
    diacetone alcohol 76.47
    N,N-dimethylaniline 61.22
    acrylonitrile 76.54
    aniline 79.51
    1,3-propanediol 64.14
    bromobenzene 111.53
    dibromomethane 169.6
    1,1,2,2-tetrachloroethane 213.28
    2-methyl-cyclohexyl acetate 81.76
    tetrabutyl urea 54.58
    diisobutyl methanol 48.84
    2-phenylethanol 96.37
    styrene 47.45
    dioctyl adipate 52.16
    dimethyl sulfate 72.48
    ethyl butyrate 79.25
    methyl lactate 54.81
    butyl lactate 63.75
    diethyl carbonate 60.86
    propanediol butyl ether 75.84
    triethyl orthoformate 68.45
    p-tert-butyltoluene 54.27
    methyl 4-tert-butylbenzoate 87.51
    morpholine 134.17
    tert-butylamine 62.85
    n-dodecanol 30.58
    dimethoxymethane 78.06
    ethylene carbonate 101.04
    cyrene 83.0
    2-ethoxyethyl acetate 80.35
    2-ethylhexyl acetate 104.86
    1,2,4-trichlorobenzene 130.77
    4-methylpyridine 124.0
    dibutyl ether 51.91
    2,6-dimethyl-4-heptanol 48.84
    DEF 92.18
    dimethyl isosorbide 138.48
    tetrachloroethylene 152.24
    eugenol 86.55
    triacetin 77.73
    span 80 77.44
    1,4-butanediol 31.4
    1,1-dichloroethane 135.08
    2-methyl-1-pentanol 54.03
    methyl formate 63.52
    2-methyl-1-butanol 68.11
    n-decane 12.46
    butyronitrile 72.22
    3,7-dimethyl-1-octanol 56.84
    1-chlorooctane 44.77
    1-chlorotetradecane 19.28
    n-nonane 12.16
    undecane 9.47
    tert-butylcyclohexane 18.87
    cyclooctane 11.46
    cyclopentanol 78.45
    tetrahydropyran 120.79
    tert-amyl methyl ether 78.59
    2,5,8-trioxanonane 114.85
    1-hexene 45.51
    2-isopropoxyethanol 53.05
    2,2,2-trifluoroethanol 53.03
    methyl butyrate 64.08

    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