4-Neopentylpyrimidine

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  • Identifiers

    CAS number
    28918-80-1

    Molecular formula
    C9H14N2

    SMILES
    CC(C)(C)CC1=NC=NC=C1

    Safety labels

  • Odor profile

    Fragrance
    Green 76.08%
    Earthy 50.23%
    Woody 46.72%
    Animal 42.24%
    Leathery 36.99%
    Leafy 35.79%
    Nutty 35.38%
    Vetiver 34.53%
    Herbal 31.41%
    Vegetable 29.88%

     

    Flavor
    Green 72.07%
    Earthy 42.56%
    Pepper 31.79%
    Musty 30.21%
    Herbal 29.13%
    Earth 28.74%
    Vegetable 28.62%
    Nutty 26.09%
    Leaf 25.98%
    Pea 25.48%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    5.54 (weak acid)

    Molecular weight
    150.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    228°C

    Flash point

    • 92.36 ˚C est.

  • Synonyms

    • 4-Neopentylpyrimidine
    • 28918-80-1
    • SCHEMBL803111
    • PYRIMIDINE, 4-NEOPENTYL-
    • 4-(2,2-dimethyl-propyl)-pyrimidine
    • DB-289479
    • 28918-80-1

  • Applications

    4-Neopentylpyrimidine is primarily used as an organic synthesis intermediate and as a building block for producing substituted pyrimidine derivatives. In pharmaceutical development it is commonly evaluated as a scaffold for medicinal chemistry programs and as a precursor to compounds with potential biological activity. In agrochemical research it is used as a starting material to prepare pyrimidine-based intermediates for further derivatization. It also serves as a general research reagent in academic and industrial laboratories for exploring reaction scope and diversifying heterocyclic libraries; in materials chemistry it may function as a precursor to functionalized pyrimidine derivatives used in specialty polymers or coatings. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 22.25
    methanol 28.87
    isopropanol 24.27
    water 1.14
    ethyl acetate 44.12
    n-propanol 31.48
    acetone 46.79
    n-butanol 30.92
    acetonitrile 27.44
    DMF 79.13
    toluene 39.02
    isobutanol 33.53
    1,4-dioxane 54.58
    methyl acetate 54.63
    THF 123.05
    2-butanone 56.47
    n-pentanol 21.29
    sec-butanol 34.43
    n-hexane 15.07
    ethylene glycol 21.11
    NMP 213.79
    cyclohexane 20.9
    DMSO 61.97
    n-butyl acetate 93.13
    n-octanol 50.16
    chloroform 200.11
    n-propyl acetate 38.23
    acetic acid 78.06
    dichloromethane 118.4
    cyclohexanone 127.64
    propylene glycol 42.59
    isopropyl acetate 38.82
    DMAc 128.09
    2-ethoxyethanol 26.61
    isopentanol 32.09
    n-heptane 26.7
    ethyl formate 33.94
    1,2-dichloroethane 66.73
    n-hexanol 87.02
    2-methoxyethanol 46.62
    isobutyl acetate 42.21
    tetrachloromethane 42.03
    n-pentyl acetate 49.18
    transcutol 129.03
    n-heptanol 49.07
    ethylbenzene 28.72
    MIBK 40.57
    2-propoxyethanol 97.96
    tert-butanol 51.13
    MTBE 46.95
    2-butoxyethanol 59.22
    propionic acid 77.64
    o-xylene 45.04
    formic acid 24.57
    diethyl ether 23.08
    m-xylene 45.72
    p-xylene 46.07
    chlorobenzene 75.35
    dimethyl carbonate 43.81
    n-octane 9.98
    formamide 16.88
    cyclopentanone 159.69
    2-pentanone 42.87
    anisole 48.83
    cyclopentyl methyl ether 83.44
    gamma-butyrolactone 187.82
    1-methoxy-2-propanol 55.06
    pyridine 64.9
    3-pentanone 51.39
    furfural 155.97
    n-dodecane 9.92
    diethylene glycol 69.89
    diisopropyl ether 18.35
    tert-amyl alcohol 58.61
    acetylacetone 58.94
    n-hexadecane 10.75
    acetophenone 66.68
    methyl propionate 60.63
    isopentyl acetate 98.24
    trichloroethylene 186.91
    n-nonanol 45.14
    cyclohexanol 64.28
    benzyl alcohol 40.38
    2-ethylhexanol 77.14
    isooctanol 42.12
    dipropyl ether 58.11
    1,2-dichlorobenzene 97.31
    ethyl lactate 50.14
    propylene carbonate 150.69
    n-methylformamide 34.8
    2-pentanol 27.59
    n-pentane 11.62
    1-propoxy-2-propanol 102.68
    1-methoxy-2-propyl acetate 115.55
    2-(2-methoxypropoxy) propanol 114.86
    mesitylene 37.7
    ε-caprolactone 118.35
    p-cymene 59.23
    epichlorohydrin 114.57
    1,1,1-trichloroethane 125.77
    2-aminoethanol 31.0
    morpholine-4-carbaldehyde 130.25
    sulfolane 285.76
    2,2,4-trimethylpentane 16.92
    2-methyltetrahydrofuran 94.63
    n-hexyl acetate 89.39
    isooctane 11.61
    2-(2-butoxyethoxy)ethanol 94.43
    sec-butyl acetate 34.3
    tert-butyl acetate 63.59
    decalin 18.64
    glycerin 61.37
    diglyme 115.91
    acrylic acid 83.11
    isopropyl myristate 50.17
    n-butyric acid 78.8
    acetyl acetate 51.9
    di(2-ethylhexyl) phthalate 70.2
    ethyl propionate 44.77
    nitromethane 75.54
    1,2-diethoxyethane 37.95
    benzonitrile 63.43
    trioctyl phosphate 54.09
    1-bromopropane 49.35
    gamma-valerolactone 145.75
    n-decanol 39.19
    triethyl phosphate 61.72
    4-methyl-2-pentanol 26.8
    propionitrile 40.72
    vinylene carbonate 120.17
    1,1,2-trichlorotrifluoroethane 162.37
    DMS 92.73
    cumene 33.97
    2-octanol 33.85
    2-hexanone 39.52
    octyl acetate 64.43
    limonene 84.05
    1,2-dimethoxyethane 44.19
    ethyl orthosilicate 56.01
    tributyl phosphate 62.87
    diacetone alcohol 74.06
    N,N-dimethylaniline 51.54
    acrylonitrile 51.46
    aniline 52.73
    1,3-propanediol 28.82
    bromobenzene 77.62
    dibromomethane 87.36
    1,1,2,2-tetrachloroethane 183.36
    2-methyl-cyclohexyl acetate 107.55
    tetrabutyl urea 77.3
    diisobutyl methanol 51.36
    2-phenylethanol 79.38
    styrene 28.34
    dioctyl adipate 80.56
    dimethyl sulfate 92.59
    ethyl butyrate 66.12
    methyl lactate 69.41
    butyl lactate 75.18
    diethyl carbonate 60.21
    propanediol butyl ether 79.94
    triethyl orthoformate 62.1
    p-tert-butyltoluene 62.7
    methyl 4-tert-butylbenzoate 115.08
    morpholine 62.04
    tert-butylamine 40.57
    n-dodecanol 34.99
    dimethoxymethane 47.29
    ethylene carbonate 94.06
    cyrene 118.84
    2-ethoxyethyl acetate 56.42
    2-ethylhexyl acetate 89.61
    1,2,4-trichlorobenzene 131.99
    4-methylpyridine 69.77
    dibutyl ether 40.24
    2,6-dimethyl-4-heptanol 51.36
    DEF 54.16
    dimethyl isosorbide 200.51
    tetrachloroethylene 112.39
    eugenol 104.75
    triacetin 111.17
    span 80 123.27
    1,4-butanediol 15.72
    1,1-dichloroethane 80.45
    2-methyl-1-pentanol 27.59
    methyl formate 38.21
    2-methyl-1-butanol 36.24
    n-decane 13.59
    butyronitrile 34.13
    3,7-dimethyl-1-octanol 60.96
    1-chlorooctane 43.56
    1-chlorotetradecane 23.95
    n-nonane 13.2
    undecane 11.25
    tert-butylcyclohexane 21.77
    cyclooctane 11.78
    cyclopentanol 74.29
    tetrahydropyran 64.76
    tert-amyl methyl ether 55.62
    2,5,8-trioxanonane 117.25
    1-hexene 26.64
    2-isopropoxyethanol 26.83
    2,2,2-trifluoroethanol 45.27
    methyl butyrate 52.38

    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