(Isobutyl)quinoline

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  • Identifiers

    CAS number
    1333-58-0

    Molecular formula
    C13H15N

    SMILES
    CC(C)CC1=CC=NC2=CC=CC=C12

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 74.33%
    Earthy 65.89%
    Animal 60.05%
    Leathery 51.96%
    Herbal 48.63%
    Leafy 40.73%
    Woody 36.45%
    Vetiver 33.94%
    Metallic 33.08%
    Nutty 32.88%

     

    Flavor
    Green 43.57%
    Herbal 43.45%
    Pepper 27.45%
    Spice 25.98%
    Musty 25.64%
    Earthy 25.59%
    Woody 25.3%
    Green pepper 22.24%
    Syrup 21.91%
    Tomato leaf 21.57%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    5.65 (weak acid)

    Molecular weight
    185.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    298°C

    Flash point

    • 125.96 ˚C est.

  • Synonyms

    • 4-Isobutylquinoline
    • 4-(2-methylpropyl)quinoline
    • (Isobutyl)quinoline
    • 1333-58-0
    • Quinoline, (2-methylpropyl)-
    • 7661-51-0
    • Quinoline, 4-(2-methylpropyl)-
    • EINECS 215-598-0
    • Quinoline, 4-isobutyl-
    • isobutyl quinoline
    • 4-Isobutylquinoline #
    • SCHEMBL2494065
    • SCHEMBL20670651
    • DTXSID80892309
    • AKOS006272354
    • NS00012690
    • 215-598-0

  • Applications

    Isobutylquinoline (CAS 1333-58-0) is primarily used as an organic synthesis intermediate and fragrance-building block. In perfumery it may function as an odorant or aroma precursor, contributing quinoline-derived notes, and it can be evaluated for inclusion in cosmetics and personal care formulations as a fragrance ingredient. In industrial manufacturing it serves as a precursor for heterocyclic compounds, including quinoline-based dyes and pigments used in coatings and inks. It is also commonly used as an intermediate in the synthesis of pharmaceutical- and agrochemical-related compounds, where the quinoline core is a key scaffold. As a specialty chemical, it may be employed in research and development programs to access related alkylquinoline derivatives for various applications, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 491.47
    methanol 284.61
    isopropanol 352.12
    water 0.06
    ethyl acetate 1006.45
    n-propanol 490.24
    acetone 1894.23
    n-butanol 533.69
    acetonitrile 641.3
    DMF 2036.19
    toluene 864.32
    isobutanol 411.31
    1,4-dioxane 1729.64
    methyl acetate 883.99
    THF 3221.37
    2-butanone 1233.98
    n-pentanol 330.29
    sec-butanol 317.72
    n-hexane 153.88
    ethylene glycol 45.63
    NMP 1316.32
    cyclohexane 250.26
    DMSO 1058.45
    n-butyl acetate 1234.03
    n-octanol 201.62
    chloroform 2192.93
    n-propyl acetate 539.2
    acetic acid 362.94
    dichloromethane 2972.91
    cyclohexanone 2181.73
    propylene glycol 70.32
    isopropyl acetate 490.13
    DMAc 882.64
    2-ethoxyethanol 334.66
    isopentanol 427.99
    n-heptane 153.62
    ethyl formate 634.82
    1,2-dichloroethane 2401.35
    n-hexanol 781.8
    2-methoxyethanol 697.01
    isobutyl acetate 396.48
    tetrachloromethane 266.76
    n-pentyl acetate 421.82
    transcutol 1184.38
    n-heptanol 214.51
    ethylbenzene 302.28
    MIBK 520.18
    2-propoxyethanol 836.97
    tert-butanol 375.06
    MTBE 649.14
    2-butoxyethanol 318.5
    propionic acid 350.96
    o-xylene 327.44
    formic acid 45.38
    diethyl ether 1065.59
    m-xylene 448.53
    p-xylene 368.55
    chlorobenzene 895.15
    dimethyl carbonate 329.76
    n-octane 52.71
    formamide 107.82
    cyclopentanone 2517.8
    2-pentanone 1187.91
    anisole 441.9
    cyclopentyl methyl ether 1424.16
    gamma-butyrolactone 2160.21
    1-methoxy-2-propanol 485.61
    pyridine 1617.71
    3-pentanone 871.48
    furfural 1131.64
    n-dodecane 35.74
    diethylene glycol 320.28
    diisopropyl ether 230.64
    tert-amyl alcohol 306.19
    acetylacetone 968.4
    n-hexadecane 43.05
    acetophenone 371.12
    methyl propionate 847.24
    isopentyl acetate 877.58
    trichloroethylene 3290.68
    n-nonanol 175.19
    cyclohexanol 582.66
    benzyl alcohol 311.49
    2-ethylhexanol 429.52
    isooctanol 159.42
    dipropyl ether 694.01
    1,2-dichlorobenzene 553.08
    ethyl lactate 139.57
    propylene carbonate 954.78
    n-methylformamide 560.38
    2-pentanol 298.16
    n-pentane 122.27
    1-propoxy-2-propanol 509.92
    1-methoxy-2-propyl acetate 634.47
    2-(2-methoxypropoxy) propanol 232.19
    mesitylene 210.63
    ε-caprolactone 1391.96
    p-cymene 207.27
    epichlorohydrin 2508.51
    1,1,1-trichloroethane 1300.72
    2-aminoethanol 113.32
    morpholine-4-carbaldehyde 1208.67
    sulfolane 1562.17
    2,2,4-trimethylpentane 50.64
    2-methyltetrahydrofuran 2006.64
    n-hexyl acetate 573.19
    isooctane 37.42
    2-(2-butoxyethoxy)ethanol 371.59
    sec-butyl acetate 309.49
    tert-butyl acetate 456.65
    decalin 94.44
    glycerin 88.62
    diglyme 803.2
    acrylic acid 265.21
    isopropyl myristate 192.19
    n-butyric acid 631.78
    acetyl acetate 438.13
    di(2-ethylhexyl) phthalate 147.63
    ethyl propionate 428.07
    nitromethane 821.22
    1,2-diethoxyethane 792.02
    benzonitrile 514.34
    trioctyl phosphate 122.56
    1-bromopropane 1300.71
    gamma-valerolactone 2217.93
    n-decanol 141.46
    triethyl phosphate 164.12
    4-methyl-2-pentanol 170.02
    propionitrile 558.98
    vinylene carbonate 759.22
    1,1,2-trichlorotrifluoroethane 606.11
    DMS 386.42
    cumene 177.84
    2-octanol 138.85
    2-hexanone 664.25
    octyl acetate 259.0
    limonene 364.48
    1,2-dimethoxyethane 1000.34
    ethyl orthosilicate 169.92
    tributyl phosphate 156.9
    diacetone alcohol 393.01
    N,N-dimethylaniline 269.99
    acrylonitrile 632.46
    aniline 593.27
    1,3-propanediol 257.22
    bromobenzene 1018.92
    dibromomethane 1899.02
    1,1,2,2-tetrachloroethane 2020.88
    2-methyl-cyclohexyl acetate 366.58
    tetrabutyl urea 214.26
    diisobutyl methanol 182.67
    2-phenylethanol 414.97
    styrene 391.48
    dioctyl adipate 241.91
    dimethyl sulfate 386.04
    ethyl butyrate 555.95
    methyl lactate 171.76
    butyl lactate 215.31
    diethyl carbonate 298.23
    propanediol butyl ether 217.73
    triethyl orthoformate 296.91
    p-tert-butyltoluene 186.01
    methyl 4-tert-butylbenzoate 255.46
    morpholine 1813.92
    tert-butylamine 265.76
    n-dodecanol 115.46
    dimethoxymethane 1284.91
    ethylene carbonate 722.53
    cyrene 251.42
    2-ethoxyethyl acetate 527.17
    2-ethylhexyl acetate 716.67
    1,2,4-trichlorobenzene 610.25
    4-methylpyridine 1510.91
    dibutyl ether 438.88
    2,6-dimethyl-4-heptanol 182.67
    DEF 1122.75
    dimethyl isosorbide 537.67
    tetrachloroethylene 1222.48
    eugenol 233.48
    triacetin 288.56
    span 80 226.11
    1,4-butanediol 97.65
    1,1-dichloroethane 1750.75
    2-methyl-1-pentanol 312.54
    methyl formate 556.77
    2-methyl-1-butanol 399.91
    n-decane 62.27
    butyronitrile 696.14
    3,7-dimethyl-1-octanol 197.31
    1-chlorooctane 263.59
    1-chlorotetradecane 95.24
    n-nonane 65.98
    undecane 46.69
    tert-butylcyclohexane 77.4
    cyclooctane 87.21
    cyclopentanol 625.33
    tetrahydropyran 2220.38
    tert-amyl methyl ether 429.16
    2,5,8-trioxanonane 433.9
    1-hexene 525.1
    2-isopropoxyethanol 266.7
    2,2,2-trifluoroethanol 94.91
    methyl butyrate 657.21

    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