Benzoic acid, 4-butyl-, methyl ester

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  • Identifiers

    CAS number
    20651-69-8

    Molecular formula
    C12H16O2

    SMILES
    CCCCC1=CC=C(C=C1)C(=O)OC

    Safety labels

  • Odor profile

    Fragrance
    Green 65.43%
    Sweet 63.44%
    Floral 62.5%
    Herbal 61.35%
    Fruity 59.9%
    Balsamic 46.0%
    Fresh 42.03%
    Woody 41.48%
    Spicy 37.55%
    Fatty 37.0%

     

    Flavor
    Balsam 58.53%
    Herbal 49.72%
    Floral 44.01%
    Green 41.25%
    Woody 39.03%
    Spicy 37.84%
    Fruity 36.95%
    Fresh 36.52%
    Sweet 35.66%
    Oily 32.6%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.2

    pKa est.
    7.57 (neutral)

    Molecular weight
    192.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    269°C

    Flash point

    • 113.32 ˚C est.

  • Synonyms

    • 20651-69-8
    • Benzoic acid, 4-butyl-, methyl ester
    • Methyl p-butylbenzoate
    • EINECS 243-939-3
    • Benzoic acid, p-butyl-, methyl ester
    • DTXSID3066637
    • RefChem:565971
    • DTXCID8036360
    • Methyl 4-butylbenzoate
    • METHYL4-BUTYLBENZOATE
    • 4-Butylbenzoic acid, methyl ester
    • MFCD00277209
    • methyl 4-n-butylbenzoate
    • Benzoic acid, 4-butyl-,methyl ester
    • Methyl 4-butylbenzoate #
    • SCHEMBL1119470
    • SCHEMBL1792416
    • SCHEMBL6891175
    • SCHEMBL27462092
    • SCHEMBL27719508
    • SBB091467
    • AKOS006229551
    • TS-00260
    • 4-N-BUTYLBENZOIC ACID METHYL ESTER
    • DB-066275
    • CS-0361861
    • NS00026705
    • Q63395862
    • 20651-69-8

  • Applications

    Benzoic acid, 4-butyl-, methyl ester (CAS 20651-69-8) is used in perfumery as a fragrance ingredient and fixative, helping to impart and stabilize aromatic notes in formulations. It also serves as a solvent or carrier in cosmetics and personal care products, and may be used in household products such as cleaners and consumer fragrance formulations where a mild aromatic solvent is desired. In industrial manufacturing, it is employed as an intermediate in specialty organic synthesis and as a component in coatings, varnishes, and inks to dissolve and transport other fragrance or color additives. Additionally, it can function as a processing aid or plasticizer precursor in certain polymer formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4987.51
    methanol 5790.44
    isopropanol 2683.22
    water 0.12
    ethyl acetate 7616.05
    n-propanol 4259.95
    acetone 8641.65
    n-butanol 2983.87
    acetonitrile 6251.65
    DMF 12689.62
    toluene 1735.2
    isobutanol 2409.11
    1,4-dioxane 4310.8
    methyl acetate 5491.23
    THF 3799.68
    2-butanone 6352.54
    n-pentanol 1641.8
    sec-butanol 2652.09
    n-hexane 109.98
    ethylene glycol 473.33
    NMP 4709.45
    cyclohexane 115.46
    DMSO 7816.72
    n-butyl acetate 2622.95
    n-octanol 275.69
    chloroform 7108.47
    n-propyl acetate 2684.6
    acetic acid 2370.07
    dichloromethane 9515.56
    cyclohexanone 5092.08
    propylene glycol 773.94
    isopropyl acetate 3056.73
    DMAc 4906.93
    2-ethoxyethanol 3070.16
    isopentanol 2163.27
    n-heptane 23.37
    ethyl formate 2497.01
    1,2-dichloroethane 8865.42
    n-hexanol 1234.6
    2-methoxyethanol 6220.08
    isobutyl acetate 1280.9
    tetrachloromethane 565.83
    n-pentyl acetate 977.42
    transcutol 8583.02
    n-heptanol 339.25
    ethylbenzene 650.17
    MIBK 2006.63
    2-propoxyethanol 2621.7
    tert-butanol 3087.71
    MTBE 4267.62
    2-butoxyethanol 995.36
    propionic acid 2469.68
    o-xylene 733.86
    formic acid 752.4
    diethyl ether 5464.26
    m-xylene 868.66
    p-xylene 703.92
    chlorobenzene 2374.39
    dimethyl carbonate 1687.71
    n-octane 13.51
    formamide 2672.01
    cyclopentanone 5697.73
    2-pentanone 5278.4
    anisole 1865.91
    cyclopentyl methyl ether 2944.69
    gamma-butyrolactone 5895.33
    1-methoxy-2-propanol 4031.16
    pyridine 4825.82
    3-pentanone 3719.02
    furfural 3760.73
    n-dodecane 13.19
    diethylene glycol 1560.07
    diisopropyl ether 820.53
    tert-amyl alcohol 2601.95
    acetylacetone 4346.52
    n-hexadecane 16.64
    acetophenone 1447.19
    methyl propionate 5794.76
    isopentyl acetate 2017.07
    trichloroethylene 12722.07
    n-nonanol 261.77
    cyclohexanol 1575.93
    benzyl alcohol 1268.99
    2-ethylhexanol 561.7
    isooctanol 305.11
    dipropyl ether 750.37
    1,2-dichlorobenzene 1816.46
    ethyl lactate 693.11
    propylene carbonate 2464.61
    n-methylformamide 7019.52
    2-pentanol 1820.41
    n-pentane 80.02
    1-propoxy-2-propanol 1569.49
    1-methoxy-2-propyl acetate 2205.7
    2-(2-methoxypropoxy) propanol 868.82
    mesitylene 426.74
    ε-caprolactone 3809.27
    p-cymene 212.97
    epichlorohydrin 8273.37
    1,1,1-trichloroethane 4499.19
    2-aminoethanol 1597.51
    morpholine-4-carbaldehyde 4177.59
    sulfolane 5652.41
    2,2,4-trimethylpentane 64.96
    2-methyltetrahydrofuran 4050.95
    n-hexyl acetate 1198.13
    isooctane 54.3
    2-(2-butoxyethoxy)ethanol 1475.15
    sec-butyl acetate 1633.21
    tert-butyl acetate 2798.87
    decalin 92.91
    glycerin 873.38
    diglyme 2940.55
    acrylic acid 1840.64
    isopropyl myristate 344.76
    n-butyric acid 3475.64
    acetyl acetate 2249.08
    di(2-ethylhexyl) phthalate 289.2
    ethyl propionate 2314.45
    nitromethane 8057.35
    1,2-diethoxyethane 2602.73
    benzonitrile 1870.56
    trioctyl phosphate 205.62
    1-bromopropane 3500.51
    gamma-valerolactone 6249.39
    n-decanol 194.55
    triethyl phosphate 381.93
    4-methyl-2-pentanol 679.88
    propionitrile 4122.59
    vinylene carbonate 2268.33
    1,1,2-trichlorotrifluoroethane 3507.51
    DMS 1336.05
    cumene 343.37
    2-octanol 238.09
    2-hexanone 2294.52
    octyl acetate 456.41
    limonene 349.98
    1,2-dimethoxyethane 3967.84
    ethyl orthosilicate 375.58
    tributyl phosphate 330.35
    diacetone alcohol 2503.97
    N,N-dimethylaniline 809.36
    acrylonitrile 5613.3
    aniline 2396.33
    1,3-propanediol 2373.36
    bromobenzene 2559.52
    dibromomethane 5373.16
    1,1,2,2-tetrachloroethane 8616.57
    2-methyl-cyclohexyl acetate 707.65
    tetrabutyl urea 407.95
    diisobutyl methanol 283.55
    2-phenylethanol 960.41
    styrene 1063.95
    dioctyl adipate 507.37
    dimethyl sulfate 2159.14
    ethyl butyrate 1295.53
    methyl lactate 1281.46
    butyl lactate 696.32
    diethyl carbonate 778.28
    propanediol butyl ether 853.44
    triethyl orthoformate 655.52
    p-tert-butyltoluene 212.93
    methyl 4-tert-butylbenzoate 705.86
    morpholine 6718.07
    tert-butylamine 1579.42
    n-dodecanol 142.04
    dimethoxymethane 5716.19
    ethylene carbonate 1997.82
    cyrene 789.42
    2-ethoxyethyl acetate 1794.62
    2-ethylhexyl acetate 1403.42
    1,2,4-trichlorobenzene 2055.84
    4-methylpyridine 5427.72
    dibutyl ether 622.92
    2,6-dimethyl-4-heptanol 283.55
    DEF 6935.47
    dimethyl isosorbide 1409.01
    tetrachloroethylene 4365.13
    eugenol 765.11
    triacetin 932.05
    span 80 667.33
    1,4-butanediol 704.83
    1,1-dichloroethane 7282.42
    2-methyl-1-pentanol 1384.9
    methyl formate 3349.34
    2-methyl-1-butanol 2263.81
    n-decane 21.76
    butyronitrile 3401.03
    3,7-dimethyl-1-octanol 397.27
    1-chlorooctane 224.25
    1-chlorotetradecane 81.83
    n-nonane 19.48
    undecane 16.67
    tert-butylcyclohexane 93.68
    cyclooctane 31.19
    cyclopentanol 1418.45
    tetrahydropyran 4459.94
    tert-amyl methyl ether 2389.76
    2,5,8-trioxanonane 1546.62
    1-hexene 853.75
    2-isopropoxyethanol 1720.84
    2,2,2-trifluoroethanol 711.36
    methyl butyrate 3155.75

    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