4-Methylpentyl benzoate

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  • Identifiers

    CAS number
    5444-77-9

    Molecular formula
    C13H18O2

    SMILES
    CC(C)CCCOC(=O)C1=CC=CC=C1

  • Odor profile

    Fragrance
    Fruity 81.32%
    Balsamic 77.36%
    Sweet 75.4%
    Herbal 58.3%
    Floral 57.25%
    Green 46.8%
    Woody 34.71%
    Rose 30.95%
    Spicy 29.5%
    Oily 28.68%

     

    Flavor
    Green 59.56%
    Balsam 53.32%
    Herbal 50.18%
    Floral 45.13%
    Sweet 42.64%
    Woody 36.34%
    Fruity 36.15%
    Waxy 35.63%
    Musty 32.53%
    Fresh 31.74%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.6

    pKa est.
    7.31 (neutral)

    Molecular weight
    206.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    275°C

    Flash point

    • 124.51 ˚C est.

  • Synonyms

    • 4-methylpentyl benzoate
    • 5444-77-9
    • isohexyl benzoate
    • NSC19157
    • Benzoic acid, isohexyl ester
    • SCHEMBL14937504
    • DTXSID80280949
    • UUNAMHRNRUJYDO-UHFFFAOYSA-N
    • NSC-19157
    • Q63395319

  • Applications

    4-Methylpentyl benzoate (CAS 5444-77-9) is primarily used as a fragrance ingredient and odorant in perfumery; it is commonly incorporated in cosmetics and personal care products as a scented component; it is also used in household products such as air fresheners and detergents as a fragrance additive; in coatings and inks it may serve as a fragrance additive or fixative; and it can function as a solvent or carrier for fragrance formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3008.99
    methanol 3464.63
    isopropanol 1673.45
    water 0.12
    ethyl acetate 3559.52
    n-propanol 2325.71
    acetone 3591.51
    n-butanol 2259.74
    acetonitrile 3463.13
    DMF 4030.55
    toluene 1456.33
    isobutanol 1631.59
    1,4-dioxane 2511.69
    methyl acetate 2297.53
    THF 2703.2
    2-butanone 3262.09
    n-pentanol 1405.96
    sec-butanol 1626.35
    n-hexane 286.07
    ethylene glycol 202.9
    NMP 2038.62
    cyclohexane 307.37
    DMSO 2818.4
    n-butyl acetate 2224.27
    n-octanol 398.79
    chloroform 5479.71
    n-propyl acetate 1708.99
    acetic acid 1445.2
    dichloromethane 5405.67
    cyclohexanone 3333.79
    propylene glycol 406.29
    isopropyl acetate 1673.86
    DMAc 2469.86
    2-ethoxyethanol 1493.81
    isopentanol 1807.25
    n-heptane 65.97
    ethyl formate 1326.83
    1,2-dichloroethane 5081.55
    n-hexanol 1378.08
    2-methoxyethanol 2526.11
    isobutyl acetate 898.5
    tetrachloromethane 395.53
    n-pentyl acetate 822.74
    transcutol 5421.55
    n-heptanol 411.95
    ethylbenzene 669.93
    MIBK 1284.8
    2-propoxyethanol 1946.93
    tert-butanol 1586.22
    MTBE 2227.03
    2-butoxyethanol 831.41
    propionic acid 1169.83
    o-xylene 645.79
    formic acid 385.2
    diethyl ether 3177.0
    m-xylene 726.27
    p-xylene 746.5
    chlorobenzene 2020.55
    dimethyl carbonate 611.12
    n-octane 30.61
    formamide 891.55
    cyclopentanone 2860.94
    2-pentanone 2939.9
    anisole 1417.83
    cyclopentyl methyl ether 1840.82
    gamma-butyrolactone 2559.85
    1-methoxy-2-propanol 1908.24
    pyridine 3085.89
    3-pentanone 1804.6
    furfural 2165.48
    n-dodecane 23.48
    diethylene glycol 986.41
    diisopropyl ether 627.54
    tert-amyl alcohol 1508.63
    acetylacetone 2052.52
    n-hexadecane 28.45
    acetophenone 1132.16
    methyl propionate 2115.69
    isopentyl acetate 1689.66
    trichloroethylene 7169.05
    n-nonanol 342.17
    cyclohexanol 1483.11
    benzyl alcohol 1002.14
    2-ethylhexanol 711.44
    isooctanol 354.53
    dipropyl ether 855.73
    1,2-dichlorobenzene 1608.43
    ethyl lactate 484.06
    propylene carbonate 1443.64
    n-methylformamide 1909.3
    2-pentanol 1424.95
    n-pentane 186.74
    1-propoxy-2-propanol 1346.3
    1-methoxy-2-propyl acetate 1536.56
    2-(2-methoxypropoxy) propanol 770.79
    mesitylene 374.34
    ε-caprolactone 2496.77
    p-cymene 254.12
    epichlorohydrin 4297.83
    1,1,1-trichloroethane 3052.99
    2-aminoethanol 738.52
    morpholine-4-carbaldehyde 2092.03
    sulfolane 2362.27
    2,2,4-trimethylpentane 92.61
    2-methyltetrahydrofuran 2636.86
    n-hexyl acetate 1104.13
    isooctane 76.62
    2-(2-butoxyethoxy)ethanol 1289.65
    sec-butyl acetate 1089.85
    tert-butyl acetate 1451.47
    decalin 152.06
    glycerin 419.64
    diglyme 2292.6
    acrylic acid 878.47
    isopropyl myristate 329.2
    n-butyric acid 2167.78
    acetyl acetate 1275.78
    di(2-ethylhexyl) phthalate 277.76
    ethyl propionate 1402.57
    nitromethane 3026.55
    1,2-diethoxyethane 2127.08
    benzonitrile 1583.31
    trioctyl phosphate 191.33
    1-bromopropane 2916.44
    gamma-valerolactone 3097.81
    n-decanol 235.22
    triethyl phosphate 319.98
    4-methyl-2-pentanol 630.95
    propionitrile 2459.36
    vinylene carbonate 1330.44
    1,1,2-trichlorotrifluoroethane 2036.35
    DMS 868.69
    cumene 356.68
    2-octanol 291.91
    2-hexanone 1783.42
    octyl acetate 421.58
    limonene 418.2
    1,2-dimethoxyethane 2404.58
    ethyl orthosilicate 324.02
    tributyl phosphate 294.16
    diacetone alcohol 1304.5
    N,N-dimethylaniline 715.3
    acrylonitrile 2734.16
    aniline 1504.58
    1,3-propanediol 1201.79
    bromobenzene 2196.54
    dibromomethane 3729.06
    1,1,2,2-tetrachloroethane 6042.36
    2-methyl-cyclohexyl acetate 614.17
    tetrabutyl urea 367.32
    diisobutyl methanol 326.34
    2-phenylethanol 938.71
    styrene 1039.1
    dioctyl adipate 442.35
    dimethyl sulfate 735.12
    ethyl butyrate 1127.27
    methyl lactate 645.62
    butyl lactate 583.4
    diethyl carbonate 651.19
    propanediol butyl ether 739.97
    triethyl orthoformate 574.99
    p-tert-butyltoluene 238.31
    methyl 4-tert-butylbenzoate 562.24
    morpholine 3658.28
    tert-butylamine 1062.78
    n-dodecanol 167.61
    dimethoxymethane 2121.46
    ethylene carbonate 1168.43
    cyrene 527.99
    2-ethoxyethyl acetate 1208.15
    2-ethylhexyl acetate 1226.8
    1,2,4-trichlorobenzene 1700.29
    4-methylpyridine 3508.46
    dibutyl ether 792.23
    2,6-dimethyl-4-heptanol 326.34
    DEF 2921.77
    dimethyl isosorbide 1107.78
    tetrachloroethylene 2929.97
    eugenol 639.94
    triacetin 720.94
    span 80 592.32
    1,4-butanediol 441.31
    1,1-dichloroethane 4462.81
    2-methyl-1-pentanol 1339.76
    methyl formate 1073.87
    2-methyl-1-butanol 1790.12
    n-decane 42.84
    butyronitrile 2767.07
    3,7-dimethyl-1-octanol 525.04
    1-chlorooctane 344.5
    1-chlorotetradecane 102.51
    n-nonane 42.94
    undecane 30.42
    tert-butylcyclohexane 129.08
    cyclooctane 83.93
    cyclopentanol 1071.16
    tetrahydropyran 3580.5
    tert-amyl methyl ether 1467.32
    2,5,8-trioxanonane 1267.87
    1-hexene 1369.47
    2-isopropoxyethanol 1102.16
    2,2,2-trifluoroethanol 335.88
    methyl butyrate 1982.48

    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