Benzoic acid, 4-methoxy-, pentyl ester

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  • Identifiers

    CAS number
    6938-46-1

    Molecular formula
    C13H18O3

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

  • Odor profile

    Fragrance
    Sweet 79.63%
    Floral 77.0%
    Herbal 61.52%
    Fruity 61.34%
    Balsamic 61.06%
    Anisic 46.93%
    Green 46.03%
    Spicy 40.59%
    Vanilla 34.24%
    Woody 33.05%

     

    Flavor
    Balsam 62.72%
    Fruity 47.58%
    Floral 40.62%
    Herbal 34.6%
    Green 34.47%
    Sweet 30.86%
    Amber 30.41%
    Balsamic 29.46%
    Woody 29.21%
    Musty 27.67%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.1

    pKa est.
    7.32 (neutral)

    Molecular weight
    222.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    313°C

    Flash point

    • 135.24 ˚C est.

  • Synonyms

    • Amyl anisate
    • Pentyl 4-methoxybenzoate
    • Anisic acid, pentyl ester
    • 6938-46-1
    • Benzoic acid, 4-methoxy-, pentyl ester
    • n-Amyl anisoate
    • Benzoic acid,4-methoxy-, pentyl ester
    • Pentyl 4-methoxybenzoate #
    • SCHEMBL1987834
    • DTXSID80989167
    • NSC53965
    • p-Methoxybenzoic acid, pentyl ester
    • NSC-53965
    • DS-010464

  • Applications

    Benzoic acid, 4-methoxy-, pentyl ester (CAS 6938-46-1) is primarily used as a fragrance ingredient in perfumery and cosmetics, contributing anisic notes and a balsamic character; it is also employed as a fragrance additive in household products such as air fresheners and cleaners to enhance and fix scent; it may be used as a flavor/aroma component in limited food-related applications; it serves as an intermediate in the synthesis of other anisyl esters for fragrance chemistry; and it can be incorporated into coatings and inks to impart scent or act as a fragrance carrier in industrial formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 696.3
    methanol 1004.26
    isopropanol 330.22
    water 0.12
    ethyl acetate 1792.93
    n-propanol 534.9
    acetone 1985.33
    n-butanol 511.44
    acetonitrile 1661.48
    DMF 2343.56
    toluene 854.96
    isobutanol 344.94
    1,4-dioxane 1280.6
    methyl acetate 1202.69
    THF 1444.72
    2-butanone 1398.26
    n-pentanol 363.33
    sec-butanol 392.59
    n-hexane 44.96
    ethylene glycol 116.56
    NMP 1836.25
    cyclohexane 101.52
    DMSO 3625.8
    n-butyl acetate 834.1
    n-octanol 85.72
    chloroform 4474.95
    n-propyl acetate 799.35
    acetic acid 1296.43
    dichloromethane 5574.76
    cyclohexanone 1861.03
    propylene glycol 163.14
    isopropyl acetate 781.76
    DMAc 1663.41
    2-ethoxyethanol 783.56
    isopentanol 454.1
    n-heptane 13.99
    ethyl formate 611.79
    1,2-dichloroethane 4443.38
    n-hexanol 273.51
    2-methoxyethanol 1266.04
    isobutyl acetate 397.86
    tetrachloromethane 332.32
    n-pentyl acetate 340.24
    transcutol 3861.21
    n-heptanol 95.35
    ethylbenzene 296.57
    MIBK 594.59
    2-propoxyethanol 631.81
    tert-butanol 517.8
    MTBE 730.87
    2-butoxyethanol 296.01
    propionic acid 696.18
    o-xylene 371.45
    formic acid 464.03
    diethyl ether 1305.49
    m-xylene 399.57
    p-xylene 339.49
    chlorobenzene 1426.16
    dimethyl carbonate 578.04
    n-octane 5.7
    formamide 1237.69
    cyclopentanone 1935.08
    2-pentanone 1219.75
    anisole 802.36
    cyclopentyl methyl ether 939.67
    gamma-butyrolactone 2137.56
    1-methoxy-2-propanol 811.24
    pyridine 2106.62
    3-pentanone 1019.98
    furfural 1890.61
    n-dodecane 5.39
    diethylene glycol 520.28
    diisopropyl ether 237.24
    tert-amyl alcohol 529.06
    acetylacetone 1568.6
    n-hexadecane 6.8
    acetophenone 756.1
    methyl propionate 1259.13
    isopentyl acetate 640.4
    trichloroethylene 7322.03
    n-nonanol 83.39
    cyclohexanol 541.18
    benzyl alcohol 565.36
    2-ethylhexanol 170.56
    isooctanol 90.57
    dipropyl ether 265.29
    1,2-dichlorobenzene 1205.17
    ethyl lactate 279.91
    propylene carbonate 987.03
    n-methylformamide 1228.98
    2-pentanol 324.08
    n-pentane 34.89
    1-propoxy-2-propanol 417.88
    1-methoxy-2-propyl acetate 736.97
    2-(2-methoxypropoxy) propanol 436.96
    mesitylene 205.61
    ε-caprolactone 1404.17
    p-cymene 123.2
    epichlorohydrin 3284.26
    1,1,1-trichloroethane 2260.22
    2-aminoethanol 307.18
    morpholine-4-carbaldehyde 1524.51
    sulfolane 2610.68
    2,2,4-trimethylpentane 30.7
    2-methyltetrahydrofuran 1130.72
    n-hexyl acetate 420.1
    isooctane 21.91
    2-(2-butoxyethoxy)ethanol 614.77
    sec-butyl acetate 513.26
    tert-butyl acetate 794.59
    decalin 55.16
    glycerin 297.43
    diglyme 1370.88
    acrylic acid 752.45
    isopropyl myristate 144.15
    n-butyric acid 965.43
    acetyl acetate 1061.11
    di(2-ethylhexyl) phthalate 151.54
    ethyl propionate 683.13
    nitromethane 3560.92
    1,2-diethoxyethane 1000.47
    benzonitrile 853.21
    trioctyl phosphate 93.13
    1-bromopropane 1494.18
    gamma-valerolactone 1984.41
    n-decanol 59.74
    triethyl phosphate 233.85
    4-methyl-2-pentanol 182.59
    propionitrile 921.44
    vinylene carbonate 970.72
    1,1,2-trichlorotrifluoroethane 1883.58
    DMS 616.08
    cumene 155.17
    2-octanol 64.54
    2-hexanone 715.83
    octyl acetate 179.8
    limonene 187.07
    1,2-dimethoxyethane 1210.2
    ethyl orthosilicate 219.82
    tributyl phosphate 167.47
    diacetone alcohol 705.1
    N,N-dimethylaniline 405.16
    acrylonitrile 1420.46
    aniline 979.02
    1,3-propanediol 487.41
    bromobenzene 1692.63
    dibromomethane 3233.18
    1,1,2,2-tetrachloroethane 5220.41
    2-methyl-cyclohexyl acetate 357.0
    tetrabutyl urea 206.74
    diisobutyl methanol 104.06
    2-phenylethanol 407.81
    styrene 507.47
    dioctyl adipate 260.73
    dimethyl sulfate 976.27
    ethyl butyrate 519.27
    methyl lactate 408.43
    butyl lactate 273.06
    diethyl carbonate 385.87
    propanediol butyl ether 298.66
    triethyl orthoformate 319.31
    p-tert-butyltoluene 112.96
    methyl 4-tert-butylbenzoate 358.15
    morpholine 1676.48
    tert-butylamine 315.13
    n-dodecanol 44.67
    dimethoxymethane 1301.6
    ethylene carbonate 791.4
    cyrene 402.53
    2-ethoxyethyl acetate 690.55
    2-ethylhexyl acetate 510.17
    1,2,4-trichlorobenzene 1418.07
    4-methylpyridine 1919.56
    dibutyl ether 225.41
    2,6-dimethyl-4-heptanol 104.06
    DEF 1613.7
    dimethyl isosorbide 748.02
    tetrachloroethylene 2721.73
    eugenol 362.01
    triacetin 512.23
    span 80 321.64
    1,4-butanediol 179.89
    1,1-dichloroethane 2782.58
    2-methyl-1-pentanol 384.05
    methyl formate 789.25
    2-methyl-1-butanol 452.21
    n-decane 9.03
    butyronitrile 831.89
    3,7-dimethyl-1-octanol 134.8
    1-chlorooctane 87.24
    1-chlorotetradecane 31.5
    n-nonane 8.08
    undecane 6.61
    tert-butylcyclohexane 42.31
    cyclooctane 25.92
    cyclopentanol 417.03
    tetrahydropyran 1294.23
    tert-amyl methyl ether 548.28
    2,5,8-trioxanonane 823.17
    1-hexene 248.57
    2-isopropoxyethanol 495.77
    2,2,2-trifluoroethanol 405.01
    methyl butyrate 913.16

    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