Heptanoic acid, 4-methoxyphenyl ester

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  • Identifiers

    CAS number
    56052-15-4

    Molecular formula
    C14H20O3

    SMILES
    CCCCCCC(=O)OC1=CC=C(C=C1)OC

    Safety labels

  • Odor profile

    Fragrance
    Floral 58.7%
    Sweet 53.11%
    Herbal 47.09%
    Fruity 45.71%
    Balsamic 43.06%
    Animal 39.67%
    Spicy 36.89%
    Green 33.05%
    Phenolic 31.93%
    Aromatic 30.32%

     

    Flavor
    Herbal 39.12%
    Sweet 39.1%
    Woody 37.81%
    Waxy 36.1%
    Oily 34.32%
    Creamy 29.18%
    Fruity 27.63%
    Spicy 27.32%
    Warm 27.21%
    Balsam 27.2%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.1

    pKa est.
    8.83 (weak base)

    Molecular weight
    236.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    312°C

    Flash point

    • 144.07 ˚C est.

  • Synonyms

    • Heptanoic acid, 4-methoxyphenyl ester
    • 56052-15-4
    • DTXSID40342219
    • RefChem:347262
    • DTXCID60293299
    • OFVOGCINNCSTIO-UHFFFAOYSA-N
    • 4-Methoxyphenyl heptanoate
    • Heptanoic acid 4-methoxyphenyl ester
    • 4-Methoxyphenyl heptanoate #
    • 56052-15-4

  • Applications

    Chemical name: Heptanoic acid, 4-methoxyphenyl ester; CAS number: 56052-15-4 is primarily used in perfumery and cosmetics as a fragrance ingredient, delivering sweet, fruity notes typical of 4-methoxyphenyl esters; it may also be used as an aroma component in food-related formulations where permitted, subject to local regulations and formulation limits; in industrial manufacturing it often serves as a chemical intermediate for the synthesis of other esters and aroma compounds; in coatings and inks it can be employed as a fragrance additive to impart or enhance scent in the final product.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 806.27
    methanol 1160.7
    isopropanol 370.09
    water 0.08
    ethyl acetate 1773.74
    n-propanol 513.13
    acetone 2087.1
    n-butanol 433.48
    acetonitrile 1849.96
    DMF 1932.76
    toluene 487.73
    isobutanol 316.51
    1,4-dioxane 1391.44
    methyl acetate 1320.72
    THF 1507.12
    2-butanone 1389.33
    n-pentanol 324.13
    sec-butanol 365.05
    n-hexane 26.94
    ethylene glycol 112.98
    NMP 1220.11
    cyclohexane 53.81
    DMSO 3694.94
    n-butyl acetate 807.25
    n-octanol 80.78
    chloroform 3419.99
    n-propyl acetate 729.21
    acetic acid 1002.93
    dichloromethane 4302.29
    cyclohexanone 1510.77
    propylene glycol 176.35
    isopropyl acetate 766.87
    DMAc 1743.11
    2-ethoxyethanol 782.78
    isopentanol 393.64
    n-heptane 9.36
    ethyl formate 547.14
    1,2-dichloroethane 3355.5
    n-hexanol 246.23
    2-methoxyethanol 1164.02
    isobutyl acetate 412.82
    tetrachloromethane 249.3
    n-pentyl acetate 303.72
    transcutol 2880.7
    n-heptanol 78.71
    ethylbenzene 217.01
    MIBK 505.41
    2-propoxyethanol 621.32
    tert-butanol 595.18
    MTBE 780.02
    2-butoxyethanol 259.72
    propionic acid 573.87
    o-xylene 245.77
    formic acid 284.36
    diethyl ether 1068.04
    m-xylene 252.13
    p-xylene 262.65
    chlorobenzene 882.6
    dimethyl carbonate 475.37
    n-octane 5.14
    formamide 741.17
    cyclopentanone 1676.45
    2-pentanone 1058.82
    anisole 619.61
    cyclopentyl methyl ether 747.98
    gamma-butyrolactone 1762.01
    1-methoxy-2-propanol 737.07
    pyridine 1555.16
    3-pentanone 808.87
    furfural 1406.3
    n-dodecane 5.87
    diethylene glycol 492.27
    diisopropyl ether 179.33
    tert-amyl alcohol 481.57
    acetylacetone 1457.14
    n-hexadecane 7.23
    acetophenone 563.49
    methyl propionate 1059.27
    isopentyl acetate 638.22
    trichloroethylene 5040.67
    n-nonanol 78.15
    cyclohexanol 404.01
    benzyl alcohol 423.83
    2-ethylhexanol 155.09
    isooctanol 76.37
    dipropyl ether 230.1
    1,2-dichlorobenzene 806.15
    ethyl lactate 237.58
    propylene carbonate 845.07
    n-methylformamide 803.55
    2-pentanol 258.79
    n-pentane 17.24
    1-propoxy-2-propanol 404.93
    1-methoxy-2-propyl acetate 681.98
    2-(2-methoxypropoxy) propanol 388.38
    mesitylene 142.12
    ε-caprolactone 1153.15
    p-cymene 99.67
    epichlorohydrin 2758.15
    1,1,1-trichloroethane 1859.65
    2-aminoethanol 275.94
    morpholine-4-carbaldehyde 1193.79
    sulfolane 2029.23
    2,2,4-trimethylpentane 20.39
    2-methyltetrahydrofuran 1126.88
    n-hexyl acetate 398.94
    isooctane 14.54
    2-(2-butoxyethoxy)ethanol 536.45
    sec-butyl acetate 502.52
    tert-butyl acetate 745.32
    decalin 41.71
    glycerin 268.0
    diglyme 1150.45
    acrylic acid 506.2
    isopropyl myristate 136.07
    n-butyric acid 817.08
    acetyl acetate 962.68
    di(2-ethylhexyl) phthalate 141.52
    ethyl propionate 639.52
    nitromethane 2730.13
    1,2-diethoxyethane 851.63
    benzonitrile 606.59
    trioctyl phosphate 84.67
    1-bromopropane 1212.72
    gamma-valerolactone 1649.66
    n-decanol 57.16
    triethyl phosphate 206.98
    4-methyl-2-pentanol 143.67
    propionitrile 824.08
    vinylene carbonate 755.36
    1,1,2-trichlorotrifluoroethane 1402.1
    DMS 552.72
    cumene 127.18
    2-octanol 58.96
    2-hexanone 610.94
    octyl acetate 166.45
    limonene 148.84
    1,2-dimethoxyethane 1341.11
    ethyl orthosilicate 185.93
    tributyl phosphate 153.93
    diacetone alcohol 633.86
    N,N-dimethylaniline 318.67
    acrylonitrile 1136.59
    aniline 617.12
    1,3-propanediol 426.19
    bromobenzene 1075.38
    dibromomethane 2616.24
    1,1,2,2-tetrachloroethane 3851.31
    2-methyl-cyclohexyl acetate 316.1
    tetrabutyl urea 185.6
    diisobutyl methanol 92.26
    2-phenylethanol 330.05
    styrene 357.4
    dioctyl adipate 244.89
    dimethyl sulfate 764.48
    ethyl butyrate 463.6
    methyl lactate 332.67
    butyl lactate 239.38
    diethyl carbonate 356.18
    propanediol butyl ether 262.33
    triethyl orthoformate 274.36
    p-tert-butyltoluene 94.86
    methyl 4-tert-butylbenzoate 308.71
    morpholine 1763.48
    tert-butylamine 294.39
    n-dodecanol 44.61
    dimethoxymethane 1080.57
    ethylene carbonate 651.42
    cyrene 333.28
    2-ethoxyethyl acetate 615.24
    2-ethylhexyl acetate 474.88
    1,2,4-trichlorobenzene 924.6
    4-methylpyridine 1324.36
    dibutyl ether 214.7
    2,6-dimethyl-4-heptanol 92.26
    DEF 1197.87
    dimethyl isosorbide 657.38
    tetrachloroethylene 1856.52
    eugenol 314.79
    triacetin 475.36
    span 80 278.12
    1,4-butanediol 174.42
    1,1-dichloroethane 2280.95
    2-methyl-1-pentanol 333.23
    methyl formate 554.34
    2-methyl-1-butanol 376.73
    n-decane 9.38
    butyronitrile 728.6
    3,7-dimethyl-1-octanol 125.2
    1-chlorooctane 79.42
    1-chlorotetradecane 31.27
    n-nonane 8.46
    undecane 7.07
    tert-butylcyclohexane 33.69
    cyclooctane 12.54
    cyclopentanol 359.5
    tetrahydropyran 1200.63
    tert-amyl methyl ether 500.22
    2,5,8-trioxanonane 727.33
    1-hexene 188.68
    2-isopropoxyethanol 489.53
    2,2,2-trifluoroethanol 301.0
    methyl butyrate 901.81

    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