Methyl 3-(p-tolyl)propanoate

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  • Identifiers

    CAS number
    56955-36-3

    Molecular formula
    C11H14O2

    SMILES
    CC1=CC=C(C=C1)CCC(=O)OC

  • Odor profile

    Fragrance
    Fruity 93.3%
    Floral 87.05%
    Sweet 84.82%
    Honey 53.26%
    Rose 50.59%
    Balsamic 49.33%
    Green 43.32%
    Cherry 43.26%
    Tropical 39.19%
    Powdery 39.17%

     

    Flavor
    Fruity 73.0%
    Floral 71.2%
    Sweet 58.23%
    Balsam 57.65%
    Rose 48.43%
    Honey 42.91%
    Jasmin 38.1%
    Raspberry 33.46%
    Berry 33.19%
    Jasmine 32.72%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    7.85 (neutral)

    Molecular weight
    178.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    248°C

    Flash point

    • 108.17 ˚C est.

  • Synonyms

    • 56955-36-3
    • Methyl 3-(p-tolyl)propanoate
    • Methyl 3-(4-methylphenyl)propanoate
    • 4-Methyl-benzenepropanoic acid methyl ester
    • methyl 3-(4-methylphenyl)propionate
    • Benzenepropanoic acid, 4-methyl-, methyl ester
    • MFCD16663245
    • methyl3-(4-methylphenyl)propanoate
    • Methyl3-(p-tolyl)propanoate
    • SCHEMBL2569441
    • CHEMBL2252080
    • ZYODXRYBYZMUNL-UHFFFAOYSA-N
    • 3-p-tolyl-propionic acid methyl ester
    • AKOS009098717
    • BS-29230
    • DB-417069
    • CS-0153062
    • D87477

  • Applications

    Methyl 3-(p-tolyl)propanoate (CAS 56955-36-3) is an aryl-propyl ester primarily used as an intermediate and fragrance-related ingredient. In perfumery and cosmetics, it is evaluated as an odorant and can serve as a building block for the synthesis of aromatic esters used in fragrance formulations and personal-care products. In industrial manufacturing, it is commonly used as a chemical intermediate for the preparation of specialty aromatic esters and related aryl compounds. It is also considered as an intermediate in pharmaceutical and agrochemical research, participating in multi-step organic syntheses of more complex molecules. Additionally, within polymer and materials chemistry, it may be used as a precursor for the synthesis of specialty polymers or ester-containing materials, depending on formulation needs and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 733.68
    methanol 806.78
    isopropanol 468.61
    water 1.7
    ethyl acetate 952.11
    n-propanol 444.87
    acetone 319.03
    n-butanol 316.02
    acetonitrile 653.72
    DMF 492.66
    toluene 169.37
    isobutanol 243.12
    1,4-dioxane 1598.87
    methyl acetate 732.57
    THF 488.72
    2-butanone 437.92
    n-pentanol 248.45
    sec-butanol 314.19
    n-hexane 4.72
    ethylene glycol 153.9
    NMP 161.02
    cyclohexane 7.83
    DMSO 370.02
    n-butyl acetate 232.87
    n-octanol 50.8
    chloroform 1165.38
    n-propyl acetate 291.42
    acetic acid 445.22
    dichloromethane 1054.11
    cyclohexanone 323.11
    propylene glycol 236.56
    isopropyl acetate 331.71
    DMAc 569.44
    2-ethoxyethanol 690.95
    isopentanol 245.06
    n-heptane 3.98
    ethyl formate 329.85
    1,2-dichloroethane 604.69
    n-hexanol 165.77
    2-methoxyethanol 995.28
    isobutyl acetate 157.73
    tetrachloromethane 71.86
    n-pentyl acetate 90.94
    transcutol 1458.63
    n-heptanol 59.48
    ethylbenzene 95.8
    MIBK 165.35
    2-propoxyethanol 438.23
    tert-butanol 585.07
    MTBE 367.31
    2-butoxyethanol 181.32
    propionic acid 358.18
    o-xylene 105.51
    formic acid 241.14
    diethyl ether 472.3
    m-xylene 94.6
    p-xylene 110.5
    chlorobenzene 209.27
    dimethyl carbonate 176.74
    n-octane 2.81
    formamide 515.07
    cyclopentanone 270.23
    2-pentanone 282.75
    anisole 335.95
    cyclopentyl methyl ether 180.29
    gamma-butyrolactone 422.29
    1-methoxy-2-propanol 594.05
    pyridine 636.25
    3-pentanone 230.43
    furfural 490.94
    n-dodecane 3.2
    diethylene glycol 368.76
    diisopropyl ether 66.32
    tert-amyl alcohol 350.97
    acetylacetone 374.48
    n-hexadecane 3.62
    acetophenone 238.05
    methyl propionate 468.54
    isopentyl acetate 205.89
    trichloroethylene 1096.29
    n-nonanol 49.65
    cyclohexanol 168.97
    benzyl alcohol 261.02
    2-ethylhexanol 83.97
    isooctanol 51.22
    dipropyl ether 98.11
    1,2-dichlorobenzene 185.21
    ethyl lactate 119.12
    propylene carbonate 244.26
    n-methylformamide 378.48
    2-pentanol 183.63
    n-pentane 3.58
    1-propoxy-2-propanol 237.94
    1-methoxy-2-propyl acetate 301.27
    2-(2-methoxypropoxy) propanol 207.39
    mesitylene 51.52
    ε-caprolactone 341.14
    p-cymene 41.59
    epichlorohydrin 760.89
    1,1,1-trichloroethane 418.44
    2-aminoethanol 370.53
    morpholine-4-carbaldehyde 586.21
    sulfolane 280.14
    2,2,4-trimethylpentane 6.88
    2-methyltetrahydrofuran 361.39
    n-hexyl acetate 125.75
    isooctane 5.16
    2-(2-butoxyethoxy)ethanol 293.59
    sec-butyl acetate 205.05
    tert-butyl acetate 287.17
    decalin 11.09
    glycerin 287.67
    diglyme 599.13
    acrylic acid 253.65
    isopropyl myristate 52.32
    n-butyric acid 456.38
    acetyl acetate 361.89
    di(2-ethylhexyl) phthalate 58.06
    ethyl propionate 269.01
    nitromethane 874.67
    1,2-diethoxyethane 400.88
    benzonitrile 232.21
    trioctyl phosphate 33.18
    1-bromopropane 230.24
    gamma-valerolactone 638.4
    n-decanol 37.34
    triethyl phosphate 83.58
    4-methyl-2-pentanol 93.09
    propionitrile 408.1
    vinylene carbonate 280.53
    1,1,2-trichlorotrifluoroethane 462.24
    DMS 188.65
    cumene 58.49
    2-octanol 36.72
    2-hexanone 202.97
    octyl acetate 62.26
    limonene 50.88
    1,2-dimethoxyethane 823.81
    ethyl orthosilicate 83.85
    tributyl phosphate 50.15
    diacetone alcohol 306.6
    N,N-dimethylaniline 168.82
    acrylonitrile 492.39
    aniline 294.41
    1,3-propanediol 489.78
    bromobenzene 199.42
    dibromomethane 542.85
    1,1,2,2-tetrachloroethane 831.84
    2-methyl-cyclohexyl acetate 122.83
    tetrabutyl urea 61.38
    diisobutyl methanol 49.83
    2-phenylethanol 183.6
    styrene 137.69
    dioctyl adipate 87.63
    dimethyl sulfate 201.71
    ethyl butyrate 183.84
    methyl lactate 171.34
    butyl lactate 82.62
    diethyl carbonate 143.1
    propanediol butyl ether 153.47
    triethyl orthoformate 125.81
    p-tert-butyltoluene 40.84
    methyl 4-tert-butylbenzoate 143.06
    morpholine 1397.34
    tert-butylamine 251.86
    n-dodecanol 29.39
    dimethoxymethane 483.32
    ethylene carbonate 237.69
    cyrene 173.95
    2-ethoxyethyl acetate 222.32
    2-ethylhexyl acetate 149.64
    1,2,4-trichlorobenzene 236.45
    4-methylpyridine 508.1
    dibutyl ether 84.42
    2,6-dimethyl-4-heptanol 49.83
    DEF 365.14
    dimethyl isosorbide 297.17
    tetrachloroethylene 471.76
    eugenol 166.59
    triacetin 176.43
    span 80 130.11
    1,4-butanediol 174.6
    1,1-dichloroethane 564.81
    2-methyl-1-pentanol 198.23
    methyl formate 246.69
    2-methyl-1-butanol 221.14
    n-decane 5.1
    butyronitrile 326.18
    3,7-dimethyl-1-octanol 65.94
    1-chlorooctane 30.7
    1-chlorotetradecane 13.77
    n-nonane 4.07
    undecane 3.91
    tert-butylcyclohexane 12.43
    cyclooctane 2.88
    cyclopentanol 135.88
    tetrahydropyran 564.61
    tert-amyl methyl ether 204.42
    2,5,8-trioxanonane 419.03
    1-hexene 49.93
    2-isopropoxyethanol 382.44
    2,2,2-trifluoroethanol 155.14
    methyl butyrate 320.64

    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