Benzoic acid, 2-[(1-oxopropyl)amino]-, methyl ester

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  • Identifiers

    CAS number
    25628-84-6

    Molecular formula
    C11H13NO3

    SMILES
    CCC(=O)NC1=CC=CC=C1C(=O)OC

  • Odor profile

    Fragrance
    Grape 65.19%
    Fruity 48.76%
    Odorless 34.19%
    Citrus 30.73%
    Roasted 26.9%
    Cooked 25.3%
    Floral 22.67%
    Savory 22.1%
    Meaty 21.81%
    Neroli 21.26%

     

    Flavor
    Fruity 79.62%
    Grape 46.15%
    Odorless 30.65%
    Strawberry 29.6%
    Mild 27.82%
    Powdery 27.69%
    Wine 23.9%
    Berry 23.44%
    Very mild 22.78%
    Musty 22.61%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    7.08 (neutral)

    Molecular weight
    207.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    325°C

    Flash point

    • 151.65 ˚C est.

  • Synonyms

    • 25628-84-6
    • methyl 2-(propanoylamino)benzoate
    • methyl 2-[(1-oxopropyl)amino]benzoate
    • Benzoic acid, 2-[(1-oxopropyl)amino]-, methyl ester
    • EINECS 247-136-9
    • Methyl 2-((1-oxopropyl)amino)benzoate
    • Anthranilic acid, N-propionyl-, methyl ester
    • DTXSID7067114
    • Benzoic acid, 2-((1-oxopropyl)amino)-, methyl ester
    • methyl 2-propanamidobenzoate
    • Methyl N-propionylanthranilate
    • SCHEMBL9958465
    • DTXCID2037340
    • VGXVLVNJSSONHX-UHFFFAOYSA-N
    • STK151414
    • AKOS000312959
    • Methyl 2-[(1-oxopropyl )amino]benzoate
    • DB-297820
    • NS00027928
    • 247-136-9

  • Applications

    Benzoic acid, 2-[(1-oxopropyl)amino]-, methyl ester (CAS 25628-84-6) is primarily used as a synthetic intermediate in organic chemistry. It serves as a building block for the preparation of benzoate amide derivatives, which are explored in pharmaceutical research as scaffolds for small-molecule drugs. The compound is also evaluated as an intermediate in agrochemical development to access amide- and benzoate-containing candidates for herbicides or pesticides. In polymer and materials chemistry, it can function as a precursor to functionalized benzoate units used in coatings, inks, or specialty polymers. Additionally, it may appear in research settings as a versatile intermediate to facilitate reaction sequences or enable protection/deprotection strategies in complex syntheses. Use and handling are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 100.93
    methanol 149.04
    isopropanol 69.77
    water 0.21
    ethyl acetate 132.71
    n-propanol 72.05
    acetone 417.7
    n-butanol 67.19
    acetonitrile 155.74
    DMF 1216.04
    toluene 46.1
    isobutanol 53.55
    1,4-dioxane 192.72
    methyl acetate 166.22
    THF 347.55
    2-butanone 245.45
    n-pentanol 57.78
    sec-butanol 69.86
    n-hexane 1.31
    ethylene glycol 40.51
    NMP 851.6
    cyclohexane 1.76
    DMSO 1127.77
    n-butyl acetate 93.42
    n-octanol 20.0
    chloroform 306.2
    n-propyl acetate 93.47
    acetic acid 272.76
    dichloromethane 394.32
    cyclohexanone 312.1
    propylene glycol 53.12
    isopropyl acetate 71.83
    DMAc 804.36
    2-ethoxyethanol 134.25
    isopentanol 65.37
    n-heptane 0.63
    ethyl formate 114.47
    1,2-dichloroethane 287.55
    n-hexanol 42.29
    2-methoxyethanol 246.57
    isobutyl acetate 47.97
    tetrachloromethane 16.44
    n-pentyl acetate 48.79
    transcutol 369.72
    n-heptanol 20.85
    ethylbenzene 30.46
    MIBK 80.83
    2-propoxyethanol 115.75
    tert-butanol 105.32
    MTBE 68.83
    2-butoxyethanol 65.51
    propionic acid 141.58
    o-xylene 37.64
    formic acid 126.62
    diethyl ether 60.35
    m-xylene 35.17
    p-xylene 40.13
    chlorobenzene 108.86
    dimethyl carbonate 117.21
    n-octane 0.39
    formamide 294.77
    cyclopentanone 512.67
    2-pentanone 159.97
    anisole 102.77
    cyclopentyl methyl ether 112.17
    gamma-butyrolactone 567.85
    1-methoxy-2-propanol 155.8
    pyridine 241.74
    3-pentanone 120.25
    furfural 427.94
    n-dodecane 0.59
    diethylene glycol 116.11
    diisopropyl ether 12.44
    tert-amyl alcohol 91.12
    acetylacetone 212.86
    n-hexadecane 0.73
    acetophenone 129.72
    methyl propionate 161.25
    isopentyl acetate 77.84
    trichloroethylene 595.23
    n-nonanol 18.55
    cyclohexanol 68.37
    benzyl alcohol 108.02
    2-ethylhexanol 27.21
    isooctanol 18.54
    dipropyl ether 20.55
    1,2-dichlorobenzene 101.3
    ethyl lactate 62.17
    propylene carbonate 231.82
    n-methylformamide 381.22
    2-pentanol 41.03
    n-pentane 0.81
    1-propoxy-2-propanol 73.12
    1-methoxy-2-propyl acetate 99.46
    2-(2-methoxypropoxy) propanol 85.57
    mesitylene 17.98
    ε-caprolactone 228.03
    p-cymene 15.69
    epichlorohydrin 516.47
    1,1,1-trichloroethane 135.25
    2-aminoethanol 71.26
    morpholine-4-carbaldehyde 432.87
    sulfolane 733.43
    2,2,4-trimethylpentane 1.81
    2-methyltetrahydrofuran 196.79
    n-hexyl acetate 72.84
    isooctane 1.03
    2-(2-butoxyethoxy)ethanol 105.72
    sec-butyl acetate 54.16
    tert-butyl acetate 83.77
    decalin 3.34
    glycerin 114.83
    diglyme 214.26
    acrylic acid 181.7
    isopropyl myristate 22.39
    n-butyric acid 134.85
    acetyl acetate 95.48
    di(2-ethylhexyl) phthalate 38.79
    ethyl propionate 80.73
    nitromethane 622.67
    1,2-diethoxyethane 71.67
    benzonitrile 128.75
    trioctyl phosphate 23.6
    1-bromopropane 72.45
    gamma-valerolactone 467.07
    n-decanol 13.51
    triethyl phosphate 40.13
    4-methyl-2-pentanol 26.48
    propionitrile 100.55
    vinylene carbonate 215.43
    1,1,2-trichlorotrifluoroethane 331.34
    DMS 95.61
    cumene 20.59
    2-octanol 14.08
    2-hexanone 102.32
    octyl acetate 33.49
    limonene 21.95
    1,2-dimethoxyethane 220.88
    ethyl orthosilicate 33.43
    tributyl phosphate 32.42
    diacetone alcohol 123.93
    N,N-dimethylaniline 70.35
    acrylonitrile 181.09
    aniline 112.92
    1,3-propanediol 96.99
    bromobenzene 94.51
    dibromomethane 195.88
    1,1,2,2-tetrachloroethane 407.84
    2-methyl-cyclohexyl acetate 57.14
    tetrabutyl urea 48.25
    diisobutyl methanol 15.34
    2-phenylethanol 73.51
    styrene 41.65
    dioctyl adipate 46.72
    dimethyl sulfate 252.13
    ethyl butyrate 61.0
    methyl lactate 110.52
    butyl lactate 53.53
    diethyl carbonate 51.13
    propanediol butyl ether 77.41
    triethyl orthoformate 41.21
    p-tert-butyltoluene 14.58
    methyl 4-tert-butylbenzoate 82.54
    morpholine 257.98
    tert-butylamine 39.91
    n-dodecanol 9.96
    dimethoxymethane 252.25
    ethylene carbonate 155.4
    cyrene 132.98
    2-ethoxyethyl acetate 85.85
    2-ethylhexyl acetate 56.65
    1,2,4-trichlorobenzene 140.84
    4-methylpyridine 261.68
    dibutyl ether 21.85
    2,6-dimethyl-4-heptanol 15.34
    DEF 236.22
    dimethyl isosorbide 141.84
    tetrachloroethylene 201.01
    eugenol 85.04
    triacetin 88.66
    span 80 63.9
    1,4-butanediol 43.94
    1,1-dichloroethane 189.49
    2-methyl-1-pentanol 61.55
    methyl formate 261.31
    2-methyl-1-butanol 63.72
    n-decane 0.89
    butyronitrile 97.76
    3,7-dimethyl-1-octanol 23.3
    1-chlorooctane 10.05
    1-chlorotetradecane 3.99
    n-nonane 0.71
    undecane 0.71
    tert-butylcyclohexane 2.81
    cyclooctane 0.6
    cyclopentanol 93.71
    tetrahydropyran 135.06
    tert-amyl methyl ether 58.91
    2,5,8-trioxanonane 134.06
    1-hexene 12.81
    2-isopropoxyethanol 85.78
    2,2,2-trifluoroethanol 109.62
    methyl butyrate 123.79

    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