Benzoic acid, 2-(dimethylamino)-, 2-methylpropyl ester

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  • Identifiers

    CAS number
    68480-21-7

    Molecular formula
    C13H19NO2

    SMILES
    CC(C)COC(=O)C1=CC=CC=C1N(C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 73.62%
    Sweet 64.55%
    Floral 61.11%
    Grape 52.83%
    Herbal 34.42%
    Citrus 32.22%
    Berry 32.03%
    Orange 30.07%
    Rose 27.92%
    Neroli 26.99%

     

    Flavor
    Fruity 66.26%
    Herbal 35.71%
    Sweet 31.35%
    Berry 27.39%
    Grape 25.94%
    Musty 24.62%
    Tropical 22.73%
    Green 22.6%
    Orange 21.95%
    Floral 21.14%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    6.42 (neutral)

    Molecular weight
    221.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    299°C

    Flash point

    • 131.18 ˚C est.

  • Synonyms

    • 2-Methylpropyl 2-(dimethylamino)benzoate
    • Benzoic acid, 2-(dimethylamino)-, 2-methylpropyl ester
    • 62564VZ8AZ
    • EINECS 270-898-9
    • DTXSID7071571
    • RefChem:118331
    • DTXCID3046033
    • isobutyl 2-(dimethylamino)benzoate
    • 68480-21-7
    • UNII-62564VZ8AZ
    • SCHEMBL8835408
    • KWNYRTDLTSGITQ-UHFFFAOYSA-N
    • AKOS030239983
    • NS00036610
    • 68480-21-7

  • Applications

    Benzoic acid, 2-(dimethylamino)-, 2-methylpropyl ester (CAS 68480-21-7) is primarily used as an intermediate in organic synthesis, serving in the preparation of specialty fragrances and pharmaceutical building blocks; in perfumery and cosmetics it may function as a fragrance ingredient or odorant incorporated into formulations; in coatings and inks it can be used as a reactive ester intermediate or solvent component; it may also be encountered in cleaning formulations as a fragrance carrier or chemical intermediary; and in industrial manufacturing it can be evaluated for use as a precursor to additional functional compounds. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 484.24
    methanol 537.64
    isopropanol 343.02
    water 1.6
    ethyl acetate 271.18
    n-propanol 395.83
    acetone 417.74
    n-butanol 408.31
    acetonitrile 272.42
    DMF 1069.94
    toluene 193.67
    isobutanol 311.5
    1,4-dioxane 458.55
    methyl acetate 277.53
    THF 552.69
    2-butanone 346.19
    n-pentanol 243.89
    sec-butanol 322.17
    n-hexane 21.63
    ethylene glycol 159.21
    NMP 646.64
    cyclohexane 45.71
    DMSO 421.97
    n-butyl acetate 247.82
    n-octanol 102.62
    chloroform 1503.75
    n-propyl acetate 164.2
    acetic acid 545.3
    dichloromethane 1198.8
    cyclohexanone 529.78
    propylene glycol 212.76
    isopropyl acetate 168.49
    DMAc 678.4
    2-ethoxyethanol 304.22
    isopentanol 333.97
    n-heptane 12.08
    ethyl formate 316.59
    1,2-dichloroethane 807.17
    n-hexanol 282.31
    2-methoxyethanol 550.92
    isobutyl acetate 122.34
    tetrachloromethane 159.19
    n-pentyl acetate 126.18
    transcutol 465.94
    n-heptanol 126.62
    ethylbenzene 113.34
    MIBK 177.94
    2-propoxyethanol 393.64
    tert-butanol 340.7
    MTBE 252.55
    2-butoxyethanol 214.76
    propionic acid 292.28
    o-xylene 139.71
    formic acid 238.64
    diethyl ether 214.75
    m-xylene 141.28
    p-xylene 139.63
    chlorobenzene 360.57
    dimethyl carbonate 151.09
    n-octane 7.69
    formamide 264.45
    cyclopentanone 557.99
    2-pentanone 276.2
    anisole 222.65
    cyclopentyl methyl ether 242.44
    gamma-butyrolactone 564.12
    1-methoxy-2-propanol 383.15
    pyridine 462.44
    3-pentanone 210.41
    furfural 633.41
    n-dodecane 6.77
    diethylene glycol 331.18
    diisopropyl ether 59.42
    tert-amyl alcohol 315.97
    acetylacetone 283.79
    n-hexadecane 7.75
    acetophenone 225.5
    methyl propionate 243.83
    isopentyl acetate 228.72
    trichloroethylene 1528.13
    n-nonanol 88.57
    cyclohexanol 320.55
    benzyl alcohol 247.17
    2-ethylhexanol 151.53
    isooctanol 97.65
    dipropyl ether 94.65
    1,2-dichlorobenzene 331.7
    ethyl lactate 135.83
    propylene carbonate 391.09
    n-methylformamide 428.68
    2-pentanol 228.07
    n-pentane 24.05
    1-propoxy-2-propanol 256.38
    1-methoxy-2-propyl acetate 222.3
    2-(2-methoxypropoxy) propanol 167.93
    mesitylene 76.81
    ε-caprolactone 424.86
    p-cymene 71.51
    epichlorohydrin 790.73
    1,1,1-trichloroethane 613.29
    2-aminoethanol 275.06
    morpholine-4-carbaldehyde 562.61
    sulfolane 593.0
    2,2,4-trimethylpentane 20.05
    2-methyltetrahydrofuran 380.42
    n-hexyl acetate 178.6
    isooctane 12.91
    2-(2-butoxyethoxy)ethanol 226.3
    sec-butyl acetate 116.96
    tert-butyl acetate 177.56
    decalin 27.86
    glycerin 256.8
    diglyme 383.12
    acrylic acid 301.84
    isopropyl myristate 61.62
    n-butyric acid 452.98
    acetyl acetate 202.52
    di(2-ethylhexyl) phthalate 97.78
    ethyl propionate 150.08
    nitromethane 608.9
    1,2-diethoxyethane 169.07
    benzonitrile 280.49
    trioctyl phosphate 63.92
    1-bromopropane 362.8
    gamma-valerolactone 698.45
    n-decanol 66.99
    triethyl phosphate 92.81
    4-methyl-2-pentanol 130.38
    propionitrile 260.96
    vinylene carbonate 408.94
    1,1,2-trichlorotrifluoroethane 635.84
    DMS 154.44
    cumene 81.09
    2-octanol 79.28
    2-hexanone 178.98
    octyl acetate 92.48
    limonene 98.99
    1,2-dimethoxyethane 434.04
    ethyl orthosilicate 90.19
    tributyl phosphate 79.6
    diacetone alcohol 246.38
    N,N-dimethylaniline 156.76
    acrylonitrile 344.85
    aniline 274.96
    1,3-propanediol 388.71
    bromobenzene 356.79
    dibromomethane 736.72
    1,1,2,2-tetrachloroethane 1258.89
    2-methyl-cyclohexyl acetate 149.1
    tetrabutyl urea 106.71
    diisobutyl methanol 79.58
    2-phenylethanol 244.3
    styrene 150.05
    dioctyl adipate 106.08
    dimethyl sulfate 203.69
    ethyl butyrate 155.67
    methyl lactate 190.19
    butyl lactate 136.31
    diethyl carbonate 125.12
    propanediol butyl ether 196.35
    triethyl orthoformate 112.39
    p-tert-butyltoluene 66.08
    methyl 4-tert-butylbenzoate 166.07
    morpholine 579.32
    tert-butylamine 206.7
    n-dodecanol 51.12
    dimethoxymethane 369.25
    ethylene carbonate 326.33
    cyrene 202.4
    2-ethoxyethyl acetate 174.95
    2-ethylhexyl acetate 175.88
    1,2,4-trichlorobenzene 371.16
    4-methylpyridine 493.02
    dibutyl ether 77.76
    2,6-dimethyl-4-heptanol 79.58
    DEF 357.59
    dimethyl isosorbide 267.04
    tetrachloroethylene 708.74
    eugenol 190.91
    triacetin 143.0
    span 80 159.47
    1,4-butanediol 187.6
    1,1-dichloroethane 684.93
    2-methyl-1-pentanol 239.51
    methyl formate 345.05
    2-methyl-1-butanol 320.91
    n-decane 10.25
    butyronitrile 323.11
    3,7-dimethyl-1-octanol 108.36
    1-chlorooctane 68.93
    1-chlorotetradecane 26.55
    n-nonane 9.51
    undecane 8.06
    tert-butylcyclohexane 23.98
    cyclooctane 12.87
    cyclopentanol 280.75
    tetrahydropyran 407.84
    tert-amyl methyl ether 190.17
    2,5,8-trioxanonane 260.36
    1-hexene 97.9
    2-isopropoxyethanol 203.36
    2,2,2-trifluoroethanol 210.88
    methyl butyrate 235.72

    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