Benzoic acid, 2-[[[2,4(or 3,5)-dimethyl-3-cyclohexen-1-yl]methyl]amino]-, ethyl ester

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  • Identifiers

    CAS number
    68228-09-1

    Molecular formula
    C18H25NO2

    SMILES
    CCOC(=O)C1=CC=CC=C1NCC2CCC(=CC2C)C

  • Odor profile

    Fragrance
    Green 71.74%
    Fresh 58.5%
    Floral 57.5%
    Herbal 48.43%
    Leafy 41.93%
    Citrus 40.19%
    Fruity 39.16%
    Sweet 39.09%
    Grape 37.33%
    Cortex 36.66%

     

    Flavor
    Fruity 54.02%
    Floral 45.16%
    Sweet 43.98%
    Herbal 34.58%
    Bitter 33.05%
    Balsam 29.29%
    Grape 25.29%
    Mild 24.9%
    Powdery 24.42%
    Woody 24.2%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.7

    pKa est.
    6.59 (neutral)

    Molecular weight
    287.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    437°C

    Flash point

    • 169.44 ˚C est.

  • Synonyms

    • 68228-09-1
    • DTXSID1052404
    • EINECS 269-404-4
    • Ethyl 2-[[[2,4(or3,5)-dimethyl-3-cyclohexen-1-yl]methyl]amino]benzoate
    • Benzoic acid, 2-((2,4 or 3,5)-dimethyl-3-cyclohexen-1-yl, methylamino)-, ethyl ester
    • Ethyl 2-(((2,4(or3,5)-dimethyl-3-cyclohexen-1-yl)methyl)amino)benzoate
    • Anthranilic acid, N-(2,4(or 3,5)-dimethyl-3-cyclohexen-1-yl)-, ethyl ester (Schiff base)
    • Benzoic acid, 2-(((2,4(or 3,5)-dimethyl-3-cyclohexen-1-yl)methyl)amino)-, ethyl ester
    • Benzoic acid, 2-[[[2,4(or 3,5)-dimethyl-3-cyclohexen-1-yl]methyl]amino]-, ethyl ester
    • DTXCID3030977
    • SCHEMBL14879631
    • LMNKTHVCBXOUSI-UHFFFAOYSA-N
    • NS00012393
    • Benzoic acid, 2-2,4(or 3,5)-dimethyl-3-cyclohexen-1-ylmethylamino-, ethyl ester
    • 269-404-4

  • Applications

    Benzoic acid, 2-[[[2,4(or 3,5)-dimethyl-3-cyclohexen-1-yl]methyl]amino]-, ethyl ester (CAS 68228-09-1) may be used as a fragrance ingredient and odorant in perfumery, potentially serving as a fixative in complex fragrance systems; it may also be employed as a fragrance component in cosmetics and personal care products, as well as in household cleaners and air freshener formulations; in industrial manufacturing it is evaluated as an intermediate for the synthesis of other fragrance chemicals and related specialty actives; and it may serve as a fragrance additive in coatings and inks, with use governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 228.6
    methanol 204.82
    isopropanol 159.72
    water 0.04
    ethyl acetate 326.51
    n-propanol 209.46
    acetone 442.51
    n-butanol 217.23
    acetonitrile 111.93
    DMF 401.68
    toluene 211.08
    isobutanol 144.44
    1,4-dioxane 497.42
    methyl acetate 209.17
    THF 597.52
    2-butanone 334.9
    n-pentanol 124.11
    sec-butanol 143.57
    n-hexane 4.82
    ethylene glycol 14.92
    NMP 349.35
    cyclohexane 21.49
    DMSO 443.11
    n-butyl acetate 167.34
    n-octanol 34.24
    chloroform 961.82
    n-propyl acetate 142.97
    acetic acid 185.27
    dichloromethane 841.36
    cyclohexanone 500.4
    propylene glycol 50.42
    isopropyl acetate 190.62
    DMAc 491.25
    2-ethoxyethanol 179.38
    isopentanol 184.85
    n-heptane 3.1
    ethyl formate 102.99
    1,2-dichloroethane 672.87
    n-hexanol 123.76
    2-methoxyethanol 334.98
    isobutyl acetate 96.27
    tetrachloromethane 62.39
    n-pentyl acetate 94.41
    transcutol 999.07
    n-heptanol 51.93
    ethylbenzene 57.34
    MIBK 171.33
    2-propoxyethanol 238.9
    tert-butanol 169.91
    MTBE 214.24
    2-butoxyethanol 124.97
    propionic acid 116.62
    o-xylene 89.46
    formic acid 42.66
    diethyl ether 285.85
    m-xylene 114.16
    p-xylene 72.12
    chlorobenzene 271.59
    dimethyl carbonate 101.6
    n-octane 1.74
    formamide 79.24
    cyclopentanone 495.91
    2-pentanone 310.14
    anisole 132.37
    cyclopentyl methyl ether 267.82
    gamma-butyrolactone 384.71
    1-methoxy-2-propanol 264.51
    pyridine 370.81
    3-pentanone 231.58
    furfural 305.32
    n-dodecane 1.82
    diethylene glycol 157.62
    diisopropyl ether 53.78
    tert-amyl alcohol 134.4
    acetylacetone 340.13
    n-hexadecane 2.22
    acetophenone 136.21
    methyl propionate 231.77
    isopentyl acetate 157.9
    trichloroethylene 1043.95
    n-nonanol 36.47
    cyclohexanol 219.78
    benzyl alcohol 132.39
    2-ethylhexanol 60.95
    isooctanol 45.17
    dipropyl ether 59.24
    1,2-dichlorobenzene 200.67
    ethyl lactate 67.99
    propylene carbonate 188.25
    n-methylformamide 127.25
    2-pentanol 120.51
    n-pentane 5.57
    1-propoxy-2-propanol 163.08
    1-methoxy-2-propyl acetate 210.73
    2-(2-methoxypropoxy) propanol 137.41
    mesitylene 58.32
    ε-caprolactone 319.86
    p-cymene 32.06
    epichlorohydrin 667.49
    1,1,1-trichloroethane 387.12
    2-aminoethanol 61.97
    morpholine-4-carbaldehyde 354.63
    sulfolane 458.22
    2,2,4-trimethylpentane 6.87
    2-methyltetrahydrofuran 389.62
    n-hexyl acetate 117.3
    isooctane 5.29
    2-(2-butoxyethoxy)ethanol 210.01
    sec-butyl acetate 104.61
    tert-butyl acetate 188.67
    decalin 9.56
    glycerin 68.52
    diglyme 407.56
    acrylic acid 91.87
    isopropyl myristate 41.63
    n-butyric acid 236.6
    acetyl acetate 179.98
    di(2-ethylhexyl) phthalate 55.37
    ethyl propionate 115.51
    nitromethane 302.98
    1,2-diethoxyethane 243.19
    benzonitrile 135.52
    trioctyl phosphate 36.58
    1-bromopropane 280.1
    gamma-valerolactone 535.68
    n-decanol 26.53
    triethyl phosphate 55.11
    4-methyl-2-pentanol 70.43
    propionitrile 119.66
    vinylene carbonate 170.21
    1,1,2-trichlorotrifluoroethane 341.45
    DMS 126.84
    cumene 37.13
    2-octanol 30.35
    2-hexanone 148.48
    octyl acetate 57.15
    limonene 48.34
    1,2-dimethoxyethane 286.52
    ethyl orthosilicate 54.15
    tributyl phosphate 46.45
    diacetone alcohol 201.3
    N,N-dimethylaniline 80.98
    acrylonitrile 137.96
    aniline 250.66
    1,3-propanediol 150.36
    bromobenzene 281.63
    dibromomethane 532.27
    1,1,2,2-tetrachloroethane 838.25
    2-methyl-cyclohexyl acetate 93.41
    tetrabutyl urea 59.88
    diisobutyl methanol 35.91
    2-phenylethanol 128.46
    styrene 81.37
    dioctyl adipate 74.44
    dimethyl sulfate 146.59
    ethyl butyrate 101.5
    methyl lactate 106.39
    butyl lactate 84.12
    diethyl carbonate 71.46
    propanediol butyl ether 107.36
    triethyl orthoformate 79.37
    p-tert-butyltoluene 32.02
    methyl 4-tert-butylbenzoate 109.26
    morpholine 622.35
    tert-butylamine 82.34
    n-dodecanol 19.63
    dimethoxymethane 359.46
    ethylene carbonate 157.66
    cyrene 134.26
    2-ethoxyethyl acetate 181.0
    2-ethylhexyl acetate 118.96
    1,2,4-trichlorobenzene 242.31
    4-methylpyridine 356.46
    dibutyl ether 51.89
    2,6-dimethyl-4-heptanol 35.91
    DEF 276.84
    dimethyl isosorbide 231.81
    tetrachloroethylene 427.78
    eugenol 115.94
    triacetin 126.67
    span 80 109.85
    1,4-butanediol 49.32
    1,1-dichloroethane 533.67
    2-methyl-1-pentanol 119.82
    methyl formate 91.74
    2-methyl-1-butanol 172.2
    n-decane 3.0
    butyronitrile 150.63
    3,7-dimethyl-1-octanol 45.34
    1-chlorooctane 24.91
    1-chlorotetradecane 9.47
    n-nonane 2.45
    undecane 2.27
    tert-butylcyclohexane 7.84
    cyclooctane 5.05
    cyclopentanol 161.71
    tetrahydropyran 556.98
    tert-amyl methyl ether 132.23
    2,5,8-trioxanonane 242.9
    1-hexene 35.06
    2-isopropoxyethanol 135.72
    2,2,2-trifluoroethanol 54.8
    methyl butyrate 151.26

    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