Methyl 2-(((4-(4-methyl-3-pentenyl)-3-cyclohexen-1-yl)methylene)amino)benzoate

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  • Identifiers

    CAS number
    93894-30-5

    Molecular formula
    C21H27NO2

    SMILES
    CC(=CCCC1=CCC(CC1)C=NC2=CC=CC=C2C(=O)OC)C

  • Odor profile

    Fragrance
    Fresh 74.33%
    Green 68.86%
    Floral 62.2%
    Fruity 61.85%
    Citrus 60.06%
    Sweet 54.55%
    Aldehydic 49.7%
    Ozone 36.1%
    Neroli 36.08%
    Fatty 35.52%

     

    Flavor
    Herbal 46.99%
    Woody 31.19%
    Floral 30.82%
    Spicy 28.87%
    Balsam 26.08%
    Spice 25.2%
    Jasmin 24.93%
    Fruity 24.73%
    Warm 23.02%
    Bitter 21.19%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.7

    pKa est.
    7.03 (neutral)

    Molecular weight
    325.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    421°C

    Flash point

    • 198.8 ˚C est.

  • Synonyms

    • 93894-30-5
    • EINECS 299-727-6
    • Methyl 2-(((4-(4-methyl-3-pentenyl)-3-cyclohexen-1-yl)methylene)amino)benzoate
    • METHYL 2-[[[4-(4-METHYL-3-PENTENYL)-3-CYCLOHEXEN-1-YL]METHYLENE]AMINO]BENZOATE
    • CORQKFQGCLVVJA-UHFFFAOYSA-N
    • DTXSID301132916
    • NS00062984
    • Methyl 2-[[[4-(4-methyl-3-penten-1-yl)-3-cyclohexen-1-yl]methylene]amino]benzoate

  • Applications

    Applications of Methyl 2-(((4-(4-methyl-3-pentenyl)-3-cyclohexen-1-yl)methylene)amino)benzoate (CAS 93894-30-5) include use as a fragrance ingredient and a synthetic intermediate in aroma chemistry: it is used in perfumery/fragrance and cosmetics/personal care formulations; it may be applied in household and cleaning products to impart or modify scent; it is also considered as an intermediate for the synthesis of more complex aroma compounds in industrial manufacturing; its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 152.65
    methanol 87.89
    isopropanol 114.87
    water 0.01
    ethyl acetate 591.29
    n-propanol 171.76
    acetone 407.9
    n-butanol 187.9
    acetonitrile 132.3
    DMF 273.53
    toluene 831.84
    isobutanol 125.82
    1,4-dioxane 586.64
    methyl acetate 367.68
    THF 1091.12
    2-butanone 592.99
    n-pentanol 138.91
    sec-butanol 183.72
    n-hexane 10.91
    ethylene glycol 6.19
    NMP 275.94
    cyclohexane 38.35
    DMSO 264.34
    n-butyl acetate 210.66
    n-octanol 28.34
    chloroform 2216.61
    n-propyl acetate 223.8
    acetic acid 117.29
    dichloromethane 2171.75
    cyclohexanone 645.57
    propylene glycol 30.15
    isopropyl acetate 286.51
    DMAc 553.24
    2-ethoxyethanol 214.54
    isopentanol 171.25
    n-heptane 5.3
    ethyl formate 134.65
    1,2-dichloroethane 1341.36
    n-hexanol 111.94
    2-methoxyethanol 287.58
    isobutyl acetate 129.75
    tetrachloromethane 99.77
    n-pentyl acetate 114.05
    transcutol 1120.47
    n-heptanol 45.78
    ethylbenzene 157.32
    MIBK 225.78
    2-propoxyethanol 234.1
    tert-butanol 123.09
    MTBE 259.6
    2-butoxyethanol 127.56
    propionic acid 111.02
    o-xylene 218.46
    formic acid 22.55
    diethyl ether 454.26
    m-xylene 277.34
    p-xylene 157.99
    chlorobenzene 574.99
    dimethyl carbonate 126.02
    n-octane 2.34
    formamide 58.28
    cyclopentanone 616.99
    2-pentanone 476.95
    anisole 307.48
    cyclopentyl methyl ether 509.61
    gamma-butyrolactone 487.88
    1-methoxy-2-propanol 257.04
    pyridine 908.26
    3-pentanone 391.84
    furfural 443.7
    n-dodecane 1.88
    diethylene glycol 98.88
    diisopropyl ether 70.22
    tert-amyl alcohol 161.76
    acetylacetone 431.25
    n-hexadecane 2.32
    acetophenone 256.6
    methyl propionate 415.75
    isopentyl acetate 198.71
    trichloroethylene 2406.37
    n-nonanol 32.26
    cyclohexanol 227.47
    benzyl alcohol 242.41
    2-ethylhexanol 66.53
    isooctanol 44.4
    dipropyl ether 99.98
    1,2-dichlorobenzene 395.71
    ethyl lactate 83.05
    propylene carbonate 249.55
    n-methylformamide 110.77
    2-pentanol 139.58
    n-pentane 12.63
    1-propoxy-2-propanol 168.66
    1-methoxy-2-propyl acetate 287.92
    2-(2-methoxypropoxy) propanol 156.53
    mesitylene 97.32
    ε-caprolactone 472.62
    p-cymene 47.11
    epichlorohydrin 1425.43
    1,1,1-trichloroethane 723.24
    2-aminoethanol 32.35
    morpholine-4-carbaldehyde 369.66
    sulfolane 443.19
    2,2,4-trimethylpentane 9.42
    2-methyltetrahydrofuran 727.53
    n-hexyl acetate 132.82
    isooctane 6.17
    2-(2-butoxyethoxy)ethanol 238.83
    sec-butyl acetate 169.72
    tert-butyl acetate 235.27
    decalin 15.92
    glycerin 41.76
    diglyme 505.81
    acrylic acid 83.55
    isopropyl myristate 44.77
    n-butyric acid 238.47
    acetyl acetate 229.01
    di(2-ethylhexyl) phthalate 58.57
    ethyl propionate 205.07
    nitromethane 278.1
    1,2-diethoxyethane 336.52
    benzonitrile 244.05
    trioctyl phosphate 31.59
    1-bromopropane 715.42
    gamma-valerolactone 712.68
    n-decanol 22.52
    triethyl phosphate 66.52
    4-methyl-2-pentanol 72.91
    propionitrile 171.46
    vinylene carbonate 212.41
    1,1,2-trichlorotrifluoroethane 445.63
    DMS 146.94
    cumene 68.24
    2-octanol 26.08
    2-hexanone 222.1
    octyl acetate 58.05
    limonene 69.2
    1,2-dimethoxyethane 382.57
    ethyl orthosilicate 67.78
    tributyl phosphate 43.82
    diacetone alcohol 227.62
    N,N-dimethylaniline 149.75
    acrylonitrile 194.05
    aniline 543.74
    1,3-propanediol 86.77
    bromobenzene 668.09
    dibromomethane 1221.27
    1,1,2,2-tetrachloroethane 1733.5
    2-methyl-cyclohexyl acetate 118.58
    tetrabutyl urea 56.84
    diisobutyl methanol 38.29
    2-phenylethanol 181.93
    styrene 236.91
    dioctyl adipate 84.64
    dimethyl sulfate 151.02
    ethyl butyrate 152.17
    methyl lactate 104.25
    butyl lactate 90.27
    diethyl carbonate 97.35
    propanediol butyl ether 94.44
    triethyl orthoformate 109.74
    p-tert-butyltoluene 44.67
    methyl 4-tert-butylbenzoate 134.29
    morpholine 848.81
    tert-butylamine 70.67
    n-dodecanol 16.55
    dimethoxymethane 416.55
    ethylene carbonate 175.72
    cyrene 143.95
    2-ethoxyethyl acetate 237.68
    2-ethylhexyl acetate 149.55
    1,2,4-trichlorobenzene 484.08
    4-methylpyridine 869.35
    dibutyl ether 64.95
    2,6-dimethyl-4-heptanol 38.29
    DEF 432.96
    dimethyl isosorbide 286.23
    tetrachloroethylene 795.08
    eugenol 135.39
    triacetin 155.85
    span 80 113.8
    1,4-butanediol 30.7
    1,1-dichloroethane 1083.67
    2-methyl-1-pentanol 152.08
    methyl formate 86.6
    2-methyl-1-butanol 186.64
    n-decane 3.33
    butyronitrile 208.63
    3,7-dimethyl-1-octanol 45.98
    1-chlorooctane 28.68
    1-chlorotetradecane 10.1
    n-nonane 2.82
    undecane 2.41
    tert-butylcyclohexane 12.05
    cyclooctane 9.14
    cyclopentanol 150.23
    tetrahydropyran 905.42
    tert-amyl methyl ether 200.3
    2,5,8-trioxanonane 291.38
    1-hexene 82.1
    2-isopropoxyethanol 161.69
    2,2,2-trifluoroethanol 30.93
    methyl butyrate 258.2

    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