Methyl 2-[[(2,4-dimethyl-3-cyclohexen-1-yl)methylene]amino]benzoate

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  • Identifiers

    CAS number
    68845-02-3

    Molecular formula
    C17H21NO2

    SMILES
    CC1C=C(CCC1C=NC2=CC=CC=C2C(=O)OC)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 87.76%
    Fresh 69.16%
    Floral 55.07%
    Leafy 52.57%
    Aldehydic 45.78%
    Cortex 43.9%
    Citrus 40.71%
    Sweet 39.09%
    Herbal 37.62%
    Ozone 35.62%

     

    Flavor
    Fruity 41.22%
    Bitter 35.48%
    Floral 30.45%
    Herbal 27.9%
    Sweet 22.95%
    Balsam 21.36%
    Orange flower 21.18%
    Powdery 21.09%
    Petitgrain 20.59%
    Heather 20.45%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    6.62 (neutral)

    Molecular weight
    271.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    372°C

    Flash point

    • 177.88 ˚C est.

  • Synonyms

    • 68845-02-3
    • Benzoic acid, 2-(((2,4-dimethyl-3-cyclohexen-1-yl)methylene)amino)-, methyl ester
    • Methyl 2-(((2,4-dimethyl-3-cyclohexen-1-yl)methylene)amino)benzoate
    • Methyl 2-[[(2,4-dimethyl-3-cyclohexen-1-yl)methylene]amino]benzoate
    • Benzoic acid, 2-[[(2,4-dimethyl-3-cyclohexen-1-yl)methylene]amino]-, methyl ester
    • Triplal / Methyl anthranilate schiff base
    • EINECS 272-449-2
    • SCHEMBL1401367
    • SCHEMBL4441403
    • SCHEMBL6231232
    • DTXSID9052422
    • GZMGSIZLVIFVKF-UHFFFAOYSA-N
    • N-(2,4-Dimethyl-3-cyclohexenyl)methylideneanthranilic acid, methyl ester
    • NS00061429
    • 2,4-ivy carbaldehyde / methyl anthranilate schiff's base
    • Benzoic acid,2-[[(2,4-dimethyl-3-cyclohexen-1-yl)methylene]amino]-,methyl ester
    • METHYL 2-{[(2,4-DIMETHYLCYCLOHEX-3-EN-1-YL)METHYLIDENE]AMINO}BENZOATE
    • 272-449-2

  • Applications

    Methyl 2-[[(2,4-dimethyl-3-cyclohexen-1-yl)methylene]amino]benzoate, CAS 68845-02-3, is commonly evaluated for use as a fragrance ingredient and can function as an intermediate in the synthesis of aroma compounds; it is often employed as an odorant or scent modifier and may act as a fixative in perfumery formulations. It may also be incorporated into cosmetics and personal care products as a fragrance component; it can be used in household cleaning products and other consumer goods as a fragrance additive; in industrial settings, it may serve as a precursor or additive to odorize polymers, coatings, or inks. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 257.67
    methanol 194.92
    isopropanol 164.06
    water 0.01
    ethyl acetate 756.5
    n-propanol 251.47
    acetone 618.57
    n-butanol 242.04
    acetonitrile 300.18
    DMF 703.1
    toluene 918.02
    isobutanol 169.35
    1,4-dioxane 767.02
    methyl acetate 544.65
    THF 1107.06
    2-butanone 670.67
    n-pentanol 138.51
    sec-butanol 192.52
    n-hexane 8.3
    ethylene glycol 23.77
    NMP 439.42
    cyclohexane 29.92
    DMSO 555.36
    n-butyl acetate 230.44
    n-octanol 25.51
    chloroform 2320.04
    n-propyl acetate 225.99
    acetic acid 209.49
    dichloromethane 2299.08
    cyclohexanone 737.2
    propylene glycol 72.39
    isopropyl acetate 335.43
    DMAc 683.92
    2-ethoxyethanol 293.51
    isopentanol 215.74
    n-heptane 4.04
    ethyl formate 187.62
    1,2-dichloroethane 1629.62
    n-hexanol 129.46
    2-methoxyethanol 561.69
    isobutyl acetate 130.95
    tetrachloromethane 105.16
    n-pentyl acetate 101.03
    transcutol 1523.16
    n-heptanol 43.89
    ethylbenzene 139.03
    MIBK 259.03
    2-propoxyethanol 311.79
    tert-butanol 197.18
    MTBE 302.37
    2-butoxyethanol 140.09
    propionic acid 163.24
    o-xylene 206.58
    formic acid 52.18
    diethyl ether 531.42
    m-xylene 295.63
    p-xylene 145.92
    chlorobenzene 673.74
    dimethyl carbonate 243.35
    n-octane 1.67
    formamide 150.58
    cyclopentanone 808.94
    2-pentanone 557.97
    anisole 337.17
    cyclopentyl methyl ether 563.5
    gamma-butyrolactone 665.25
    1-methoxy-2-propanol 410.29
    pyridine 1084.36
    3-pentanone 433.45
    furfural 633.83
    n-dodecane 1.56
    diethylene glycol 220.88
    diisopropyl ether 82.92
    tert-amyl alcohol 184.54
    acetylacetone 579.33
    n-hexadecane 1.99
    acetophenone 267.23
    methyl propionate 600.88
    isopentyl acetate 215.16
    trichloroethylene 2906.41
    n-nonanol 28.14
    cyclohexanol 275.26
    benzyl alcohol 269.99
    2-ethylhexanol 65.38
    isooctanol 40.78
    dipropyl ether 87.87
    1,2-dichlorobenzene 444.61
    ethyl lactate 99.17
    propylene carbonate 317.45
    n-methylformamide 270.16
    2-pentanol 155.82
    n-pentane 10.29
    1-propoxy-2-propanol 200.13
    1-methoxy-2-propyl acetate 340.22
    2-(2-methoxypropoxy) propanol 179.87
    mesitylene 107.83
    ε-caprolactone 530.34
    p-cymene 44.45
    epichlorohydrin 1702.8
    1,1,1-trichloroethane 832.42
    2-aminoethanol 89.29
    morpholine-4-carbaldehyde 574.46
    sulfolane 631.13
    2,2,4-trimethylpentane 8.28
    2-methyltetrahydrofuran 709.51
    n-hexyl acetate 129.46
    isooctane 6.85
    2-(2-butoxyethoxy)ethanol 282.08
    sec-butyl acetate 169.44
    tert-butyl acetate 300.46
    decalin 13.65
    glycerin 98.92
    diglyme 572.05
    acrylic acid 147.98
    isopropyl myristate 45.91
    n-butyric acid 291.78
    acetyl acetate 305.39
    di(2-ethylhexyl) phthalate 62.65
    ethyl propionate 225.13
    nitromethane 579.14
    1,2-diethoxyethane 377.2
    benzonitrile 315.16
    trioctyl phosphate 34.54
    1-bromopropane 658.96
    gamma-valerolactone 920.92
    n-decanol 21.61
    triethyl phosphate 68.24
    4-methyl-2-pentanol 86.51
    propionitrile 282.34
    vinylene carbonate 304.76
    1,1,2-trichlorotrifluoroethane 639.54
    DMS 196.35
    cumene 62.91
    2-octanol 24.55
    2-hexanone 220.84
    octyl acetate 59.89
    limonene 63.12
    1,2-dimethoxyethane 452.33
    ethyl orthosilicate 66.0
    tributyl phosphate 48.48
    diacetone alcohol 301.03
    N,N-dimethylaniline 149.49
    acrylonitrile 388.12
    aniline 698.5
    1,3-propanediol 183.63
    bromobenzene 770.73
    dibromomethane 1314.81
    1,1,2,2-tetrachloroethane 2002.06
    2-methyl-cyclohexyl acetate 115.45
    tetrabutyl urea 60.82
    diisobutyl methanol 39.63
    2-phenylethanol 209.15
    styrene 226.2
    dioctyl adipate 86.73
    dimethyl sulfate 281.65
    ethyl butyrate 146.29
    methyl lactate 183.8
    butyl lactate 93.39
    diethyl carbonate 106.39
    propanediol butyl ether 117.52
    triethyl orthoformate 101.34
    p-tert-butyltoluene 45.32
    methyl 4-tert-butylbenzoate 139.55
    morpholine 1104.38
    tert-butylamine 107.63
    n-dodecanol 16.81
    dimethoxymethane 703.77
    ethylene carbonate 251.87
    cyrene 168.04
    2-ethoxyethyl acetate 248.98
    2-ethylhexyl acetate 155.51
    1,2,4-trichlorobenzene 527.69
    4-methylpyridine 1049.8
    dibutyl ether 56.26
    2,6-dimethyl-4-heptanol 39.63
    DEF 517.43
    dimethyl isosorbide 325.75
    tetrachloroethylene 896.17
    eugenol 148.36
    triacetin 158.35
    span 80 123.93
    1,4-butanediol 58.61
    1,1-dichloroethane 1333.4
    2-methyl-1-pentanol 150.99
    methyl formate 202.95
    2-methyl-1-butanol 214.42
    n-decane 2.45
    butyronitrile 270.09
    3,7-dimethyl-1-octanol 47.44
    1-chlorooctane 23.73
    1-chlorotetradecane 9.64
    n-nonane 2.04
    undecane 1.9
    tert-butylcyclohexane 10.94
    cyclooctane 7.5
    cyclopentanol 194.98
    tetrahydropyran 883.26
    tert-amyl methyl ether 205.01
    2,5,8-trioxanonane 345.91
    1-hexene 64.31
    2-isopropoxyethanol 193.71
    2,2,2-trifluoroethanol 65.23
    methyl butyrate 265.74

    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