Benzoic acid, 2-[[[3-(4-hydroxy-4-methylpentyl)-3-cyclohexen-1-yl]methylene]amino]-, methyl ester

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  • Identifiers

    CAS number
    68039-34-9

    Molecular formula
    C21H29NO3

    SMILES
    CC(C)(CCCC1=CCCC(C1)C=NC2=CC=CC=C2C(=O)OC)O

    Safety labels

  • Odor profile

    Fragrance
    Floral 86.46%
    Fresh 70.52%
    Sweet 66.31%
    Lily 58.64%
    Neroli 47.27%
    Green 45.14%
    Muguet 44.39%
    Citrus 40.52%
    Rose 36.48%
    Aldehydic 34.43%

     

    Flavor
    Floral 50.9%
    Fruity 39.06%
    Herbal 33.39%
    Bitter 31.45%
    Woody 28.08%
    Mild 24.09%
    Sweet 24.08%
    Tropical 23.78%
    Green 21.41%
    Oily 20.78%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    7.66 (neutral)

    Molecular weight
    343.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    488°C

    Flash point

    • 204.23 ˚C est.

  • Synonyms

    • Methyl N-((3-(4-hydroxy-4-methylpentyl)-3-cyclohexen-1-yl)methylene)anthranilate
    • EINECS 268-252-6
    • Benzoic acid, 2-[[[3-(4-hydroxy-4-methylpentyl)-3-cyclohexen-1-yl]methylene]amino]-, methyl ester
    • DTXSID70867445
    • Methyl 2-(((3-(4-hydroxy-4-methylpentyl)-3-cyclohexen-1-yl)methylene)amino)benzoate
    • Methyl N-((3-(4-hydroxy-4-methylpentyl)-3-cyclohexen-1-yl)methylidene)anthranilate
    • Benzoic acid, 2-(((3-(4-hydroxy-4-methylpentyl)-3-cyclohexen-1-yl)methylene)amino)-, methyl ester
    • methyl 2-[[[3-(4-hydroxy-4-methylpentyl)-3-cyclohexen-1-yl]methylene]amino]benzoate
    • RefChem:565315
    • DTXCID00815631
    • 268-252-6
    • Benzoic acid, 2-3-(4-hydroxy-4-methylpentyl)-3-cyclohexen-1-ylmethyleneamino-, methyl ester
    • 68039-34-9
    • SCHEMBL6229705
    • SHVPQYKJRHVCDY-UHFFFAOYSA-N
    • METHYL 2-({[3-(4-HYDROXY-4-METHYLPENTYL)CYCLOHEX-3-EN-1-YL]METHYLIDENE}AMINO)BENZOATE
    • NS00063709
    • 68039-34-9

  • Applications

    Benzoic acid, 2-[[[3-(4-hydroxy-4-methylpentyl)-3-cyclohexen-1-yl]methylene]amino]-, methyl ester (CAS 68039-34-9) is used in fragrance chemistry as a fragrance ingredient and fixative, helping to impart and stabilize complex aroma profiles in perfumery and cosmetic formulations. It is commonly evaluated as an intermediate in the synthesis of specialized fragrance compounds and related specialty chemicals for pharmaceutical or agricultural research. The compound may also serve as a precursor or building block in niche polymer, coating, or ink applications where odor considerations or compatibility are relevant. Regulatory status and formulation limits may apply depending on jurisdiction.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 245.25
    methanol 180.77
    isopropanol 128.18
    water 0.01
    ethyl acetate 220.25
    n-propanol 173.77
    acetone 271.65
    n-butanol 160.25
    acetonitrile 63.23
    DMF 250.18
    toluene 154.46
    isobutanol 99.75
    1,4-dioxane 289.14
    methyl acetate 161.3
    THF 815.2
    2-butanone 245.76
    n-pentanol 107.94
    sec-butanol 117.35
    n-hexane 2.42
    ethylene glycol 10.23
    NMP 174.42
    cyclohexane 6.22
    DMSO 352.02
    n-butyl acetate 105.85
    n-octanol 32.1
    chloroform 790.78
    n-propyl acetate 106.41
    acetic acid 143.21
    dichloromethane 666.92
    cyclohexanone 263.25
    propylene glycol 52.76
    isopropyl acetate 124.35
    DMAc 394.05
    2-ethoxyethanol 209.57
    isopentanol 122.91
    n-heptane 1.77
    ethyl formate 90.6
    1,2-dichloroethane 372.69
    n-hexanol 80.86
    2-methoxyethanol 324.63
    isobutyl acetate 78.15
    tetrachloromethane 28.87
    n-pentyl acetate 60.88
    transcutol 1013.37
    n-heptanol 36.1
    ethylbenzene 43.98
    MIBK 116.2
    2-propoxyethanol 228.93
    tert-butanol 109.08
    MTBE 118.85
    2-butoxyethanol 116.4
    propionic acid 81.94
    o-xylene 51.36
    formic acid 39.84
    diethyl ether 147.57
    m-xylene 70.43
    p-xylene 46.73
    chlorobenzene 158.01
    dimethyl carbonate 75.37
    n-octane 0.93
    formamide 67.97
    cyclopentanone 335.99
    2-pentanone 202.85
    anisole 122.96
    cyclopentyl methyl ether 214.0
    gamma-butyrolactone 290.32
    1-methoxy-2-propanol 289.6
    pyridine 261.59
    3-pentanone 126.64
    furfural 247.82
    n-dodecane 1.1
    diethylene glycol 131.5
    diisopropyl ether 24.32
    tert-amyl alcohol 98.02
    acetylacetone 222.98
    n-hexadecane 1.29
    acetophenone 110.74
    methyl propionate 177.6
    isopentyl acetate 104.84
    trichloroethylene 702.83
    n-nonanol 32.6
    cyclohexanol 114.96
    benzyl alcohol 119.24
    2-ethylhexanol 41.69
    isooctanol 30.66
    dipropyl ether 44.9
    1,2-dichlorobenzene 118.46
    ethyl lactate 70.18
    propylene carbonate 157.69
    n-methylformamide 102.91
    2-pentanol 83.86
    n-pentane 2.79
    1-propoxy-2-propanol 151.65
    1-methoxy-2-propyl acetate 181.69
    2-(2-methoxypropoxy) propanol 138.67
    mesitylene 28.11
    ε-caprolactone 208.46
    p-cymene 20.13
    epichlorohydrin 604.93
    1,1,1-trichloroethane 201.3
    2-aminoethanol 51.69
    morpholine-4-carbaldehyde 261.94
    sulfolane 291.35
    2,2,4-trimethylpentane 2.92
    2-methyltetrahydrofuran 332.2
    n-hexyl acetate 87.56
    isooctane 2.17
    2-(2-butoxyethoxy)ethanol 221.54
    sec-butyl acetate 79.0
    tert-butyl acetate 122.05
    decalin 4.13
    glycerin 69.94
    diglyme 394.91
    acrylic acid 63.16
    isopropyl myristate 30.96
    n-butyric acid 165.97
    acetyl acetate 105.99
    di(2-ethylhexyl) phthalate 44.11
    ethyl propionate 89.57
    nitromethane 236.15
    1,2-diethoxyethane 191.38
    benzonitrile 103.01
    trioctyl phosphate 26.27
    1-bromopropane 168.56
    gamma-valerolactone 414.34
    n-decanol 22.11
    triethyl phosphate 40.09
    4-methyl-2-pentanol 49.01
    propionitrile 83.57
    vinylene carbonate 133.31
    1,1,2-trichlorotrifluoroethane 327.05
    DMS 86.77
    cumene 24.84
    2-octanol 19.85
    2-hexanone 106.77
    octyl acetate 41.88
    limonene 28.52
    1,2-dimethoxyethane 259.84
    ethyl orthosilicate 41.36
    tributyl phosphate 34.28
    diacetone alcohol 170.81
    N,N-dimethylaniline 69.84
    acrylonitrile 95.9
    aniline 177.98
    1,3-propanediol 117.53
    bromobenzene 162.75
    dibromomethane 352.11
    1,1,2,2-tetrachloroethane 572.38
    2-methyl-cyclohexyl acetate 71.6
    tetrabutyl urea 43.84
    diisobutyl methanol 23.19
    2-phenylethanol 102.81
    styrene 62.37
    dioctyl adipate 59.81
    dimethyl sulfate 103.97
    ethyl butyrate 77.05
    methyl lactate 98.98
    butyl lactate 72.95
    diethyl carbonate 52.22
    propanediol butyl ether 117.63
    triethyl orthoformate 62.99
    p-tert-butyltoluene 19.93
    methyl 4-tert-butylbenzoate 90.67
    morpholine 438.64
    tert-butylamine 45.73
    n-dodecanol 15.07
    dimethoxymethane 321.68
    ethylene carbonate 111.24
    cyrene 118.27
    2-ethoxyethyl acetate 134.25
    2-ethylhexyl acetate 74.93
    1,2,4-trichlorobenzene 149.23
    4-methylpyridine 270.95
    dibutyl ether 40.85
    2,6-dimethyl-4-heptanol 23.19
    DEF 165.75
    dimethyl isosorbide 221.31
    tetrachloroethylene 249.03
    eugenol 98.59
    triacetin 116.28
    span 80 103.44
    1,4-butanediol 39.74
    1,1-dichloroethane 317.02
    2-methyl-1-pentanol 90.82
    methyl formate 80.27
    2-methyl-1-butanol 114.46
    n-decane 2.02
    butyronitrile 108.66
    3,7-dimethyl-1-octanol 38.7
    1-chlorooctane 18.23
    1-chlorotetradecane 5.74
    n-nonane 1.57
    undecane 1.44
    tert-butylcyclohexane 3.53
    cyclooctane 1.88
    cyclopentanol 101.25
    tetrahydropyran 326.84
    tert-amyl methyl ether 83.6
    2,5,8-trioxanonane 250.84
    1-hexene 21.45
    2-isopropoxyethanol 143.02
    2,2,2-trifluoroethanol 30.45
    methyl butyrate 117.84

    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