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

Overview IFRA Request a quote

  • Identifiers

    CAS number
    67634-12-2

    Molecular formula
    C21H29NO3

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 85.96%
    Fresh 70.99%
    Sweet 68.23%
    Lily 57.45%
    Neroli 47.34%
    Green 42.63%
    Muguet 41.81%
    Citrus 41.03%
    Rose 35.74%
    Aldehydic 33.24%

     

    Flavor
    Floral 51.46%
    Fruity 38.34%
    Herbal 33.96%
    Bitter 30.94%
    Woody 28.81%
    Mild 24.38%
    Tropical 24.08%
    Sweet 24.06%
    Green 22.59%
    Balsam 21.84%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    7.78 (neutral)

    Molecular weight
    343.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    486°C

    Flash point

    • 204.68 ˚C est.

  • Synonyms

    • 67634-12-2
    • Lyral, methyl anthranilate Schiff's base
    • LYRAME C
    • Methyl 2-(((4-(4-hydroxy-4-methylpentyl)-3-cyclohexenyl)methylene)amino)benzoate
    • Methyl 2-[[[4-(4-hydroxy-4-methylpentyl)-3-cyclohexenyl]methylene]amino]benzoate
    • Benzoic acid, 2-(((4-(4-hydroxy-4-methylpentyl)-3-cyclohexen-1-yl)methylene)amino)-, methyl ester
    • DTXSID3052357
    • methyl 2-[[4-(4-hydroxy-4-methylpentyl)cyclohex-3-en-1-yl]methylideneamino]benzoate
    • Benzoic acid, 2-[[[4-(4-hydroxy-4-methylpentyl)-3-cyclohexen-1-yl]methylene]amino]-, methyl ester
    • Benzoic acid, 2-(((4-(4-hydroxy-4-methylpentyl)-3-cyclohexenyl)methylene)amino)-, methyl ester
    • Benzoic acid, 2-[[[4-(4-hydroxy-4-methylpentyl)-3-cyclohexenyl]methylene]amino]-, methyl ester
    • EINECS 266-816-6
    • Lyral/Methyl anthranilate (Schiff Base)
    • SCHEMBL2499321
    • SCHEMBL4951969
    • SCHEMBL4951983
    • DTXCID3030929
    • HNLBOCGUTPSUHX-UHFFFAOYSA-N
    • AKOS040752812
    • Methyl N-((4-(4-hydroxy-4-methylpentyl)-3-cyclohexen-1-yl)methylidene)anthranilate
    • 2-(((4-(4-Hydroxy-4-methylpentyl)-3-cyclohexen-1-yl)methylene)amino)benzoic acid, methyl ester
    • Benzoic acid, 2-((4-(4-hydroxy-4-methylpentyl)-3-cyclohexen-1-yl)methylene)amino-, methyl ester
    • NS00012908
    • methyl (E)-2-(((4-(4-hydroxy-4-methylpentyl)cyclohex-3-en-1-yl)methylene)amino)benzoate
    • 266-816-6
    • Benzoic acid, 2-4-(4-hydroxy-4-methylpentyl)-3-cyclohexen-1-ylmethyleneamino-, methyl ester

  • Applications

    Benzoic acid, 2-(((4-(4-hydroxy-4-methylpentyl)-3-cyclohexen-1-yl)methylene)amino)-, methyl ester (CAS number: 67634-12-2) is viewed as a synthetic intermediate for complex organic compounds. Real-world applications include serving as a building block for pharmaceutical and other fine chemical syntheses; evaluated for use in specialty polymers and coatings/inks as a precursor or starting material; may be considered as a fragrance ingredient or cosmetic/personal care ingredient within formulation constraints; and may have industrial utility in cleaning or manufacturing processes depending on conditions and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 240.08
    methanol 181.58
    isopropanol 130.39
    water 0.02
    ethyl acetate 262.4
    n-propanol 178.95
    acetone 302.22
    n-butanol 166.44
    acetonitrile 72.88
    DMF 265.58
    toluene 190.54
    isobutanol 101.25
    1,4-dioxane 351.51
    methyl acetate 195.92
    THF 911.24
    2-butanone 290.15
    n-pentanol 108.52
    sec-butanol 128.98
    n-hexane 2.73
    ethylene glycol 10.22
    NMP 177.11
    cyclohexane 7.9
    DMSO 390.79
    n-butyl acetate 116.09
    n-octanol 32.58
    chloroform 972.17
    n-propyl acetate 121.89
    acetic acid 152.48
    dichloromethane 799.66
    cyclohexanone 300.0
    propylene glycol 51.2
    isopropyl acetate 143.19
    DMAc 442.45
    2-ethoxyethanol 220.29
    isopentanol 125.02
    n-heptane 1.94
    ethyl formate 102.41
    1,2-dichloroethane 438.14
    n-hexanol 82.27
    2-methoxyethanol 345.17
    isobutyl acetate 84.94
    tetrachloromethane 37.58
    n-pentyl acetate 67.64
    transcutol 1109.84
    n-heptanol 38.06
    ethylbenzene 50.87
    MIBK 124.45
    2-propoxyethanol 241.58
    tert-butanol 119.34
    MTBE 135.55
    2-butoxyethanol 126.61
    propionic acid 92.13
    o-xylene 61.44
    formic acid 43.25
    diethyl ether 175.25
    m-xylene 81.83
    p-xylene 54.5
    chlorobenzene 183.46
    dimethyl carbonate 86.61
    n-octane 0.96
    formamide 81.25
    cyclopentanone 374.29
    2-pentanone 229.84
    anisole 142.04
    cyclopentyl methyl ether 241.41
    gamma-butyrolactone 325.83
    1-methoxy-2-propanol 307.27
    pyridine 320.81
    3-pentanone 148.0
    furfural 280.52
    n-dodecane 1.06
    diethylene glycol 132.1
    diisopropyl ether 26.96
    tert-amyl alcohol 110.26
    acetylacetone 255.69
    n-hexadecane 1.26
    acetophenone 124.44
    methyl propionate 207.31
    isopentyl acetate 114.76
    trichloroethylene 847.89
    n-nonanol 33.48
    cyclohexanol 126.01
    benzyl alcohol 132.25
    2-ethylhexanol 43.17
    isooctanol 32.29
    dipropyl ether 49.24
    1,2-dichlorobenzene 137.69
    ethyl lactate 74.94
    propylene carbonate 176.99
    n-methylformamide 112.64
    2-pentanol 87.84
    n-pentane 3.15
    1-propoxy-2-propanol 159.04
    1-methoxy-2-propyl acetate 199.58
    2-(2-methoxypropoxy) propanol 151.01
    mesitylene 31.79
    ε-caprolactone 240.47
    p-cymene 21.56
    epichlorohydrin 686.76
    1,1,1-trichloroethane 241.31
    2-aminoethanol 51.29
    morpholine-4-carbaldehyde 293.22
    sulfolane 322.87
    2,2,4-trimethylpentane 3.23
    2-methyltetrahydrofuran 386.94
    n-hexyl acetate 95.1
    isooctane 2.24
    2-(2-butoxyethoxy)ethanol 241.13
    sec-butyl acetate 89.78
    tert-butyl acetate 136.15
    decalin 4.51
    glycerin 71.06
    diglyme 447.91
    acrylic acid 73.04
    isopropyl myristate 32.35
    n-butyric acid 183.63
    acetyl acetate 122.21
    di(2-ethylhexyl) phthalate 46.36
    ethyl propionate 102.92
    nitromethane 274.9
    1,2-diethoxyethane 208.79
    benzonitrile 114.48
    trioctyl phosphate 27.18
    1-bromopropane 197.64
    gamma-valerolactone 469.37
    n-decanol 22.21
    triethyl phosphate 44.36
    4-methyl-2-pentanol 51.09
    propionitrile 92.82
    vinylene carbonate 152.2
    1,1,2-trichlorotrifluoroethane 376.53
    DMS 96.4
    cumene 26.83
    2-octanol 20.48
    2-hexanone 118.76
    octyl acetate 43.78
    limonene 30.47
    1,2-dimethoxyethane 298.16
    ethyl orthosilicate 45.38
    tributyl phosphate 36.2
    diacetone alcohol 184.63
    N,N-dimethylaniline 77.0
    acrylonitrile 106.19
    aniline 211.86
    1,3-propanediol 120.97
    bromobenzene 191.34
    dibromomethane 425.98
    1,1,2,2-tetrachloroethane 699.42
    2-methyl-cyclohexyl acetate 76.7
    tetrabutyl urea 45.75
    diisobutyl methanol 23.84
    2-phenylethanol 108.9
    styrene 72.91
    dioctyl adipate 63.57
    dimethyl sulfate 119.18
    ethyl butyrate 84.2
    methyl lactate 105.12
    butyl lactate 78.12
    diethyl carbonate 58.1
    propanediol butyl ether 122.95
    triethyl orthoformate 70.54
    p-tert-butyltoluene 21.14
    methyl 4-tert-butylbenzoate 98.58
    morpholine 512.44
    tert-butylamine 49.23
    n-dodecanol 14.93
    dimethoxymethane 355.29
    ethylene carbonate 127.3
    cyrene 125.96
    2-ethoxyethyl acetate 149.18
    2-ethylhexyl acetate 82.06
    1,2,4-trichlorobenzene 174.59
    4-methylpyridine 326.38
    dibutyl ether 43.71
    2,6-dimethyl-4-heptanol 23.84
    DEF 193.62
    dimethyl isosorbide 239.84
    tetrachloroethylene 308.79
    eugenol 105.87
    triacetin 129.56
    span 80 111.71
    1,4-butanediol 38.32
    1,1-dichloroethane 372.64
    2-methyl-1-pentanol 93.43
    methyl formate 89.24
    2-methyl-1-butanol 120.98
    n-decane 2.02
    butyronitrile 116.67
    3,7-dimethyl-1-octanol 39.22
    1-chlorooctane 18.69
    1-chlorotetradecane 5.7
    n-nonane 1.6
    undecane 1.41
    tert-butylcyclohexane 3.77
    cyclooctane 2.3
    cyclopentanol 108.23
    tetrahydropyran 389.13
    tert-amyl methyl ether 95.46
    2,5,8-trioxanonane 279.27
    1-hexene 23.83
    2-isopropoxyethanol 150.01
    2,2,2-trifluoroethanol 35.11
    methyl butyrate 134.79

    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