Benzoic acid, 2-((2-methylundecylidene)amino)-, methyl ester

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  • Identifiers

    CAS number
    67800-80-0

    Molecular formula
    C20H31NO2

    SMILES
    CCCCCCCCCC(C)C=NC1=CC=CC=C1C(=O)OC

  • Odor profile

    Fragrance
    Floral 75.02%
    Fresh 65.16%
    Waxy 55.89%
    Sweet 53.44%
    Citrus 50.79%
    Green 46.16%
    Fatty 45.12%
    Aldehydic 44.75%
    Neroli 43.03%
    Lily 41.92%

     

    Flavor
    Herbal 44.66%
    Woody 24.44%
    Warm 21.49%
    Bland 21.22%
    Oily 21.02%
    Jasmin 20.69%
    Mild 20.54%
    Lovage 19.46%
    Low 19.21%
    Diterpene 19.19%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    6.6

    pKa est.
    6.75 (neutral)

    Molecular weight
    317.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    401°C

    Flash point

    • 188.85 ˚C est.

  • Synonyms

    • 67800-80-0
    • Benzoic acid, 2-[(2-methylundecylidene)amino]-, methyl ester
    • methyl 2-(2-methylundecylideneamino)benzoate
    • EINECS 267-104-8
    • 2-Amino-N-(2-methylundecylindene)benzoic acid, methyl ester
    • Benzoic acid, 2-((2-methylundecylidene)amino)-, methyl ester
    • Methyl o-N-(2-methylundecylidene)aminobenzoate
    • DTXSID40867331
    • Methyl 2-((2-methylundecylidene)amino)benzoate
    • methyl 2-[(2-methylundecylidene)amino]benzoate
    • SCHEMBL15953961
    • DTXCID90815524
    • JOJBHOQXBDBUST-UHFFFAOYSA-N
    • NS00012932
    • 267-104-8

  • Applications

    Benzoic acid, 2-((2-methylundecylidene)amino)-, methyl ester (CAS 67800-80-0) is an organic compound primarily used as an intermediate in the synthesis of specialty chemicals. In pharmaceutical and specialty chemical production, it often serves as a building block for more complex functional compounds. It may also be employed as a monomer or linking component in coatings, paints, and inks, providing adhesion and crosslinking properties. The compound can be considered as a precursor for fragrance and cosmetic ingredients, and may serve as an intermediate for cleaning formulations or polymer additives. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3104.36
    methanol 2065.13
    isopropanol 2795.36
    water 0.1
    ethyl acetate 7690.76
    n-propanol 3575.8
    acetone 9510.63
    n-butanol 3103.87
    acetonitrile 3905.34
    DMF 9056.98
    toluene 4795.95
    isobutanol 2717.75
    1,4-dioxane 5480.48
    methyl acetate 5205.28
    THF 8765.71
    2-butanone 7812.21
    n-pentanol 1697.45
    sec-butanol 3159.62
    n-hexane 243.21
    ethylene glycol 147.47
    NMP 7285.64
    cyclohexane 932.18
    DMSO 6652.04
    n-butyl acetate 2455.83
    n-octanol 403.61
    chloroform 13812.76
    n-propyl acetate 3146.16
    acetic acid 2129.8
    dichloromethane 16644.68
    cyclohexanone 10884.21
    propylene glycol 489.87
    isopropyl acetate 3790.67
    DMAc 6614.94
    2-ethoxyethanol 2256.36
    isopentanol 2368.87
    n-heptane 73.13
    ethyl formate 2608.41
    1,2-dichloroethane 14280.51
    n-hexanol 1090.16
    2-methoxyethanol 3879.57
    isobutyl acetate 1581.4
    tetrachloromethane 1683.04
    n-pentyl acetate 1683.78
    transcutol 5864.12
    n-heptanol 496.19
    ethylbenzene 1159.61
    MIBK 2711.08
    2-propoxyethanol 2002.27
    tert-butanol 2515.29
    MTBE 4653.83
    2-butoxyethanol 1219.8
    propionic acid 2237.85
    o-xylene 1713.98
    formic acid 345.68
    diethyl ether 5578.07
    m-xylene 1963.25
    p-xylene 1434.3
    chlorobenzene 5517.63
    dimethyl carbonate 1889.57
    n-octane 36.0
    formamide 1087.27
    cyclopentanone 10078.94
    2-pentanone 7063.03
    anisole 2327.94
    cyclopentyl methyl ether 5791.42
    gamma-butyrolactone 8491.15
    1-methoxy-2-propanol 3229.28
    pyridine 8306.31
    3-pentanone 4838.96
    furfural 5253.02
    n-dodecane 24.35
    diethylene glycol 868.33
    diisopropyl ether 1037.38
    tert-amyl alcohol 2599.06
    acetylacetone 5784.74
    n-hexadecane 31.04
    acetophenone 2108.57
    methyl propionate 5749.86
    isopentyl acetate 2130.97
    trichloroethylene 20296.3
    n-nonanol 380.13
    cyclohexanol 3849.87
    benzyl alcohol 1674.26
    2-ethylhexanol 646.45
    isooctanol 476.27
    dipropyl ether 1096.84
    1,2-dichlorobenzene 3810.82
    ethyl lactate 851.73
    propylene carbonate 3987.04
    n-methylformamide 3568.54
    2-pentanol 2258.47
    n-pentane 274.47
    1-propoxy-2-propanol 1422.89
    1-methoxy-2-propyl acetate 2303.72
    2-(2-methoxypropoxy) propanol 799.38
    mesitylene 879.72
    ε-caprolactone 6919.84
    p-cymene 364.03
    epichlorohydrin 13426.3
    1,1,1-trichloroethane 10261.66
    2-aminoethanol 690.33
    morpholine-4-carbaldehyde 4952.16
    sulfolane 9238.33
    2,2,4-trimethylpentane 151.59
    2-methyltetrahydrofuran 8654.28
    n-hexyl acetate 1805.99
    isooctane 95.18
    2-(2-butoxyethoxy)ethanol 1421.39
    sec-butyl acetate 2006.87
    tert-butyl acetate 3134.47
    decalin 236.07
    glycerin 513.69
    diglyme 3376.22
    acrylic acid 1585.32
    isopropyl myristate 464.54
    n-butyric acid 4239.37
    acetyl acetate 2980.34
    di(2-ethylhexyl) phthalate 417.15
    ethyl propionate 2860.57
    nitromethane 5845.3
    1,2-diethoxyethane 2582.05
    benzonitrile 2637.39
    trioctyl phosphate 283.43
    1-bromopropane 7241.53
    gamma-valerolactone 10074.75
    n-decanol 246.38
    triethyl phosphate 520.72
    4-methyl-2-pentanol 861.13
    propionitrile 3542.57
    vinylene carbonate 3093.38
    1,1,2-trichlorotrifluoroethane 5403.65
    DMS 1651.52
    cumene 520.45
    2-octanol 377.86
    2-hexanone 2947.34
    octyl acetate 645.06
    limonene 691.64
    1,2-dimethoxyethane 3622.21
    ethyl orthosilicate 513.38
    tributyl phosphate 390.88
    diacetone alcohol 2613.11
    N,N-dimethylaniline 1085.37
    acrylonitrile 3952.53
    aniline 4278.1
    1,3-propanediol 1426.31
    bromobenzene 6406.52
    dibromomethane 10016.73
    1,1,2,2-tetrachloroethane 16077.0
    2-methyl-cyclohexyl acetate 1011.75
    tetrabutyl urea 541.48
    diisobutyl methanol 342.96
    2-phenylethanol 1174.45
    styrene 1918.71
    dioctyl adipate 694.97
    dimethyl sulfate 2588.48
    ethyl butyrate 1558.44
    methyl lactate 1462.6
    butyl lactate 1004.06
    diethyl carbonate 861.37
    propanediol butyl ether 985.17
    triethyl orthoformate 869.52
    p-tert-butyltoluene 338.06
    methyl 4-tert-butylbenzoate 1068.4
    morpholine 8585.39
    tert-butylamine 1513.29
    n-dodecanol 173.22
    dimethoxymethane 4899.88
    ethylene carbonate 2949.59
    cyrene 979.85
    2-ethoxyethyl acetate 2431.15
    2-ethylhexyl acetate 1591.7
    1,2,4-trichlorobenzene 4500.73
    4-methylpyridine 8742.04
    dibutyl ether 908.4
    2,6-dimethyl-4-heptanol 342.96
    DEF 7380.8
    dimethyl isosorbide 1669.15
    tetrachloroethylene 8346.44
    eugenol 963.12
    triacetin 1444.55
    span 80 761.64
    1,4-butanediol 503.67
    1,1-dichloroethane 12670.56
    2-methyl-1-pentanol 1560.02
    methyl formate 2357.6
    2-methyl-1-butanol 2814.18
    n-decane 48.12
    butyronitrile 3714.17
    3,7-dimethyl-1-octanol 510.27
    1-chlorooctane 480.95
    1-chlorotetradecane 127.41
    n-nonane 47.09
    undecane 32.17
    tert-butylcyclohexane 157.47
    cyclooctane 177.75
    cyclopentanol 3328.64
    tetrahydropyran 9302.42
    tert-amyl methyl ether 2834.01
    2,5,8-trioxanonane 1509.14
    1-hexene 1293.68
    2-isopropoxyethanol 1545.55
    2,2,2-trifluoroethanol 737.52
    methyl butyrate 4160.15

    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