Methyl 2-((1-hydroxy-3-phenylbutyl)amino)benzoate

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  • Identifiers

    CAS number
    144761-91-1

    Molecular formula
    C18H21NO3

    SMILES
    CC(CC(NC1=CC=CC=C1C(=O)OC)O)C2=CC=CC=C2

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 49.01%
    Grape 48.97%
    Fruity 39.47%
    Citrus 36.72%
    Sweet 34.38%
    Grapefruit 32.55%
    Neroli 29.66%
    Fresh 26.68%
    Balsamic 25.43%
    Odorless 25.26%

     

    Flavor
    Bitter 46.1%
    Fruity 41.55%
    Mild 30.9%
    Odorless 28.79%
    Floral 24.54%
    Sweet 24.45%
    Herbal 20.77%
    Heather 19.82%
    Orange blossom 19.76%
    Butyric 19.68%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    6.77 (neutral)

    Molecular weight
    299.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    444°C

    Flash point

    • 188.79 ˚C est.

  • Synonyms

    • 144761-91-1
    • Methyl 2-((1-hydroxy-3-phenylbutyl)amino)benzoate
    • UNII-ORC6IV30FS
    • ORC6IV30FS
    • METHYL 2-[(1-HYDROXY-3-PHENYLBUTYL)AMINO]BENZOATE
    • DTXSID7051343
    • Benzoic acid, 2-((1-hydroxy-3-phenylbutyl)amino)-, methyl ester
    • Benzoic acid, 2-[(1-hydroxy-3-phenylbutyl)amino], methyl ester
    • Benzoic acid, 2-[(1-hydroxy-3-phenylbutyl)amino]-, methyl ester
    • Benzoicacid,2-[(1-hydroxy-3-phenylbutyl)amino],methylester
    • BENZOIC ACID, 2-((1-HYDROXY-3-PHENYLBUTYL)AMINO), METHYL ESTER
    • SCHEMBL9180784
    • DTXCID8029945
    • AEARHBYNCLPVFQ-UHFFFAOYSA-N
    • Q27285801

  • Applications

    Methyl 2-((1-hydroxy-3-phenylbutyl)amino)benzoate is primarily used as an organic intermediate, serving as a building block for the synthesis of amine-containing compounds and other fine chemicals; in practice it is considered a chiral amine precursor for pharmaceutical research and development. It may also be evaluated for applications in fragrance and cosmetic formulation as an intermediate, and can serve as a starting material for specialty polymers, coatings, or inks where aryl-amine functionality is required; depending on regulatory constraints and formulation limits, it may also appear as a precursor for niche products in the chemical sector.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 66.91
    methanol 141.45
    isopropanol 24.71
    water 0.07
    ethyl acetate 48.51
    n-propanol 50.16
    acetone 170.86
    n-butanol 33.6
    acetonitrile 23.28
    DMF 410.46
    toluene 11.98
    isobutanol 24.07
    1,4-dioxane 97.03
    methyl acetate 49.45
    THF 337.44
    2-butanone 79.08
    n-pentanol 25.14
    sec-butanol 19.37
    n-hexane 0.18
    ethylene glycol 15.3
    NMP 232.67
    cyclohexane 0.34
    DMSO 646.73
    n-butyl acetate 23.02
    n-octanol 7.66
    chloroform 102.84
    n-propyl acetate 24.9
    acetic acid 82.95
    dichloromethane 107.66
    cyclohexanone 128.77
    propylene glycol 38.91
    isopropyl acetate 25.05
    DMAc 353.46
    2-ethoxyethanol 67.78
    isopentanol 24.01
    n-heptane 0.27
    ethyl formate 27.44
    1,2-dichloroethane 93.69
    n-hexanol 19.74
    2-methoxyethanol 170.5
    isobutyl acetate 16.77
    tetrachloromethane 4.18
    n-pentyl acetate 14.23
    transcutol 165.61
    n-heptanol 11.79
    ethylbenzene 5.34
    MIBK 35.43
    2-propoxyethanol 65.11
    tert-butanol 32.16
    MTBE 17.07
    2-butoxyethanol 37.16
    propionic acid 42.26
    o-xylene 7.32
    formic acid 43.8
    diethyl ether 16.92
    m-xylene 8.51
    p-xylene 7.38
    chlorobenzene 26.06
    dimethyl carbonate 46.7
    n-octane 0.2
    formamide 92.73
    cyclopentanone 277.67
    2-pentanone 65.47
    anisole 25.4
    cyclopentyl methyl ether 58.24
    gamma-butyrolactone 243.33
    1-methoxy-2-propanol 109.41
    pyridine 72.16
    3-pentanone 44.91
    furfural 126.95
    n-dodecane 0.3
    diethylene glycol 64.8
    diisopropyl ether 3.57
    tert-amyl alcohol 21.79
    acetylacetone 97.07
    n-hexadecane 0.36
    acetophenone 34.48
    methyl propionate 63.84
    isopentyl acetate 22.72
    trichloroethylene 182.65
    n-nonanol 8.34
    cyclohexanol 24.58
    benzyl alcohol 31.48
    2-ethylhexanol 10.61
    isooctanol 10.1
    dipropyl ether 10.05
    1,2-dichlorobenzene 24.17
    ethyl lactate 25.19
    propylene carbonate 73.75
    n-methylformamide 120.68
    2-pentanol 12.93
    n-pentane 0.12
    1-propoxy-2-propanol 39.8
    1-methoxy-2-propyl acetate 46.23
    2-(2-methoxypropoxy) propanol 38.19
    mesitylene 4.63
    ε-caprolactone 82.18
    p-cymene 5.05
    epichlorohydrin 264.4
    1,1,1-trichloroethane 31.96
    2-aminoethanol 44.33
    morpholine-4-carbaldehyde 149.41
    sulfolane 311.11
    2,2,4-trimethylpentane 0.41
    2-methyltetrahydrofuran 87.66
    n-hexyl acetate 19.12
    isooctane 0.32
    2-(2-butoxyethoxy)ethanol 48.93
    sec-butyl acetate 16.16
    tert-butyl acetate 30.39
    decalin 0.63
    glycerin 66.76
    diglyme 107.98
    acrylic acid 45.18
    isopropyl myristate 8.22
    n-butyric acid 51.59
    acetyl acetate 29.89
    di(2-ethylhexyl) phthalate 13.89
    ethyl propionate 24.07
    nitromethane 184.47
    1,2-diethoxyethane 29.24
    benzonitrile 26.27
    trioctyl phosphate 9.14
    1-bromopropane 16.35
    gamma-valerolactone 234.95
    n-decanol 6.3
    triethyl phosphate 15.54
    4-methyl-2-pentanol 9.73
    propionitrile 22.66
    vinylene carbonate 60.05
    1,1,2-trichlorotrifluoroethane 144.5
    DMS 30.91
    cumene 4.46
    2-octanol 6.02
    2-hexanone 32.14
    octyl acetate 11.47
    limonene 7.37
    1,2-dimethoxyethane 97.63
    ethyl orthosilicate 13.8
    tributyl phosphate 10.32
    diacetone alcohol 56.45
    N,N-dimethylaniline 18.77
    acrylonitrile 40.29
    aniline 31.7
    1,3-propanediol 59.81
    bromobenzene 21.18
    dibromomethane 44.64
    1,1,2,2-tetrachloroethane 142.0
    2-methyl-cyclohexyl acetate 22.14
    tetrabutyl urea 17.17
    diisobutyl methanol 6.42
    2-phenylethanol 27.42
    styrene 6.89
    dioctyl adipate 17.93
    dimethyl sulfate 102.35
    ethyl butyrate 19.71
    methyl lactate 52.79
    butyl lactate 21.53
    diethyl carbonate 15.4
    propanediol butyl ether 31.56
    triethyl orthoformate 18.09
    p-tert-butyltoluene 4.72
    methyl 4-tert-butylbenzoate 36.01
    morpholine 139.91
    tert-butylamine 9.23
    n-dodecanol 4.55
    dimethoxymethane 193.81
    ethylene carbonate 46.53
    cyrene 57.14
    2-ethoxyethyl acetate 30.82
    2-ethylhexyl acetate 16.48
    1,2,4-trichlorobenzene 35.47
    4-methylpyridine 53.67
    dibutyl ether 7.7
    2,6-dimethyl-4-heptanol 6.42
    DEF 77.79
    dimethyl isosorbide 72.78
    tetrachloroethylene 63.06
    eugenol 35.83
    triacetin 33.2
    span 80 29.6
    1,4-butanediol 21.01
    1,1-dichloroethane 49.77
    2-methyl-1-pentanol 19.99
    methyl formate 80.34
    2-methyl-1-butanol 23.52
    n-decane 0.5
    butyronitrile 21.18
    3,7-dimethyl-1-octanol 8.54
    1-chlorooctane 3.8
    1-chlorotetradecane 1.5
    n-nonane 0.37
    undecane 0.38
    tert-butylcyclohexane 0.61
    cyclooctane 0.16
    cyclopentanol 41.8
    tetrahydropyran 64.74
    tert-amyl methyl ether 15.31
    2,5,8-trioxanonane 70.52
    1-hexene 1.95
    2-isopropoxyethanol 41.62
    2,2,2-trifluoroethanol 28.84
    methyl butyrate 33.08

    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