N-(2-(4-(((2E)-5-(3,3-Dimethyl-2-oxiranyl)-4-hydroxy-3-methyl-2-penten-1-yl)oxy)phenyl)ethyl)benzamide

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  • Identifiers

    CAS number
    139165-01-8

    Molecular formula
    C25H31NO4

    SMILES
    C/C(=C\COC1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2)/C(CC3C(O3)(C)C)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 31.8%
    Fruity 31.4%
    Savory 30.94%
    Cooling 28.17%
    Grape 27.15%
    Grapefruit 26.58%
    Sweet 26.29%
    Mint 24.41%
    Citrus 23.34%
    Meaty 22.44%

     

    Flavor
    Bitter 51.52%
    Fruity 36.26%
    Odorless 26.09%
    Mild 24.75%
    Sweet 23.51%
    Floral 23.12%
    Orange flower 19.61%
    Petitgrain 19.51%
    Orange blossom 19.36%
    Heather 19.35%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.1

    pKa est.
    7.29 (neutral)

    Molecular weight
    409.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    815°C

    Melting point expt.

    • 146 - 149 °C

    Flash point

    • 204.51 ˚C est.

  • Synonyms

    • 139165-01-8
    • DTXSID701112661
    • N-(2-(4-(((2E)-5-(3,3-Dimethyl-2-oxiranyl)-4-hydroxy-3-methyl-2-penten-1-yl)oxy)phenyl)ethyl)benzamide
    • N-[2-[4-[[(2E)-5-(3,3-Dimethyl-2-oxiranyl)-4-hydroxy-3-methyl-2-penten-1-yl]oxy]phenyl]ethyl]benzamide
    • RefChem:1090930
    • DTXCID701544266
    • Severin
    • Severine
    • Acidissiminol epoxide
    • N-[2-[4-[(E)-5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-enoxy]phenyl]ethyl]benzamide
    • N-[2-(4-{[(2E)-5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-en-1-yl]oxy}phenyl)ethyl]benzamide
    • Severinia
    • SCHEMBL29576710
    • CHEBI:175287
    • QQKKFVXSQXUHPI-NBVRZTHBSA-N
    • Benzamide, N-[2-[4-[[5-(3,3-dimethyloxiranyl)-4-hydroxy-3-methyl-2-pentenyl]oxy]phenyl]ethyl]-
    • N-[2-(4-([(2E)-5-(3,3-Dimethyl-2-oxiranyl)-4-hydroxy-3-methyl-2-pentenyl]oxy)phenyl)ethyl]benzamide #
    • 139165-01-8

  • Applications

    Chemical name: N-(2-(4-(((2E)-5-(3,3-Dimethyl-2-oxiranyl)-4-hydroxy-3-methyl-2-penten-1-yl)oxy)phenyl)ethyl)benzamide; CAS 139165-01-8. This compound is primarily of interest as an intermediate in fragrance chemistry and as an odorant or fixative component in perfumery, cosmetics/personal care, and related household products. It can also function as a functional building block or reactive intermediate for polymer/plastics and coatings/inks formulations, owing to its aromatic framework and epoxide moiety. Its use is typically formulation- and regulation-dependent, and may be subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10.56
    methanol 11.97
    isopropanol 5.74
    water 0.01
    ethyl acetate 4.51
    n-propanol 8.69
    acetone 9.48
    n-butanol 7.32
    acetonitrile 2.91
    DMF 7.51
    toluene 3.0
    isobutanol 4.11
    1,4-dioxane 20.61
    methyl acetate 5.99
    THF 67.58
    2-butanone 14.47
    n-pentanol 9.0
    sec-butanol 6.75
    n-hexane 0.14
    ethylene glycol 1.21
    NMP 5.88
    cyclohexane 0.29
    DMSO 40.91
    n-butyl acetate 2.99
    n-octanol 3.73
    chloroform 40.42
    n-propyl acetate 3.99
    acetic acid 15.11
    dichloromethane 28.57
    cyclohexanone 15.29
    propylene glycol 4.2
    isopropyl acetate 3.49
    DMAc 35.48
    2-ethoxyethanol 25.13
    isopentanol 5.7
    n-heptane 0.19
    ethyl formate 4.11
    1,2-dichloroethane 10.46
    n-hexanol 4.49
    2-methoxyethanol 20.85
    isobutyl acetate 3.35
    tetrachloromethane 1.72
    n-pentyl acetate 4.21
    transcutol 59.43
    n-heptanol 3.76
    ethylbenzene 1.65
    MIBK 5.05
    2-propoxyethanol 17.47
    tert-butanol 5.28
    MTBE 5.26
    2-butoxyethanol 14.0
    propionic acid 5.56
    o-xylene 1.46
    formic acid 6.38
    diethyl ether 3.85
    m-xylene 1.28
    p-xylene 1.87
    chlorobenzene 3.97
    dimethyl carbonate 2.3
    n-octane 0.11
    formamide 7.69
    cyclopentanone 13.15
    2-pentanone 7.01
    anisole 6.69
    cyclopentyl methyl ether 5.13
    gamma-butyrolactone 9.5
    1-methoxy-2-propanol 15.87
    pyridine 17.38
    3-pentanone 5.61
    furfural 11.45
    n-dodecane 0.14
    diethylene glycol 8.33
    diisopropyl ether 0.75
    tert-amyl alcohol 6.07
    acetylacetone 8.42
    n-hexadecane 0.16
    acetophenone 6.58
    methyl propionate 3.91
    isopentyl acetate 4.26
    trichloroethylene 27.95
    n-nonanol 4.59
    cyclohexanol 4.69
    benzyl alcohol 7.54
    2-ethylhexanol 2.48
    isooctanol 3.24
    dipropyl ether 2.86
    1,2-dichlorobenzene 3.78
    ethyl lactate 3.62
    propylene carbonate 4.29
    n-methylformamide 4.32
    2-pentanol 3.1
    n-pentane 0.11
    1-propoxy-2-propanol 11.39
    1-methoxy-2-propyl acetate 7.51
    2-(2-methoxypropoxy) propanol 15.7
    mesitylene 0.63
    ε-caprolactone 11.25
    p-cymene 0.97
    epichlorohydrin 27.82
    1,1,1-trichloroethane 6.9
    2-aminoethanol 4.72
    morpholine-4-carbaldehyde 12.21
    sulfolane 13.7
    2,2,4-trimethylpentane 0.16
    2-methyltetrahydrofuran 12.88
    n-hexyl acetate 6.13
    isooctane 0.07
    2-(2-butoxyethoxy)ethanol 21.64
    sec-butyl acetate 3.14
    tert-butyl acetate 4.59
    decalin 0.19
    glycerin 5.87
    diglyme 38.87
    acrylic acid 5.32
    isopropyl myristate 2.8
    n-butyric acid 8.12
    acetyl acetate 3.76
    di(2-ethylhexyl) phthalate 3.72
    ethyl propionate 3.31
    nitromethane 15.42
    1,2-diethoxyethane 11.75
    benzonitrile 4.3
    trioctyl phosphate 2.2
    1-bromopropane 5.04
    gamma-valerolactone 25.13
    n-decanol 3.06
    triethyl phosphate 3.1
    4-methyl-2-pentanol 2.11
    propionitrile 3.24
    vinylene carbonate 4.71
    1,1,2-trichlorotrifluoroethane 25.32
    DMS 3.33
    cumene 1.12
    2-octanol 2.07
    2-hexanone 8.32
    octyl acetate 3.63
    limonene 1.37
    1,2-dimethoxyethane 31.41
    ethyl orthosilicate 3.42
    tributyl phosphate 2.63
    diacetone alcohol 9.15
    N,N-dimethylaniline 4.19
    acrylonitrile 4.07
    aniline 4.83
    1,3-propanediol 8.62
    bromobenzene 4.0
    dibromomethane 13.18
    1,1,2,2-tetrachloroethane 25.13
    2-methyl-cyclohexyl acetate 4.55
    tetrabutyl urea 4.43
    diisobutyl methanol 1.53
    2-phenylethanol 6.17
    styrene 2.04
    dioctyl adipate 5.17
    dimethyl sulfate 4.36
    ethyl butyrate 3.28
    methyl lactate 4.21
    butyl lactate 4.82
    diethyl carbonate 2.42
    propanediol butyl ether 10.6
    triethyl orthoformate 4.3
    p-tert-butyltoluene 0.91
    methyl 4-tert-butylbenzoate 7.63
    morpholine 28.36
    tert-butylamine 1.87
    n-dodecanol 2.04
    dimethoxymethane 10.84
    ethylene carbonate 3.79
    cyrene 12.03
    2-ethoxyethyl acetate 8.62
    2-ethylhexyl acetate 3.02
    1,2,4-trichlorobenzene 5.5
    4-methylpyridine 8.27
    dibutyl ether 4.02
    2,6-dimethyl-4-heptanol 1.53
    DEF 5.79
    dimethyl isosorbide 16.61
    tetrachloroethylene 11.4
    eugenol 8.84
    triacetin 8.78
    span 80 10.89
    1,4-butanediol 4.86
    1,1-dichloroethane 8.02
    2-methyl-1-pentanol 7.63
    methyl formate 3.08
    2-methyl-1-butanol 5.25
    n-decane 0.26
    butyronitrile 4.36
    3,7-dimethyl-1-octanol 3.48
    1-chlorooctane 1.6
    1-chlorotetradecane 0.59
    n-nonane 0.19
    undecane 0.18
    tert-butylcyclohexane 0.17
    cyclooctane 0.1
    cyclopentanol 4.68
    tetrahydropyran 18.31
    tert-amyl methyl ether 4.19
    2,5,8-trioxanonane 27.42
    1-hexene 0.96
    2-isopropoxyethanol 14.6
    2,2,2-trifluoroethanol 3.89
    methyl butyrate 4.72

    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