Tamoxifen nitrosocarbamate

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  • Identifiers

    CAS number
    104691-77-2

    Molecular formula
    C27H27ClN2O4

    SMILES
    CC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCOC(=O)N(CCCl)N=O)/C3=CC=CC=C3

  • Odor profile

    Floral 49.37%
    Fresh 35.9%
    Rose 30.27%
    Sweet 29.05%
    Balsamic 28.5%
    Citrus 27.9%
    Fruity 27.37%
    Grape 26.56%
    Odorless 25.89%
    Honey 25.86%

    Scent© AI

  • Properties

    XLogP3-AA
    7.3

    Molecular weight
    479.0 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    717°C

    Flash point est.
    241.71 ˚C

  • Synonyms

    • 104691-77-2
    • Tamoxifen nitrosocarbamate
    • N-(2-Chloroethyl)-N-nitroso-2-(4-(1,2-diphenylbutenyl)phenoxy)ethyl carbamate
    • N-Nitroso-dbpe-carbamate
    • 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl N-(2-chloroethyl)-N-nitrosocarbamate
    • Carbamic acid, (2-chloroethyl)nitroso-, 2-(4-(1,2-diphenyl-1-butenyl)phenoxy)ethyl ester, (Z)-

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8.55
    methanol 10.64
    isopropanol 4.44
    water 0.03
    ethyl acetate 19.76
    n-propanol 8.83
    acetone 40.28
    n-butanol 6.44
    acetonitrile 23.56
    DMF 53.01
    toluene 22.18
    isobutanol 5.27
    1,4-dioxane 30.34
    methyl acetate 25.32
    THF 75.74
    2-butanone 39.65
    n-pentanol 8.22
    sec-butanol 6.76
    n-hexane 0.58
    ethylene glycol 1.66
    NMP 67.47
    cyclohexane 1.05
    DMSO 61.5
    n-butyl acetate 12.23
    n-octanol 3.44
    chloroform 219.19
    n-propyl acetate 16.09
    acetic acid 20.95
    dichloromethane 306.99
    cyclohexanone 62.29
    propylene glycol 2.36
    isopropyl acetate 10.64
    DMAc 110.72
    2-ethoxyethanol 19.39
    isopentanol 4.84
    n-heptane 0.54
    ethyl formate 17.21
    1,2-dichloroethane 118.86
    n-hexanol 4.35
    2-methoxyethanol 17.95
    isobutyl acetate 8.83
    tetrachloromethane 12.01
    n-pentyl acetate 13.61
    transcutol 30.93
    n-heptanol 4.18
    ethylbenzene 9.29
    MIBK 11.67
    2-propoxyethanol 16.29
    tert-butanol 3.74
    MTBE 6.48
    2-butoxyethanol 13.37
    propionic acid 12.71
    o-xylene 9.3
    formic acid 9.95
    diethyl ether 9.77
    m-xylene 7.56
    p-xylene 11.56
    chlorobenzene 37.67
    dimethyl carbonate 19.04
    n-octane 0.41
    formamide 21.49
    cyclopentanone 81.47
    2-pentanone 24.01
    anisole 19.66
    cyclopentyl methyl ether 18.91
    gamma-butyrolactone 65.65
    1-methoxy-2-propanol 12.16
    pyridine 79.88
    3-pentanone 26.62
    furfural 70.22
    n-dodecane 0.35
    diethylene glycol 8.75
    diisopropyl ether 1.82
    tert-amyl alcohol 5.68
    acetylacetone 36.25
    n-hexadecane 0.41
    acetophenone 28.27
    methyl propionate 24.28
    isopentyl acetate 10.23
    trichloroethylene 291.25
    n-nonanol 4.03
    cyclohexanol 8.34
    benzyl alcohol 21.08
    2-ethylhexanol 3.9
    isooctanol 3.74
    dipropyl ether 7.27
    1,2-dichlorobenzene 35.13
    ethyl lactate 10.05
    propylene carbonate 26.32
    n-methylformamide 25.43
    2-pentanol 3.74
    n-pentane 0.39
    1-propoxy-2-propanol 10.84
    1-methoxy-2-propyl acetate 15.8
    2-(2-methoxypropoxy) propanol 13.24
    mesitylene 3.12
    ε-caprolactone 40.97
    p-cymene 3.79
    epichlorohydrin 130.49
    1,1,1-trichloroethane 57.54
    2-aminoethanol 4.37
    morpholine-4-carbaldehyde 48.54
    sulfolane 84.06
    2,2,4-trimethylpentane 0.32
    2-methyltetrahydrofuran 29.97
    n-hexyl acetate 10.68
    isooctane 0.13
    2-(2-butoxyethoxy)ethanol 15.11
    sec-butyl acetate 9.25
    tert-butyl acetate 10.15
    decalin 0.72
    glycerin 4.24
    diglyme 33.86
    acrylic acid 15.63
    isopropyl myristate 4.58
    n-butyric acid 15.42
    acetyl acetate 16.46
    di(2-ethylhexyl) phthalate 7.42
    ethyl propionate 14.94
    nitromethane 59.38
    1,2-diethoxyethane 16.14
    benzonitrile 26.61
    trioctyl phosphate 4.27
    1-bromopropane 33.71
    gamma-valerolactone 90.29
    n-decanol 3.01
    triethyl phosphate 8.28
    4-methyl-2-pentanol 2.13
    propionitrile 17.6
    vinylene carbonate 33.79
    1,1,2-trichlorotrifluoroethane 79.06
    DMS 17.5
    cumene 4.7
    2-octanol 2.99
    2-hexanone 20.53
    octyl acetate 6.34
    limonene 4.8
    1,2-dimethoxyethane 35.27
    ethyl orthosilicate 7.44
    tributyl phosphate 5.6
    diacetone alcohol 13.36
    N,N-dimethylaniline 12.99
    acrylonitrile 29.24
    aniline 21.55
    1,3-propanediol 5.8
    bromobenzene 41.6
    dibromomethane 137.93
    1,1,2,2-tetrachloroethane 164.52
    2-methyl-cyclohexyl acetate 11.22
    tetrabutyl urea 9.34
    diisobutyl methanol 2.15
    2-phenylethanol 14.18
    styrene 13.23
    dioctyl adipate 9.71
    dimethyl sulfate 37.03
    ethyl butyrate 12.09
    methyl lactate 12.79
    butyl lactate 10.84
    diethyl carbonate 8.55
    propanediol butyl ether 7.88
    triethyl orthoformate 9.3
    p-tert-butyltoluene 2.91
    methyl 4-tert-butylbenzoate 17.19
    morpholine 36.3
    tert-butylamine 2.14
    n-dodecanol 2.25
    dimethoxymethane 33.56
    ethylene carbonate 23.57
    cyrene 22.5
    2-ethoxyethyl acetate 22.21
    2-ethylhexyl acetate 8.9
    1,2,4-trichlorobenzene 45.46
    4-methylpyridine 52.26
    dibutyl ether 5.87
    2,6-dimethyl-4-heptanol 2.15
    DEF 32.18
    dimethyl isosorbide 26.93
    tetrachloroethylene 96.12
    eugenol 18.58
    triacetin 17.38
    span 80 10.5
    1,4-butanediol 4.52
    1,1-dichloroethane 70.07
    2-methyl-1-pentanol 7.34
    methyl formate 21.66
    2-methyl-1-butanol 6.16
    n-decane 0.63
    butyronitrile 13.96
    3,7-dimethyl-1-octanol 3.14
    1-chlorooctane 3.78
    1-chlorotetradecane 1.45
    n-nonane 0.51
    undecane 0.45
    tert-butylcyclohexane 0.49
    cyclooctane 0.31
    cyclopentanol 11.16
    tetrahydropyran 26.71
    tert-amyl methyl ether 6.77
    2,5,8-trioxanonane 23.07
    1-hexene 4.35
    2-isopropoxyethanol 12.8
    2,2,2-trifluoroethanol 12.43
    methyl butyrate 20.43

    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