Chlorotrianisene

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  • Identifiers

    CAS number
    569-57-3

    Molecular formula
    C23H21ClO3

    SMILES
    COC1=CC=C(C=C1)C(=C(C2=CC=C(C=C2)OC)Cl)C3=CC=C(C=C3)OC

  • Odor profile

    Floral 77.52%
    Sweet 50.57%
    Fruity 44.46%
    Powdery 39.79%
    Rose 38.47%
    Balsamic 36.83%
    Spicy 35.04%
    Neroli 34.82%
    Anisic 30.79%
    Vanilla 27.2%

    Scent© AI

  • Properties

    XLogP3-AA
    6.4

    Molecular weight
    380.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    519°C

    Melting point expt.

    • 237 to 241 °F (NTP, 1992)
    • 113-114
    • 114-116 °C
    • 115 °C

    Flash point est.
    201.29 ˚C

    Solubility expt.

    • less than 0.1 mg/mL at 66 °F (NTP, 1992)
    • PRACTICALLY INSOL IN WATER; SOL IN ALCOHOL 0.28 G/100 ML; IN ETHER 3.6 G/100 ML; SOL IN GLACIAL ACETIC ACID, CARBON TETRACHLORIDE, VEGETABLE OILS
    • 1 G SOL IN 360 ML OF METHANOL, 7 ML ACETONE, 2.5 ML BENZENE, IN ABOUT 1.5 ML CHLOROFORM; PRACTICALLY INSOL IN 2,2,4-TRIMETHYLPENTANE
    • 1.99e-04 g/L

  • Synonyms

    • chlorotrianisene
    • 569-57-3
    • Chlortrianizen
    • TACE
    • Chlortrianisestrol
    • Chlorotrianisine
    • Chlorestrolo
    • Chlorotrianizen
    • Chlortrianisen
    • Chloortrianisestrol
    • Clorotrisin
    • Hormonisene
    • Khlortrianizen
    • Chlortrianisene
    • Clorestrolo
    • Merbentul
    • Anisene
    • Metace
    • Rianil
    • Chlortrianisoestrolum
    • Chlorotrisin
    • Chlortrianisenum
    • Tace-fn
    • Tri-p-anisylchloroethylene
    • Clorotrianiseno
    • Trianisestrol
    • Triagen
    • Chlorotrianisenum [INN-Latin]
    • Tris(p-methoxyphenyl)chloroethylene
    • Clorotrianiseno [INN-Spanish]
    • Chlorotrianisenum
    • Tace (pharmaceutical)
    • Chlorotris(p-methoxyphenyl)ethylene
    • NSC-10108
    • CCRIS 4769
    • Chlorotrianisene (INN)
    • Ethylene, chlorotris(p-methoxyphenyl)-
    • HSDB 3302
    • EINECS 209-318-6
    • BRN 1891845
    • CHEBI:3641
    • 1-[1-chloro-2,2-bis(4-methoxyphenyl)ethenyl]-4-methoxybenzene
    • DTXSID1021299
    • 1,1',1''-(1-Chloro-1-ethenyl-2-ylidene)-tris(4-methoxybenzene)
    • Chlorotrianisene [USP:INN:BAN]
    • Benzene, 1,1',1''-(1-chloro-1-ethenyl-2-ylidene)tris(4-methoxy)-
    • UNII-6V5034L121
    • 4,4',4''-(2-chloroethene-1,1,2-triyl)tris(methoxybenzene)
    • 1-[2-chloro-1,2-bis(4-methoxyphenyl)ethenyl]-4-methoxybenzene
    • CHLOROTRIANISENE [MI]
    • CHLOROTRIANISENE [INN]
    • CHLOROTRIANISENE [HSDB]
    • MLS000028625
    • DTXCID801299
    • CHLOROTRIANISENE [VANDF]
    • Clorotrianisene
    • 6V5034L121
    • CHLOROTRIANISENE [MART.]
    • CHLOROTRIANISENE [WHO-DD]
    • 1,1',1''-(2-chloroethene-1,1,2-triyl)tris(4-methoxybenzene)
    • 4-06-00-07650 (Beilstein Handbook Reference)
    • NSC10108
    • CHLOROTRIANISENE [ORANGE BOOK]
    • NCGC00016511-02
    • CAS-569-57-3
    • SMR000058658
    • 1,1',1''-(2-chloroethene-1,1,2-triyl)tris[4-(methyloxy)benzene]
    • Clorotrianisene [DCIT]
    • Chlorotrianisenum (INN-Latin)
    • Clorotrianiseno (INN-Spanish)
    • CHLOROTRIANISENE (MART.)
    • Chlorotrianisene (USP:INN:BAN)
    • 1,1',1''(1-Chloro-1-ethenyl-2-ylidene)tris[4-methoxybenzene]
    • Benzene, 1,1',1''-(1-chloro-1-ethenyl-2-ylidene)tris(4-methoxy-
    • Benzene, 1,1',1''-(1-chloro-1-ethenyl-2-ylidene)tris[4-methoxy-
    • SR-01000721940
    • TACE (TN)
    • 1-(2-chloro-1,2-bis(4-methoxyphenyl)ethenyl)-4-methoxybenzene
    • Chlorotrianisene [Nonsteroidal oestrogens]
    • 1,1',1''(1-Chloro-1-ethenyl-2-ylidene)tris(4-methoxybenzene)
    • Prestwick_22
    • CHLOROTRIANISEN
    • Spectrum_000136
    • Opera_ID_1728
    • Prestwick0_000757
    • Prestwick1_000757
    • Prestwick2_000757
    • Prestwick3_000757
    • Spectrum2_000704
    • Spectrum3_000343
    • Spectrum4_000954
    • Spectrum5_000711
    • Chlorotrianisene (Standard)
    • SCHEMBL8225
    • TRIANISYLCHLOROETHYLENE
    • BSPBio_000774
    • BSPBio_002005
    • KBioGR_001568
    • KBioSS_000596
    • MLS002415722
    • SPECTRUM1500181
    • SPBio_000887
    • SPBio_002713
    • BPBio1_000852
    • GTPL7146
    • CHEMBL1200761
    • HY-B2158R
    • KBio2_000596
    • KBio2_003164
    • KBio2_005732
    • KBio3_001225
    • G03CA06
    • HMS1570G16
    • HMS1920K17
    • HMS2091C20
    • HMS2097G16
    • HMS2230L03
    • HMS3371E11
    • HMS3714G16
    • BCP13708
    • HY-B2158
    • Tox21_110466
    • Tox21_202361
    • Tox21_302897
    • Benzene, 1,1',1'-(1-chloro-1-ethenyl-2-ylidene)tris(4-methoxy)-
    • CCG-40079
    • MFCD00048044
    • NSC 10108

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.32
    methanol 1.38
    isopropanol 2.21
    water 0.0
    ethyl acetate 21.34
    n-propanol 3.53
    acetone 12.87
    n-butanol 3.32
    acetonitrile 7.26
    DMF 18.37
    toluene 6.67
    isobutanol 2.56
    1,4-dioxane 40.17
    methyl acetate 18.99
    THF 104.01
    2-butanone 20.95
    n-pentanol 4.93
    sec-butanol 4.22
    n-hexane 0.82
    ethylene glycol 0.55
    NMP 21.44
    cyclohexane 1.27
    DMSO 27.72
    n-butyl acetate 15.56
    n-octanol 2.0
    chloroform 162.71
    n-propyl acetate 17.58
    acetic acid 8.85
    dichloromethane 181.78
    cyclohexanone 26.6
    propylene glycol 1.4
    isopropyl acetate 14.31
    DMAc 54.01
    2-ethoxyethanol 20.08
    isopentanol 3.54
    n-heptane 1.22
    ethyl formate 9.34
    1,2-dichloroethane 66.92
    n-hexanol 3.46
    2-methoxyethanol 14.35
    isobutyl acetate 11.09
    tetrachloromethane 8.52
    n-pentyl acetate 10.06
    transcutol 44.21
    n-heptanol 2.52
    ethylbenzene 5.72
    MIBK 10.16
    2-propoxyethanol 16.56
    tert-butanol 3.89
    MTBE 11.57
    2-butoxyethanol 9.75
    propionic acid 6.46
    o-xylene 4.52
    formic acid 1.89
    diethyl ether 16.03
    m-xylene 3.25
    p-xylene 6.3
    chlorobenzene 13.83
    dimethyl carbonate 12.86
    n-octane 0.51
    formamide 5.45
    cyclopentanone 40.21
    2-pentanone 14.61
    anisole 20.48
    cyclopentyl methyl ether 20.49
    gamma-butyrolactone 43.53
    1-methoxy-2-propanol 12.85
    pyridine 28.45
    3-pentanone 16.4
    furfural 40.91
    n-dodecane 0.39
    diethylene glycol 7.93
    diisopropyl ether 4.57
    tert-amyl alcohol 5.27
    acetylacetone 26.36
    n-hexadecane 0.47
    acetophenone 20.1
    methyl propionate 18.07
    isopentyl acetate 15.1
    trichloroethylene 150.41
    n-nonanol 2.72
    cyclohexanol 4.72
    benzyl alcohol 10.24
    2-ethylhexanol 4.28
    isooctanol 2.85
    dipropyl ether 15.74
    1,2-dichlorobenzene 19.54
    ethyl lactate 9.26
    propylene carbonate 20.74
    n-methylformamide 6.53
    2-pentanol 3.04
    n-pentane 0.48
    1-propoxy-2-propanol 14.36
    1-methoxy-2-propyl acetate 27.94
    2-(2-methoxypropoxy) propanol 14.93
    mesitylene 2.2
    ε-caprolactone 27.33
    p-cymene 4.43
    epichlorohydrin 98.29
    1,1,1-trichloroethane 46.36
    2-aminoethanol 1.61
    morpholine-4-carbaldehyde 38.59
    sulfolane 44.29
    2,2,4-trimethylpentane 0.67
    2-methyltetrahydrofuran 34.37
    n-hexyl acetate 8.13
    isooctane 0.32
    2-(2-butoxyethoxy)ethanol 15.93
    sec-butyl acetate 14.28
    tert-butyl acetate 17.35
    decalin 1.12
    glycerin 3.02
    diglyme 46.58
    acrylic acid 6.63
    isopropyl myristate 5.52
    n-butyric acid 9.02
    acetyl acetate 18.24
    di(2-ethylhexyl) phthalate 5.76
    ethyl propionate 18.5
    nitromethane 27.06
    1,2-diethoxyethane 31.45
    benzonitrile 10.37
    trioctyl phosphate 3.13
    1-bromopropane 23.44
    gamma-valerolactone 55.95
    n-decanol 2.15
    triethyl phosphate 15.7
    4-methyl-2-pentanol 2.42
    propionitrile 7.53
    vinylene carbonate 20.06
    1,1,2-trichlorotrifluoroethane 52.07
    DMS 16.26
    cumene 3.93
    2-octanol 2.03
    2-hexanone 15.23
    octyl acetate 5.54
    limonene 5.86
    1,2-dimethoxyethane 47.99
    ethyl orthosilicate 15.38
    tributyl phosphate 5.14
    diacetone alcohol 13.59
    N,N-dimethylaniline 13.9
    acrylonitrile 9.6
    aniline 7.21
    1,3-propanediol 3.31
    bromobenzene 17.5
    dibromomethane 83.2
    1,1,2,2-tetrachloroethane 101.58
    2-methyl-cyclohexyl acetate 17.08
    tetrabutyl urea 7.34
    diisobutyl methanol 3.87
    2-phenylethanol 9.3
    styrene 7.06
    dioctyl adipate 10.89
    dimethyl sulfate 25.52
    ethyl butyrate 21.16
    methyl lactate 8.51
    butyl lactate 7.72
    diethyl carbonate 17.33
    propanediol butyl ether 4.93
    triethyl orthoformate 21.04
    p-tert-butyltoluene 4.02
    methyl 4-tert-butylbenzoate 15.31
    morpholine 40.78
    tert-butylamine 2.33
    n-dodecanol 1.72
    dimethoxymethane 29.5
    ethylene carbonate 15.52
    cyrene 21.33
    2-ethoxyethyl acetate 22.57
    2-ethylhexyl acetate 13.81
    1,2,4-trichlorobenzene 24.99
    4-methylpyridine 17.11
    dibutyl ether 8.15
    2,6-dimethyl-4-heptanol 3.87
    DEF 21.27
    dimethyl isosorbide 41.91
    tetrachloroethylene 46.88
    eugenol 15.11
    triacetin 17.91
    span 80 9.37
    1,4-butanediol 2.04
    1,1-dichloroethane 38.79
    2-methyl-1-pentanol 5.49
    methyl formate 6.65
    2-methyl-1-butanol 3.63
    n-decane 0.71
    butyronitrile 6.77
    3,7-dimethyl-1-octanol 3.07
    1-chlorooctane 2.98
    1-chlorotetradecane 1.4
    n-nonane 0.59
    undecane 0.5
    tert-butylcyclohexane 1.01
    cyclooctane 0.49
    cyclopentanol 6.04
    tetrahydropyran 29.04
    tert-amyl methyl ether 12.05
    2,5,8-trioxanonane 32.74
    1-hexene 3.6
    2-isopropoxyethanol 14.85
    2,2,2-trifluoroethanol 5.49
    methyl butyrate 19.8

    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