Isotretinoin Anisatil

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  • Identifiers

    CAS number
    127471-94-7

    Molecular formula
    C29H36O4

    SMILES
    CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C\C(=O)OCC(=O)C2=CC=C(C=C2)OC)/C)/C

    Safety labels

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Floral 67.23%
    Sweet 60.76%
    Woody 55.05%
    Fruity 51.98%
    Powdery 47.1%
    Balsamic 42.92%
    Berry 38.78%
    Rose 36.64%
    Tropical 35.36%
    Violet 32.25%

     

    Flavor
    Bitter 29.35%
    Heather 20.36%
    Oriental 20.26%
    Broom 20.15%
    Genet 20.1%
    Basil 19.2%
    Lovage 18.9%
    Ethyl benzoate 18.76%
    Balsam 18.48%
    Parsley 18.45%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    8.0

    pKa est.
    7.4 (neutral)

    Molecular weight
    448.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    570°C

    Flash point

    • 223.25 ˚C est.

  • Synonyms

    • Isotretinoin anisatil
    • Hydroxyanasatil retinoate
    • Granactive retexture c
    • Isotretinoin anisatil [USAN]
    • GR 116526X
    • UNII-922SI67369
    • p-Methoxyphenacyl 13-cis-retinoate
    • GR-116526X
    • Isotretinoin anisatil (USAN)
    • 922SI67369
    • MDI 403
    • ISOTRETINOIN ANISATIL [WHO-DD]
    • Retinoic acid, 1-2-(4-methoxyphenyl)-2-oxoethyl ester, 13-cis-
    • RefChem:150062
    • HYDROXYANASATIL RETINOATE [INCI]
    • 826-246-6
    • 127471-94-7
    • [2-(4-methoxyphenyl)-2-oxoethyl] (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
    • (2Z,4E,6E,8E)-2-(4-Methoxyphenyl)-2-oxoethyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate
    • CHEMBL2107427
    • SCHEMBL14161050
    • DTXSID901021797
    • AKOS022172936
    • D04636
    • Q27271459
    • (2Z,4E,6E,8E)-2-(4-Methoxyphenyl)-2-oxoethyl3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate
    • 127471-94-7

  • Applications

    Isotretinoin Anisatil (CAS 127471-94-7) is primarily encountered as an organic intermediate in the synthesis and development of retinoid-related chemicals. In pharmaceutical research, it serves as a synthetic building block for retinoid compounds and related derivatives, and in early-stage studies it may be evaluated as a prodrug or ester derivative to influence pharmacokinetic properties. In cosmetic science, it can be explored as a retinoid-related ingredient for formulation research under regulatory constraints. In industrial manufacturing, it often functions as an intermediate in retinoid chemistry and for preparation of anisate-derived derivatives. In analytical settings, it may be used as a reference material or standard for method development. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.56
    methanol 5.09
    isopropanol 1.34
    water 0.0
    ethyl acetate 7.0
    n-propanol 5.08
    acetone 6.15
    n-butanol 4.54
    acetonitrile 1.79
    DMF 12.32
    toluene 10.64
    isobutanol 2.57
    1,4-dioxane 19.12
    methyl acetate 6.06
    THF 64.82
    2-butanone 12.63
    n-pentanol 6.5
    sec-butanol 3.78
    n-hexane 0.56
    ethylene glycol 0.13
    NMP 26.38
    cyclohexane 0.75
    DMSO 11.89
    n-butyl acetate 5.1
    n-octanol 2.2
    chloroform 76.45
    n-propyl acetate 6.44
    acetic acid 4.94
    dichloromethane 69.14
    cyclohexanone 21.02
    propylene glycol 0.62
    isopropyl acetate 4.87
    DMAc 42.9
    2-ethoxyethanol 13.05
    isopentanol 3.69
    n-heptane 0.41
    ethyl formate 3.56
    1,2-dichloroethane 23.08
    n-hexanol 3.97
    2-methoxyethanol 8.97
    isobutyl acetate 4.75
    tetrachloromethane 4.01
    n-pentyl acetate 6.4
    transcutol 47.24
    n-heptanol 3.22
    ethylbenzene 5.22
    MIBK 6.1
    2-propoxyethanol 14.04
    tert-butanol 2.02
    MTBE 6.44
    2-butoxyethanol 10.84
    propionic acid 3.17
    o-xylene 4.71
    formic acid 1.67
    diethyl ether 7.57
    m-xylene 4.74
    p-xylene 5.08
    chlorobenzene 12.31
    dimethyl carbonate 3.71
    n-octane 0.18
    formamide 2.56
    cyclopentanone 22.87
    2-pentanone 8.12
    anisole 16.24
    cyclopentyl methyl ether 14.04
    gamma-butyrolactone 18.34
    1-methoxy-2-propanol 8.86
    pyridine 25.74
    3-pentanone 8.72
    furfural 17.41
    n-dodecane 0.12
    diethylene glycol 3.28
    diisopropyl ether 1.49
    tert-amyl alcohol 4.95
    acetylacetone 9.34
    n-hexadecane 0.14
    acetophenone 12.28
    methyl propionate 7.37
    isopentyl acetate 6.55
    trichloroethylene 60.94
    n-nonanol 2.9
    cyclohexanol 4.24
    benzyl alcohol 8.58
    2-ethylhexanol 3.2
    isooctanol 3.18
    dipropyl ether 6.01
    1,2-dichlorobenzene 11.98
    ethyl lactate 3.46
    propylene carbonate 7.36
    n-methylformamide 3.91
    2-pentanol 2.16
    n-pentane 0.37
    1-propoxy-2-propanol 8.66
    1-methoxy-2-propyl acetate 11.51
    2-(2-methoxypropoxy) propanol 14.64
    mesitylene 2.2
    ε-caprolactone 18.9
    p-cymene 2.16
    epichlorohydrin 43.84
    1,1,1-trichloroethane 13.55
    2-aminoethanol 0.95
    morpholine-4-carbaldehyde 24.31
    sulfolane 25.48
    2,2,4-trimethylpentane 0.38
    2-methyltetrahydrofuran 23.85
    n-hexyl acetate 7.33
    isooctane 0.17
    2-(2-butoxyethoxy)ethanol 16.73
    sec-butyl acetate 5.56
    tert-butyl acetate 7.69
    decalin 0.6
    glycerin 1.13
    diglyme 37.91
    acrylic acid 2.83
    isopropyl myristate 2.76
    n-butyric acid 5.98
    acetyl acetate 5.31
    di(2-ethylhexyl) phthalate 4.49
    ethyl propionate 6.52
    nitromethane 10.04
    1,2-diethoxyethane 13.72
    benzonitrile 5.56
    trioctyl phosphate 2.18
    1-bromopropane 14.04
    gamma-valerolactone 37.54
    n-decanol 1.81
    triethyl phosphate 5.0
    4-methyl-2-pentanol 1.86
    propionitrile 3.13
    vinylene carbonate 7.87
    1,1,2-trichlorotrifluoroethane 19.47
    DMS 5.41
    cumene 3.06
    2-octanol 1.71
    2-hexanone 10.23
    octyl acetate 3.76
    limonene 2.88
    1,2-dimethoxyethane 27.71
    ethyl orthosilicate 5.89
    tributyl phosphate 2.73
    diacetone alcohol 8.34
    N,N-dimethylaniline 10.11
    acrylonitrile 3.68
    aniline 7.88
    1,3-propanediol 1.93
    bromobenzene 14.99
    dibromomethane 33.56
    1,1,2,2-tetrachloroethane 44.89
    2-methyl-cyclohexyl acetate 9.11
    tetrabutyl urea 4.78
    diisobutyl methanol 1.76
    2-phenylethanol 8.35
    styrene 5.84
    dioctyl adipate 6.62
    dimethyl sulfate 7.66
    ethyl butyrate 6.81
    methyl lactate 2.96
    butyl lactate 4.97
    diethyl carbonate 4.29
    propanediol butyl ether 5.19
    triethyl orthoformate 7.83
    p-tert-butyltoluene 2.03
    methyl 4-tert-butylbenzoate 12.65
    morpholine 25.87
    tert-butylamine 1.17
    n-dodecanol 1.16
    dimethoxymethane 14.98
    ethylene carbonate 5.72
    cyrene 16.85
    2-ethoxyethyl acetate 12.93
    2-ethylhexyl acetate 5.81
    1,2,4-trichlorobenzene 17.31
    4-methylpyridine 18.01
    dibutyl ether 4.13
    2,6-dimethyl-4-heptanol 1.76
    DEF 11.64
    dimethyl isosorbide 29.97
    tetrachloroethylene 22.65
    eugenol 12.6
    triacetin 11.26
    span 80 9.81
    1,4-butanediol 1.19
    1,1-dichloroethane 12.83
    2-methyl-1-pentanol 7.28
    methyl formate 2.92
    2-methyl-1-butanol 4.71
    n-decane 0.29
    butyronitrile 3.7
    3,7-dimethyl-1-octanol 2.59
    1-chlorooctane 1.81
    1-chlorotetradecane 0.55
    n-nonane 0.23
    undecane 0.17
    tert-butylcyclohexane 0.52
    cyclooctane 0.27
    cyclopentanol 3.36
    tetrahydropyran 21.92
    tert-amyl methyl ether 7.45
    2,5,8-trioxanonane 25.02
    1-hexene 2.98
    2-isopropoxyethanol 9.12
    2,2,2-trifluoroethanol 1.42
    methyl butyrate 8.73

    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