12-Doxylstearate methyl ester

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  • Identifiers

    CAS number
    29639-21-2

    Molecular formula
    C23H44NO4

    SMILES
    CCCCC(C)C1(N(C(CO1)(C)C)[O])CCCCCCCCCCC(=O)OC

    Safety labels

  • Odor profile

    Fragrance
    Woody 41.69%
    Oily 33.44%
    Waxy 32.6%
    Fresh 30.94%
    Odorless 30.33%
    Floral 26.97%
    Herbal 25.91%
    Mint 25.87%
    Fatty 25.17%
    Cooling 24.67%

     

    Flavor
    Mild 30.42%
    Bland 29.24%
    Waxy 24.69%
    Oily 23.92%
    Herbal 21.5%
    Beer 21.46%
    Slightly waxy 21.41%
    Sandalwood 21.4%
    Green 21.38%
    Cedarleaf 21.22%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.9

    pKa est.
    7.09 (neutral)

    Molecular weight
    398.6 g/mol

    Flash point

    • 182.24 ˚C est.

  • Synonyms

    • 29639-21-2
    • 12-Doxylstearate methyl ester
    • Methyl 12-doxylstearate
    • 3-Oxazolidinyloxy, 2-hexyl-2-(11-methoxy-11-oxoundecyl)-4,4-dimethyl-
    • RefChem:78178
    • [2-(hexan-2-yl)-2-(11-methoxy-11-oxoundecyl)-4,4-dimethyl-1,3-oxazolidin-3-yl]oxidanyl
    • DTXSID50952106
    • 29639-21-2

  • Applications

    12-Doxylstearate methyl ester (CAS 29639-21-2) is commonly used as a stable nitroxide spin-label probe for EPR spectroscopy to study lipid membranes and membrane dynamics. In pharmaceutical research, it serves as a probe to assess lipid–protein interactions and the mobility and organization of model membrane systems such as liposomes and lipid-based formulations. In materials science and polymer research, it acts as a probe to monitor diffusion and microenvironments in lipid-like polymers, coatings, and nano-structured systems. In biological/biochemical studies, it supports analysis of phase behavior and dynamics of membranes under different conditions. Overall, its primary role is as an EPR spin-label probe for R&D and experimental investigations of membranes and lipid-containing materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2264.9
    methanol 1863.03
    isopropanol 1987.48
    water 3.33
    ethyl acetate 5629.53
    n-propanol 2317.13
    acetone 4165.63
    n-butanol 2207.99
    acetonitrile 2648.17
    DMF 3814.47
    toluene 2131.25
    isobutanol 2022.58
    1,4-dioxane 3853.91
    methyl acetate 3070.0
    THF 6059.36
    2-butanone 3983.48
    n-pentanol 1426.99
    sec-butanol 2330.93
    n-hexane 115.1
    ethylene glycol 128.32
    NMP 4258.35
    cyclohexane 548.83
    DMSO 2288.6
    n-butyl acetate 2454.68
    n-octanol 694.24
    chloroform 9700.39
    n-propyl acetate 3065.27
    acetic acid 2776.31
    dichloromethane 9341.3
    cyclohexanone 7840.17
    propylene glycol 283.31
    isopropyl acetate 4197.58
    DMAc 4632.4
    2-ethoxyethanol 2306.35
    isopentanol 1978.13
    n-heptane 56.3
    ethyl formate 2546.19
    1,2-dichloroethane 5575.1
    n-hexanol 844.51
    2-methoxyethanol 2882.02
    isobutyl acetate 1812.08
    tetrachloromethane 1827.53
    n-pentyl acetate 3158.9
    transcutol 4408.2
    n-heptanol 742.28
    ethylbenzene 858.98
    MIBK 2660.22
    2-propoxyethanol 1582.13
    tert-butanol 1844.08
    MTBE 2813.23
    2-butoxyethanol 1850.88
    propionic acid 2010.69
    o-xylene 1214.79
    formic acid 767.45
    diethyl ether 2973.25
    m-xylene 1138.08
    p-xylene 1224.04
    chlorobenzene 2694.59
    dimethyl carbonate 1209.99
    n-octane 39.34
    formamide 1379.85
    cyclopentanone 6390.66
    2-pentanone 4269.46
    anisole 1544.3
    cyclopentyl methyl ether 3555.46
    gamma-butyrolactone 6210.56
    1-methoxy-2-propanol 2396.56
    pyridine 4729.47
    3-pentanone 3042.79
    furfural 4230.86
    n-dodecane 25.89
    diethylene glycol 686.0
    diisopropyl ether 746.04
    tert-amyl alcohol 2089.06
    acetylacetone 4333.66
    n-hexadecane 32.97
    acetophenone 1964.93
    methyl propionate 3254.67
    isopentyl acetate 2190.1
    trichloroethylene 9476.09
    n-nonanol 624.42
    cyclohexanol 2844.7
    benzyl alcohol 1388.68
    2-ethylhexanol 591.48
    isooctanol 664.74
    dipropyl ether 772.1
    1,2-dichlorobenzene 2410.51
    ethyl lactate 843.87
    propylene carbonate 3443.32
    n-methylformamide 2308.24
    2-pentanol 1703.32
    n-pentane 144.48
    1-propoxy-2-propanol 1224.98
    1-methoxy-2-propyl acetate 2039.46
    2-(2-methoxypropoxy) propanol 916.84
    mesitylene 623.83
    ε-caprolactone 7105.61
    p-cymene 388.06
    epichlorohydrin 6719.41
    1,1,1-trichloroethane 5860.56
    2-aminoethanol 565.87
    morpholine-4-carbaldehyde 4297.21
    sulfolane 4502.6
    2,2,4-trimethylpentane 124.52
    2-methyltetrahydrofuran 5470.51
    n-hexyl acetate 2670.97
    isooctane 55.57
    2-(2-butoxyethoxy)ethanol 1442.51
    sec-butyl acetate 2245.69
    tert-butyl acetate 3069.33
    decalin 167.08
    glycerin 403.2
    diglyme 3776.07
    acrylic acid 1343.88
    isopropyl myristate 566.5
    n-butyric acid 4734.76
    acetyl acetate 3173.81
    di(2-ethylhexyl) phthalate 521.67
    ethyl propionate 2544.5
    nitromethane 5796.44
    1,2-diethoxyethane 1976.78
    benzonitrile 2233.08
    trioctyl phosphate 383.14
    1-bromopropane 3247.24
    gamma-valerolactone 8459.59
    n-decanol 343.56
    triethyl phosphate 613.01
    4-methyl-2-pentanol 857.08
    propionitrile 2432.78
    vinylene carbonate 3184.49
    1,1,2-trichlorotrifluoroethane 3482.01
    DMS 1500.45
    cumene 510.81
    2-octanol 626.55
    2-hexanone 2230.78
    octyl acetate 802.75
    limonene 663.47
    1,2-dimethoxyethane 3585.42
    ethyl orthosilicate 581.38
    tributyl phosphate 499.9
    diacetone alcohol 2179.02
    N,N-dimethylaniline 862.16
    acrylonitrile 2495.85
    aniline 1954.18
    1,3-propanediol 1327.89
    bromobenzene 3021.94
    dibromomethane 5690.38
    1,1,2,2-tetrachloroethane 7151.23
    2-methyl-cyclohexyl acetate 1078.41
    tetrabutyl urea 635.64
    diisobutyl methanol 311.59
    2-phenylethanol 989.36
    styrene 1098.44
    dioctyl adipate 842.63
    dimethyl sulfate 1668.78
    ethyl butyrate 1789.22
    methyl lactate 1054.58
    butyl lactate 1434.86
    diethyl carbonate 1047.94
    propanediol butyl ether 1072.32
    triethyl orthoformate 997.0
    p-tert-butyltoluene 323.78
    methyl 4-tert-butylbenzoate 1370.59
    morpholine 5274.29
    tert-butylamine 1044.86
    n-dodecanol 208.42
    dimethoxymethane 2907.62
    ethylene carbonate 3392.74
    cyrene 968.86
    2-ethoxyethyl acetate 3401.03
    2-ethylhexyl acetate 1655.37
    1,2,4-trichlorobenzene 2659.88
    4-methylpyridine 5100.46
    dibutyl ether 929.53
    2,6-dimethyl-4-heptanol 311.59
    DEF 4837.81
    dimethyl isosorbide 1586.55
    tetrachloroethylene 5054.88
    eugenol 1094.73
    triacetin 1978.71
    span 80 851.8
    1,4-butanediol 553.73
    1,1-dichloroethane 5707.63
    2-methyl-1-pentanol 1415.51
    methyl formate 1571.99
    2-methyl-1-butanol 2163.12
    n-decane 66.84
    butyronitrile 3051.42
    3,7-dimethyl-1-octanol 617.34
    1-chlorooctane 523.4
    1-chlorotetradecane 122.45
    n-nonane 60.14
    undecane 38.04
    tert-butylcyclohexane 109.57
    cyclooctane 110.34
    cyclopentanol 2582.0
    tetrahydropyran 5775.43
    tert-amyl methyl ether 2049.69
    2,5,8-trioxanonane 1570.55
    1-hexene 652.64
    2-isopropoxyethanol 1673.62
    2,2,2-trifluoroethanol 1425.52
    methyl butyrate 3666.26

    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