12-Doxylstearic acid

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  • Identifiers

    CAS number
    29545-47-9

    Molecular formula
    C22H42NO4

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

    Safety labels

  • Odor profile

    Fragrance
    Odorless 37.35%
    Woody 34.06%
    Waxy 29.85%
    Cooling 29.34%
    Animal 27.26%
    Oily 25.84%
    Fresh 25.32%
    Mint 24.75%
    Savory 24.11%
    Fatty 23.6%

     

    Flavor
    Mild 31.89%
    Bland 31.45%
    Odorless 26.92%
    Slightly waxy 21.5%
    Herbal 21.16%
    Bay oil 21.07%
    Cedarleaf 20.83%
    Delicate 20.55%
    Fatty 20.54%
    Beer 20.54%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    6.81 (neutral)

    Molecular weight
    384.6 g/mol

    Flash point

    • 212.08 ˚C est.

  • Synonyms

    • RefChem:908051
    • 12-Doxyl stearic acid
    • 12-Doxylstearic acid
    • 29545-47-9
    • 2-(10-Carboxydecyl)-2-hexyl-4,4-dimethyl-3-oxyloxazolidine
    • 2-(10-Carboxydecyl)-2-hexyl-4,4-dimethyl-3-oxazolidinyloxy
    • DTXSID40952039
    • [2-(10-Carboxydecyl)-2-(hexan-2-yl)-4,4-dimethyl-1,3-oxazolidin-3-yl]oxidanyl
    • 29545-47-9

  • Applications

    12-Doxylstearic acid (CAS 29545-47-9) is primarily used as a nitroxide spin-label for EPR spectroscopy to study lipid membranes, micelles, and lipid-based systems; as a molecular probe, it enables evaluation of lipid order and dynamics and the local environment within the hydrophobic region of membranes; it is also used in studies of polymers and coatings to assess hydrophobic character and surface structure; in addition, it is commonly employed in research on lipid-based drug delivery systems, such as liposomes, to evaluate membrane properties and encapsulation behavior.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1502.08
    methanol 1343.12
    isopropanol 1362.04
    water 2.38
    ethyl acetate 1743.1
    n-propanol 1432.53
    acetone 1690.02
    n-butanol 1201.0
    acetonitrile 808.02
    DMF 2057.24
    toluene 612.48
    isobutanol 1208.58
    1,4-dioxane 1535.13
    methyl acetate 1092.3
    THF 2953.93
    2-butanone 1564.04
    n-pentanol 880.88
    sec-butanol 1370.73
    n-hexane 56.23
    ethylene glycol 103.53
    NMP 2176.45
    cyclohexane 175.61
    DMSO 1530.98
    n-butyl acetate 1125.9
    n-octanol 403.18
    chloroform 2820.08
    n-propyl acetate 1252.91
    acetic acid 1182.65
    dichloromethane 2671.7
    cyclohexanone 2884.84
    propylene glycol 236.35
    isopropyl acetate 1499.5
    DMAc 2285.85
    2-ethoxyethanol 1179.68
    isopentanol 1095.76
    n-heptane 25.36
    ethyl formate 949.56
    1,2-dichloroethane 1850.47
    n-hexanol 549.74
    2-methoxyethanol 1462.62
    isobutyl acetate 886.52
    tetrachloromethane 506.25
    n-pentyl acetate 1373.05
    transcutol 2262.44
    n-heptanol 448.37
    ethylbenzene 318.22
    MIBK 1142.41
    2-propoxyethanol 996.31
    tert-butanol 1162.32
    MTBE 1288.35
    2-butoxyethanol 980.66
    propionic acid 965.04
    o-xylene 431.1
    formic acid 423.94
    diethyl ether 1107.86
    m-xylene 404.55
    p-xylene 460.05
    chlorobenzene 840.72
    dimethyl carbonate 478.48
    n-octane 20.55
    formamide 664.0
    cyclopentanone 2589.3
    2-pentanone 1650.2
    anisole 603.26
    cyclopentyl methyl ether 1422.76
    gamma-butyrolactone 2601.4
    1-methoxy-2-propanol 1322.28
    pyridine 1511.64
    3-pentanone 1091.11
    furfural 1588.5
    n-dodecane 15.71
    diethylene glycol 501.23
    diisopropyl ether 333.32
    tert-amyl alcohol 1198.78
    acetylacetone 1591.25
    n-hexadecane 18.98
    acetophenone 780.49
    methyl propionate 1163.59
    isopentyl acetate 1083.3
    trichloroethylene 2839.49
    n-nonanol 351.59
    cyclohexanol 1288.99
    benzyl alcohol 627.11
    2-ethylhexanol 342.17
    isooctanol 400.36
    dipropyl ether 364.08
    1,2-dichlorobenzene 815.48
    ethyl lactate 440.28
    propylene carbonate 1481.97
    n-methylformamide 1136.45
    2-pentanol 897.47
    n-pentane 62.79
    1-propoxy-2-propanol 715.54
    1-methoxy-2-propyl acetate 969.76
    2-(2-methoxypropoxy) propanol 560.84
    mesitylene 248.29
    ε-caprolactone 2787.26
    p-cymene 179.82
    epichlorohydrin 2597.72
    1,1,1-trichloroethane 1718.61
    2-aminoethanol 436.5
    morpholine-4-carbaldehyde 1983.54
    sulfolane 2380.02
    2,2,4-trimethylpentane 62.48
    2-methyltetrahydrofuran 2269.16
    n-hexyl acetate 1252.14
    isooctane 32.58
    2-(2-butoxyethoxy)ethanol 850.11
    sec-butyl acetate 922.64
    tert-butyl acetate 1214.74
    decalin 77.11
    glycerin 291.65
    diglyme 1761.71
    acrylic acid 639.48
    isopropyl myristate 301.24
    n-butyric acid 1934.6
    acetyl acetate 926.62
    di(2-ethylhexyl) phthalate 316.37
    ethyl propionate 949.79
    nitromethane 1945.18
    1,2-diethoxyethane 931.75
    benzonitrile 806.49
    trioctyl phosphate 237.11
    1-bromopropane 1134.23
    gamma-valerolactone 3410.13
    n-decanol 204.13
    triethyl phosphate 302.7
    4-methyl-2-pentanol 503.28
    propionitrile 864.81
    vinylene carbonate 1221.43
    1,1,2-trichlorotrifluoroethane 1485.48
    DMS 713.88
    cumene 223.33
    2-octanol 385.7
    2-hexanone 1005.61
    octyl acetate 429.48
    limonene 300.12
    1,2-dimethoxyethane 1679.85
    ethyl orthosilicate 296.1
    tributyl phosphate 293.33
    diacetone alcohol 1055.12
    N,N-dimethylaniline 397.92
    acrylonitrile 840.9
    aniline 679.64
    1,3-propanediol 788.47
    bromobenzene 885.43
    dibromomethane 1724.36
    1,1,2,2-tetrachloroethane 2436.24
    2-methyl-cyclohexyl acetate 555.36
    tetrabutyl urea 369.35
    diisobutyl methanol 191.86
    2-phenylethanol 541.21
    styrene 379.78
    dioctyl adipate 436.41
    dimethyl sulfate 783.44
    ethyl butyrate 709.26
    methyl lactate 520.69
    butyl lactate 810.38
    diethyl carbonate 421.69
    propanediol butyl ether 722.95
    triethyl orthoformate 456.06
    p-tert-butyltoluene 156.02
    methyl 4-tert-butylbenzoate 692.33
    morpholine 2231.48
    tert-butylamine 638.35
    n-dodecanol 132.38
    dimethoxymethane 1357.7
    ethylene carbonate 1319.43
    cyrene 574.9
    2-ethoxyethyl acetate 1457.43
    2-ethylhexyl acetate 805.77
    1,2,4-trichlorobenzene 948.58
    4-methylpyridine 1622.51
    dibutyl ether 435.57
    2,6-dimethyl-4-heptanol 191.86
    DEF 1737.5
    dimethyl isosorbide 876.96
    tetrachloroethylene 1612.88
    eugenol 582.21
    triacetin 936.03
    span 80 504.11
    1,4-butanediol 395.56
    1,1-dichloroethane 1870.35
    2-methyl-1-pentanol 831.56
    methyl formate 698.13
    2-methyl-1-butanol 1161.8
    n-decane 35.33
    butyronitrile 1119.7
    3,7-dimethyl-1-octanol 347.73
    1-chlorooctane 256.2
    1-chlorotetradecane 66.81
    n-nonane 31.42
    undecane 21.78
    tert-butylcyclohexane 56.92
    cyclooctane 41.71
    cyclopentanol 1277.43
    tetrahydropyran 2168.68
    tert-amyl methyl ether 908.12
    2,5,8-trioxanonane 853.94
    1-hexene 306.95
    2-isopropoxyethanol 872.31
    2,2,2-trifluoroethanol 599.85
    methyl butyrate 1425.79

    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