2,3-Dihydroxypropyl (13Z)-13-docosenoate

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  • Identifiers

    CAS number
    5389-95-7

    Molecular formula
    C25H48O4

    SMILES
    CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(CO)O

    Safety labels

  • Odor profile

    Fragrance
    Fatty 68.51%
    Waxy 67.77%
    Oily 50.59%
    Odorless 33.08%
    Sweet 26.78%
    Creamy 24.48%
    Buttery 21.53%
    Dairy 20.16%
    Milky 19.2%
    Savory 16.77%

     

    Flavor
    Waxy 50.21%
    Fatty 42.21%
    Mild 39.2%
    Oily 35.03%
    Faint 33.3%
    Bland 32.34%
    Soapy 25.93%
    Odorless 25.39%
    Fat 24.61%
    Slightly waxy 23.8%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    8.6

    pKa est.
    7.39 (neutral)

    Molecular weight
    412.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    486°C

    Flash point

    • 225.15 ˚C est.

  • Synonyms

    • Glyceryl 1-erucate
    • KL48IT5UG7
    • 5389-95-7
    • 13-Docosenoic acid, 2,3-dihydroxypropyl ester, (13Z)-
    • DTXSID801273979
    • 2,3-Dihydroxypropyl (13Z)-13-docosenoate
    • RefChem:1059431
    • DTXCID701704541
    • Monoerucin
    • 28063-42-5
    • 2,3-dihydroxypropyl (Z)-docos-13-enoate
    • UNII-KL48IT5UG7
    • 2,3-DIHYDROXYPROPYL (13Z)-DOCOS-13-ENOATE
    • 1-Monoerucin
    • 1-(cis-13-Docosenoyl)-rac-glycerol
    • Glycerol alpha-Monoerucate
    • 1-erucoylglycerol
    • MG 22:1
    • 1-Mono-cis-13-docosenoyl Glycerol
    • 2,3-Dihydroxypropyl cis-13-docosenoate
    • 1-(13Z-docosenoyl)-glycerol
    • orb2943990
    • SCHEMBL1067259
    • 1-acylglycerol 22:1(13Z)
    • CHEBI:142498
    • MAG 22:1
    • MFCD01311051
    • HY-W127438
    • BP-43407
    • CS-0185670
    • M1076
    • 2,3-Dihydroxypropyl (13Z)-13-docosenoate #
    • T72218
    • 28063-42-5

  • Applications

    2,3-Dihydroxypropyl (13Z)-13-docosenoate (CAS 5389-95-7) is commonly used as a plasticizer and nonionic surfactant in formulations, with applications in cosmetics as an emollient and skin-conditioning agent; in polymers and plastics it acts as a flexibleizing plasticizer for PVC and other polymers; in coatings and inks as an additive to improve gloss and flexibility; in household and industrial cleaning products as an emulsifier/surfactant for oil-based soils; in adhesive formulations to enhance flexibility and film-forming properties; and as a processing aid or lubricant in industrial manufacturing. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.26
    methanol 10.13
    isopropanol 4.57
    water 0.07
    ethyl acetate 28.98
    n-propanol 7.11
    acetone 25.66
    n-butanol 8.59
    acetonitrile 7.42
    DMF 50.97
    toluene 11.82
    isobutanol 7.1
    1,4-dioxane 42.97
    methyl acetate 22.04
    THF 134.1
    2-butanone 32.57
    n-pentanol 10.5
    sec-butanol 9.43
    n-hexane 3.05
    ethylene glycol 1.12
    NMP 165.0
    cyclohexane 15.65
    DMSO 122.94
    n-butyl acetate 35.26
    n-octanol 21.16
    chloroform 88.25
    n-propyl acetate 44.78
    acetic acid 21.54
    dichloromethane 93.48
    cyclohexanone 119.3
    propylene glycol 3.18
    isopropyl acetate 34.78
    DMAc 157.16
    2-ethoxyethanol 32.67
    isopentanol 13.16
    n-heptane 4.38
    ethyl formate 16.81
    1,2-dichloroethane 66.12
    n-hexanol 8.93
    2-methoxyethanol 29.15
    isobutyl acetate 31.91
    tetrachloromethane 24.0
    n-pentyl acetate 82.33
    transcutol 267.04
    n-heptanol 17.88
    ethylbenzene 13.56
    MIBK 39.94
    2-propoxyethanol 29.12
    tert-butanol 14.32
    MTBE 27.68
    2-butoxyethanol 56.69
    propionic acid 16.44
    o-xylene 16.96
    formic acid 7.2
    diethyl ether 15.15
    m-xylene 12.15
    p-xylene 18.63
    chlorobenzene 21.03
    dimethyl carbonate 15.28
    n-octane 3.02
    formamide 14.07
    cyclopentanone 115.9
    2-pentanone 36.09
    anisole 30.28
    cyclopentyl methyl ether 65.98
    gamma-butyrolactone 105.26
    1-methoxy-2-propanol 33.1
    pyridine 39.34
    3-pentanone 35.25
    furfural 79.98
    n-dodecane 2.01
    diethylene glycol 14.01
    diisopropyl ether 11.2
    tert-amyl alcohol 21.56
    acetylacetone 64.32
    n-hexadecane 2.37
    acetophenone 50.19
    methyl propionate 29.11
    isopentyl acetate 43.06
    trichloroethylene 114.04
    n-nonanol 22.29
    cyclohexanol 27.14
    benzyl alcohol 18.46
    2-ethylhexanol 13.76
    isooctanol 20.97
    dipropyl ether 26.12
    1,2-dichlorobenzene 34.11
    ethyl lactate 25.99
    propylene carbonate 63.68
    n-methylformamide 15.88
    2-pentanol 8.76
    n-pentane 1.93
    1-propoxy-2-propanol 36.85
    1-methoxy-2-propyl acetate 52.65
    2-(2-methoxypropoxy) propanol 61.75
    mesitylene 11.67
    ε-caprolactone 111.46
    p-cymene 13.3
    epichlorohydrin 107.13
    1,1,1-trichloroethane 70.86
    2-aminoethanol 4.07
    morpholine-4-carbaldehyde 99.38
    sulfolane 263.44
    2,2,4-trimethylpentane 4.62
    2-methyltetrahydrofuran 77.86
    n-hexyl acetate 78.68
    isooctane 2.11
    2-(2-butoxyethoxy)ethanol 81.18
    sec-butyl acetate 40.19
    tert-butyl acetate 66.38
    decalin 8.64
    glycerin 8.17
    diglyme 193.63
    acrylic acid 13.04
    isopropyl myristate 25.5
    n-butyric acid 36.24
    acetyl acetate 28.05
    di(2-ethylhexyl) phthalate 24.39
    ethyl propionate 38.41
    nitromethane 48.14
    1,2-diethoxyethane 70.39
    benzonitrile 20.67
    trioctyl phosphate 18.23
    1-bromopropane 27.58
    gamma-valerolactone 159.8
    n-decanol 13.7
    triethyl phosphate 35.85
    4-methyl-2-pentanol 10.08
    propionitrile 9.51
    vinylene carbonate 45.96
    1,1,2-trichlorotrifluoroethane 101.01
    DMS 37.51
    cumene 12.65
    2-octanol 17.56
    2-hexanone 42.47
    octyl acetate 31.98
    limonene 23.35
    1,2-dimethoxyethane 80.9
    ethyl orthosilicate 38.95
    tributyl phosphate 24.28
    diacetone alcohol 70.56
    N,N-dimethylaniline 30.77
    acrylonitrile 10.57
    aniline 13.54
    1,3-propanediol 8.5
    bromobenzene 25.19
    dibromomethane 52.81
    1,1,2,2-tetrachloroethane 136.17
    2-methyl-cyclohexyl acetate 49.62
    tetrabutyl urea 41.08
    diisobutyl methanol 13.88
    2-phenylethanol 17.19
    styrene 13.61
    dioctyl adipate 51.47
    dimethyl sulfate 49.26
    ethyl butyrate 45.25
    methyl lactate 20.6
    butyl lactate 61.16
    diethyl carbonate 25.95
    propanediol butyl ether 49.18
    triethyl orthoformate 48.89
    p-tert-butyltoluene 13.26
    methyl 4-tert-butylbenzoate 79.95
    morpholine 57.89
    tert-butylamine 9.8
    n-dodecanol 9.3
    dimethoxymethane 34.8
    ethylene carbonate 41.34
    cyrene 67.97
    2-ethoxyethyl acetate 97.92
    2-ethylhexyl acetate 37.72
    1,2,4-trichlorobenzene 45.09
    4-methylpyridine 34.56
    dibutyl ether 40.88
    2,6-dimethyl-4-heptanol 13.88
    DEF 64.2
    dimethyl isosorbide 130.92
    tetrachloroethylene 85.59
    eugenol 60.99
    triacetin 103.02
    span 80 54.85
    1,4-butanediol 4.71
    1,1-dichloroethane 40.95
    2-methyl-1-pentanol 16.31
    methyl formate 12.09
    2-methyl-1-butanol 13.22
    n-decane 4.7
    butyronitrile 11.65
    3,7-dimethyl-1-octanol 22.73
    1-chlorooctane 21.5
    1-chlorotetradecane 6.5
    n-nonane 4.28
    undecane 2.86
    tert-butylcyclohexane 6.08
    cyclooctane 5.0
    cyclopentanol 24.27
    tetrahydropyran 60.27
    tert-amyl methyl ether 36.19
    2,5,8-trioxanonane 114.29
    1-hexene 7.66
    2-isopropoxyethanol 29.87
    2,2,2-trifluoroethanol 14.63
    methyl butyrate 58.09

    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