Brassidic Acid

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  • Identifiers

    CAS number
    506-33-2

    Molecular formula
    C22H42O2

    SMILES
    CCCCCCCC/C=C/CCCCCCCCCCCC(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Fatty 76.98%
    Waxy 73.8%
    Oily 49.99%
    Odorless 26.72%
    Creamy 23.18%
    Dairy 22.71%
    Meaty 21.68%
    Savory 20.96%
    Sweet 20.18%
    Fishy 20.08%

     

    Flavor
    Fatty 47.06%
    Waxy 42.2%
    Faint 34.89%
    Mild 29.95%
    Bland 27.29%
    Fat 27.11%
    Slightly waxy 24.57%
    Odorless 22.97%
    Bay oil 22.38%
    Oily 21.77%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    8.7

    pKa est.
    7.1 (neutral)

    Molecular weight
    338.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    413°C

    Flash point

    • 213.56 ˚C est.

  • Synonyms

    • Brassidic acid
    • 506-33-2
    • (E)-Docos-13-enoic acid
    • trans-13-Docosenoic acid
    • (E)-13-Docosenoic acid
    • 13-Docosenoic acid, (E)-
    • trans-brassidic acid
    • 13E-docosenoic acid
    • (13E)-13-Docosenoic acid
    • UNII-D23G5N92QR
    • D23G5N92QR
    • EINECS 208-035-5
    • NSC 59686
    • NSC-59686
    • BRASSIDIC ACID [MI]
    • AI3-52725
    • 13-Docosenoic acid, (13E)-
    • DTXSID601015913
    • trans-Brassidate
    • RefChem:121311
    • C22:1, n-9 trans
    • trans docos-13-enoic acid
    • Fatty Acid 22:1 n-9 trans
    • Fatty Acid trans 22:1 n-9
    • DTXCID60198412
    • 13-Docosenoic acid, (E)-(8CI)
    • 13-Docosenoic acid, (E)-(8CI)(9CI)
    • DPUOLQHDNGRHBS-MDZDMXLPSA-N
    • 13(E)-Docosenoic acid
    • BRASSIDICACID
    • NSC59686
    • MFCD00002742
    • (13E)-docos-13-enoic acid
    • NSC6814
    • Brassidinsaure
    • starbld0026841
    • SCHEMBL6297
    • SCHEMBL6398761
    • (13E)-13-Docosenoic acid #
    • CHEBI:165494
    • DTXSID801372068
    • LMFA01030090
    • STL481893
    • AKOS002676429
    • BP-40906
    • LS-14975
    • DB-254100
    • HY-116739
    • CS-0066436
    • NS00080642
    • H27399
    • Q10395578
    • 506-33-2

  • Applications

    Brassidic Acid (CAS 506-33-2) is mainly used as an intermediate in organic synthesis and as a building block for specialty chemicals; it can function as a chelating agent in metal processing and may serve as an additive or stabilizer in polymer, coating, and ink formulations; it may also act as a processing aid or solvent in certain industrial manufacturing workflows, and is sometimes considered a precursor in pharmaceutical or agricultural chemistry under appropriate regulatory controls.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 15.87
    methanol 14.51
    isopropanol 19.18
    water 0.01
    ethyl acetate 49.43
    n-propanol 18.88
    acetone 32.65
    n-butanol 25.67
    acetonitrile 7.25
    DMF 69.61
    toluene 21.82
    isobutanol 19.88
    1,4-dioxane 69.1
    methyl acetate 28.12
    THF 289.55
    2-butanone 49.62
    n-pentanol 26.0
    sec-butanol 25.36
    n-hexane 12.65
    ethylene glycol 0.89
    NMP 213.58
    cyclohexane 40.12
    DMSO 132.52
    n-butyl acetate 93.99
    n-octanol 37.55
    chloroform 124.81
    n-propyl acetate 90.74
    acetic acid 16.66
    dichloromethane 123.25
    cyclohexanone 188.41
    propylene glycol 4.58
    isopropyl acetate 69.11
    DMAc 175.86
    2-ethoxyethanol 55.2
    isopentanol 40.21
    n-heptane 14.66
    ethyl formate 21.48
    1,2-dichloroethane 102.1
    n-hexanol 30.15
    2-methoxyethanol 48.48
    isobutyl acetate 72.39
    tetrachloromethane 36.42
    n-pentyl acetate 147.38
    transcutol 396.22
    n-heptanol 35.25
    ethylbenzene 27.57
    MIBK 91.01
    2-propoxyethanol 70.59
    tert-butanol 49.17
    MTBE 76.62
    2-butoxyethanol 91.08
    propionic acid 18.99
    o-xylene 27.62
    formic acid 3.49
    diethyl ether 44.31
    m-xylene 25.59
    p-xylene 36.13
    chlorobenzene 38.35
    dimethyl carbonate 13.94
    n-octane 8.09
    formamide 7.17
    cyclopentanone 185.2
    2-pentanone 69.29
    anisole 57.95
    cyclopentyl methyl ether 135.82
    gamma-butyrolactone 142.67
    1-methoxy-2-propanol 65.97
    pyridine 58.02
    3-pentanone 51.64
    furfural 97.77
    n-dodecane 4.65
    diethylene glycol 21.21
    diisopropyl ether 33.17
    tert-amyl alcohol 55.17
    acetylacetone 87.88
    n-hexadecane 5.64
    acetophenone 79.68
    methyl propionate 38.58
    isopentyl acetate 113.09
    trichloroethylene 155.08
    n-nonanol 40.7
    cyclohexanol 54.57
    benzyl alcohol 30.89
    2-ethylhexanol 39.88
    isooctanol 43.69
    dipropyl ether 85.6
    1,2-dichlorobenzene 58.15
    ethyl lactate 37.62
    propylene carbonate 87.21
    n-methylformamide 17.05
    2-pentanol 26.15
    n-pentane 7.12
    1-propoxy-2-propanol 93.97
    1-methoxy-2-propyl acetate 111.57
    2-(2-methoxypropoxy) propanol 98.98
    mesitylene 25.89
    ε-caprolactone 163.39
    p-cymene 29.39
    epichlorohydrin 165.8
    1,1,1-trichloroethane 114.84
    2-aminoethanol 5.57
    morpholine-4-carbaldehyde 134.28
    sulfolane 332.55
    2,2,4-trimethylpentane 11.74
    2-methyltetrahydrofuran 175.46
    n-hexyl acetate 141.88
    isooctane 7.85
    2-(2-butoxyethoxy)ethanol 129.78
    sec-butyl acetate 83.08
    tert-butyl acetate 128.4
    decalin 21.82
    glycerin 8.94
    diglyme 283.53
    acrylic acid 10.97
    isopropyl myristate 56.89
    n-butyric acid 56.77
    acetyl acetate 34.47
    di(2-ethylhexyl) phthalate 39.66
    ethyl propionate 70.26
    nitromethane 36.4
    1,2-diethoxyethane 156.99
    benzonitrile 32.6
    trioctyl phosphate 32.22
    1-bromopropane 67.69
    gamma-valerolactone 234.05
    n-decanol 26.56
    triethyl phosphate 62.79
    4-methyl-2-pentanol 29.51
    propionitrile 13.31
    vinylene carbonate 52.77
    1,1,2-trichlorotrifluoroethane 110.5
    DMS 53.28
    cumene 26.62
    2-octanol 34.72
    2-hexanone 90.39
    octyl acetate 60.68
    limonene 54.38
    1,2-dimethoxyethane 146.95
    ethyl orthosilicate 69.83
    tributyl phosphate 42.39
    diacetone alcohol 121.63
    N,N-dimethylaniline 56.86
    acrylonitrile 12.04
    aniline 23.28
    1,3-propanediol 15.09
    bromobenzene 47.2
    dibromomethane 88.18
    1,1,2,2-tetrachloroethane 191.61
    2-methyl-cyclohexyl acetate 114.8
    tetrabutyl urea 73.99
    diisobutyl methanol 38.34
    2-phenylethanol 35.39
    styrene 26.95
    dioctyl adipate 91.62
    dimethyl sulfate 44.32
    ethyl butyrate 102.78
    methyl lactate 24.11
    butyl lactate 94.64
    diethyl carbonate 50.65
    propanediol butyl ether 72.94
    triethyl orthoformate 100.22
    p-tert-butyltoluene 30.47
    methyl 4-tert-butylbenzoate 121.86
    morpholine 110.93
    tert-butylamine 36.0
    n-dodecanol 18.46
    dimethoxymethane 57.79
    ethylene carbonate 50.25
    cyrene 96.94
    2-ethoxyethyl acetate 141.37
    2-ethylhexyl acetate 97.7
    1,2,4-trichlorobenzene 70.42
    4-methylpyridine 62.18
    dibutyl ether 104.89
    2,6-dimethyl-4-heptanol 38.34
    DEF 92.78
    dimethyl isosorbide 229.54
    tetrachloroethylene 111.45
    eugenol 86.34
    triacetin 143.45
    span 80 93.73
    1,4-butanediol 6.87
    1,1-dichloroethane 76.39
    2-methyl-1-pentanol 39.87
    methyl formate 11.04
    2-methyl-1-butanol 32.75
    n-decane 11.22
    butyronitrile 23.26
    3,7-dimethyl-1-octanol 49.98
    1-chlorooctane 45.61
    1-chlorotetradecane 14.32
    n-nonane 10.78
    undecane 6.73
    tert-butylcyclohexane 17.9
    cyclooctane 12.52
    cyclopentanol 52.54
    tetrahydropyran 125.16
    tert-amyl methyl ether 79.93
    2,5,8-trioxanonane 169.51
    1-hexene 28.23
    2-isopropoxyethanol 59.05
    2,2,2-trifluoroethanol 8.26
    methyl butyrate 104.67

    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