Methyl vaccenate

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  • Identifiers

    CAS number
    6198-58-9

    Molecular formula
    C19H36O2

    SMILES
    CCCCCC/C=C/CCCCCCCCCC(=O)OC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fatty 78.41%
    Waxy 67.28%
    Oily 64.84%
    Fruity 34.4%
    Sweet 33.72%
    Creamy 29.48%
    Dairy 28.1%
    Buttery 22.97%
    Milky 22.22%
    Odorless 21.2%

     

    Flavor
    Waxy 44.33%
    Fatty 31.78%
    Faint 29.13%
    Oily 27.92%
    Mild 24.51%
    Slightly waxy 22.88%
    Bland 22.42%
    Delicate 21.43%
    Bay oil 20.9%
    Beer 20.69%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.6

    pKa est.
    7.29 (neutral)

    Molecular weight
    296.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    352°C

    Flash point

    • 159.1 ˚C est.

  • Synonyms

    • Methyl vaccenate
    • 6198-58-9
    • vaccenic acid methyl ester
    • 6O9MGA9PP2
    • DTXSID301316726
    • RefChem:818115
    • DTXCID201746558
    • 217-714-5
    • 228-251-3
    • trans-11-Octadecenoic acid methyl ester
    • Methyl trans-11-octadecenoate
    • Methyl (E)-octadec-11-enoate
    • Methyl trans-vaccenate
    • methyl (11E)-octadec-11-enoate
    • 11-Octadecenoic acid, methyl ester
    • METHYL 11-OCTADECENOATE
    • TRANS-11-OCTADECENOICACIDMETHYLESTER
    • trans-Methyl vaccenate
    • trans-VACCENIC ACID METHYL ESTER
    • methyl octadec-11-enoate
    • MFCD00064484
    • 52380-33-3
    • trans-11-Octadecanoic Acid Methyl Ester
    • UNII-6O9MGA9PP2
    • EINECS 217-714-5
    • EINECS 228-251-3
    • Methyl transvaccenate
    • Methyl-11-transoctadecenoate
    • SCHEMBL123510
    • orb2944088
    • MSK1841
    • 11-octadecenoic acid-methyl ester
    • trans-Vaccenic acid, methyl ester
    • VACCENIC ACID, METHYL ESTER
    • Methyl (11E)-11-octadecenoate #
    • Octadec-11-enoic acid, methyl ester
    • STL451001
    • trans-11-Octadecenoic acid-methyl ester 10 microg/mL in Cyclohexane
    • AKOS037645762
    • HY-134156A
    • VACCENIC ACID METHYL ESTER [MI]
    • AS-63233
    • FM137951
    • CS-0138461
    • M2309
    • NS00044309
    • D91587
    • 11-OCTADECENOIC ACID, METHYL ESTER, (E)-
    • Q27265228
    • TRANS-.DELTA.11-OCTADECENIC ACID METHYL ESTER
    • Methyl trans-vaccenate, >=99% (capillary GC), liquid
    • 6198-58-9

  • Applications

    Methyl vaccenate (CAS 6198-58-9) is the methyl ester of vaccenic acid and has a limited set of real-world applications across several industries: in perfumery/fragrance as a fragrance ingredient or fixative; in cosmetics/personal care as a solvent or emollient component; as an intermediate in the synthesis of other ester derivatives for fragrance materials; in coatings/inks and in polymers/plastics as a plasticizer or processing aid; and may be evaluated for use in broader industrial manufacturing contexts.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 197.98
    methanol 156.09
    isopropanol 266.74
    water 0.01
    ethyl acetate 920.56
    n-propanol 254.92
    acetone 592.5
    n-butanol 320.3
    acetonitrile 199.58
    DMF 570.08
    toluene 302.33
    isobutanol 243.52
    1,4-dioxane 885.96
    methyl acetate 433.84
    THF 1753.23
    2-butanone 724.42
    n-pentanol 241.68
    sec-butanol 326.19
    n-hexane 118.78
    ethylene glycol 7.09
    NMP 865.78
    cyclohexane 491.44
    DMSO 788.67
    n-butyl acetate 814.53
    n-octanol 160.44
    chloroform 1556.97
    n-propyl acetate 925.72
    acetic acid 163.24
    dichloromethane 1728.4
    cyclohexanone 1724.28
    propylene glycol 30.7
    isopropyl acetate 787.75
    DMAc 905.73
    2-ethoxyethanol 417.2
    isopentanol 403.27
    n-heptane 91.0
    ethyl formate 276.47
    1,2-dichloroethane 1325.91
    n-hexanol 222.12
    2-methoxyethanol 405.77
    isobutyl acetate 551.32
    tetrachloromethane 353.69
    n-pentyl acetate 805.81
    transcutol 2152.33
    n-heptanol 155.64
    ethylbenzene 234.24
    MIBK 721.04
    2-propoxyethanol 424.79
    tert-butanol 484.2
    MTBE 876.92
    2-butoxyethanol 373.65
    propionic acid 177.76
    o-xylene 255.32
    formic acid 22.17
    diethyl ether 887.53
    m-xylene 244.4
    p-xylene 313.34
    chlorobenzene 455.9
    dimethyl carbonate 117.41
    n-octane 36.53
    formamide 54.63
    cyclopentanone 1354.64
    2-pentanone 914.88
    anisole 462.36
    cyclopentyl methyl ether 1098.26
    gamma-butyrolactone 1028.66
    1-methoxy-2-propanol 474.05
    pyridine 763.68
    3-pentanone 619.04
    furfural 703.05
    n-dodecane 18.7
    diethylene glycol 129.3
    diisopropyl ether 318.56
    tert-amyl alcohol 491.12
    acetylacetone 855.38
    n-hexadecane 23.52
    acetophenone 484.11
    methyl propionate 489.85
    isopentyl acetate 762.18
    trichloroethylene 1836.0
    n-nonanol 161.23
    cyclohexanol 563.18
    benzyl alcohol 247.38
    2-ethylhexanol 240.49
    isooctanol 180.62
    dipropyl ether 622.89
    1,2-dichlorobenzene 522.91
    ethyl lactate 208.78
    propylene carbonate 564.31
    n-methylformamide 163.56
    2-pentanol 315.01
    n-pentane 78.77
    1-propoxy-2-propanol 466.56
    1-methoxy-2-propyl acetate 665.73
    2-(2-methoxypropoxy) propanol 359.75
    mesitylene 194.07
    ε-caprolactone 1303.79
    p-cymene 156.34
    epichlorohydrin 1451.58
    1,1,1-trichloroethane 1305.08
    2-aminoethanol 41.37
    morpholine-4-carbaldehyde 794.66
    sulfolane 1398.7
    2,2,4-trimethylpentane 62.76
    2-methyltetrahydrofuran 1554.51
    n-hexyl acetate 745.48
    isooctane 42.46
    2-(2-butoxyethoxy)ethanol 535.25
    sec-butyl acetate 698.98
    tert-butyl acetate 972.62
    decalin 135.33
    glycerin 46.27
    diglyme 1262.57
    acrylic acid 97.8
    isopropyl myristate 241.05
    n-butyric acid 568.42
    acetyl acetate 419.01
    di(2-ethylhexyl) phthalate 163.93
    ethyl propionate 741.0
    nitromethane 442.21
    1,2-diethoxyethane 1039.51
    benzonitrile 344.7
    trioctyl phosphate 124.0
    1-bromopropane 884.4
    gamma-valerolactone 1570.9
    n-decanol 103.36
    triethyl phosphate 279.97
    4-methyl-2-pentanol 215.09
    propionitrile 287.67
    vinylene carbonate 398.2
    1,1,2-trichlorotrifluoroethane 711.83
    DMS 336.84
    cumene 163.74
    2-octanol 154.33
    2-hexanone 764.06
    octyl acetate 280.13
    limonene 335.08
    1,2-dimethoxyethane 1145.6
    ethyl orthosilicate 298.25
    tributyl phosphate 179.61
    diacetone alcohol 685.62
    N,N-dimethylaniline 314.38
    acrylonitrile 228.7
    aniline 272.77
    1,3-propanediol 119.79
    bromobenzene 580.05
    dibromomethane 1188.52
    1,1,2,2-tetrachloroethane 1861.46
    2-methyl-cyclohexyl acetate 532.38
    tetrabutyl urea 270.59
    diisobutyl methanol 189.09
    2-phenylethanol 229.04
    styrene 280.56
    dioctyl adipate 372.81
    dimethyl sulfate 248.85
    ethyl butyrate 753.42
    methyl lactate 137.94
    butyl lactate 385.24
    diethyl carbonate 351.74
    propanediol butyl ether 276.65
    triethyl orthoformate 513.46
    p-tert-butyltoluene 148.65
    methyl 4-tert-butylbenzoate 445.12
    morpholine 1310.24
    tert-butylamine 341.82
    n-dodecanol 75.05
    dimethoxymethane 520.3
    ethylene carbonate 402.69
    cyrene 334.54
    2-ethoxyethyl acetate 811.78
    2-ethylhexyl acetate 631.91
    1,2,4-trichlorobenzene 593.3
    4-methylpyridine 782.86
    dibutyl ether 614.87
    2,6-dimethyl-4-heptanol 189.09
    DEF 980.32
    dimethyl isosorbide 786.26
    tetrachloroethylene 1102.56
    eugenol 332.78
    triacetin 643.73
    span 80 358.99
    1,4-butanediol 47.45
    1,1-dichloroethane 1158.72
    2-methyl-1-pentanol 300.11
    methyl formate 105.1
    2-methyl-1-butanol 344.78
    n-decane 45.6
    butyronitrile 444.94
    3,7-dimethyl-1-octanol 210.48
    1-chlorooctane 227.14
    1-chlorotetradecane 65.61
    n-nonane 46.9
    undecane 26.82
    tert-butylcyclohexane 92.92
    cyclooctane 101.77
    cyclopentanol 454.64
    tetrahydropyran 1740.17
    tert-amyl methyl ether 698.18
    2,5,8-trioxanonane 692.54
    1-hexene 317.9
    2-isopropoxyethanol 391.44
    2,2,2-trifluoroethanol 57.01
    methyl butyrate 1014.96

    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