Methyl undecanoate

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  • Identifiers

    CAS number
    1731-86-8

    Molecular formula
    C12H24O2

    SMILES
    CCCCCCCCCCC(=O)OC

    Safety labels

    Corrosive
    Corrosive

    Retention indicies (RI)

    • DB5: 1424.0
    • Carbowax: 1665.0

  • Odor profile

    Fatty 75.38%
    Fruity 73.89%
    Waxy 73.31%
    Oily 67.48%
    Sweet 61.59%
    Winey 56.7%
    Cognac 49.19%
    Floral 49.19%
    Creamy 46.31%
    Coconut 40.09%

    Scent© AI

  • Properties

    XLogP3-AA
    5.2

    Molecular weight
    200.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    248°C

    Flash point est.
    100.89 ˚C

  • Synonyms

    • METHYL UNDECANOATE
    • 1731-86-8
    • Undecanoic acid, methyl ester
    • Undecanoic acid methyl ester
    • Methyl n-undecanoate
    • EINECS 217-053-2
    • UNII-K67YZ97W6C
    • MFCD00008957
    • n-Undecanoic acid methyl ester
    • BRN 1762129
    • K67YZ97W6C
    • undecanoic acid-methyl ester
    • Methyl ester of undecanoic acid
    • DTXSID3061922
    • CHEBI:87527
    • 3-02-00-00858 (Beilstein Handbook Reference)
    • undecanoic acid methylester
    • methylundecanoate
    • Methyl undecanoate, 99%
    • SCHEMBL124223
    • DTXCID1035523
    • Methyl undecanoate, ~99% (GC)
    • AKOS015903906
    • CS-W004285
    • HY-W004285
    • Methyl undecanoate, analytical standard
    • AS-59703
    • FM137798
    • SY049769
    • DB-043927
    • NS00025674
    • U0050
    • Q27159700
    • 2C014F7C-5D43-493E-94C4-C306D0A5B10B
    • Methyl undecanoate, certified reference material, TraceCERT(R)
    • 217-053-2

  • Applications

    Methyl undecanoate (CAS 1731-86-8) is the methyl ester of undecanoic acid, which can be sourced renewably from natural oils; it is used as a versatile building block for synthesizing surfactants, biodegradable lubricants and specialty esters; as a mild-odor green solvent for coatings, inks and cleaning formulations; as a lubricity and biodegradability improver in base oils, metalworking fluids and mold-release agents; as a carrier/co-solvent and penetration adjuvant in agrochemical formulations; as a reference/component in FAME profiling by GC; and as a component/surrogate in combustion studies and biodiesel fuel modeling due to its defined volatility and oxidation behavior; it also serves as a precursor (via reduction or hydrolysis) to C11 alcohols and acids for aroma chemicals, plasticizers and polymer intermediates.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4230.04
    methanol 3791.84
    isopropanol 4580.17
    water 0.03
    ethyl acetate 6065.32
    n-propanol 4100.75
    acetone 8702.86
    n-butanol 3464.23
    acetonitrile 4409.98
    DMF 4442.04
    toluene 1807.87
    isobutanol 3017.71
    1,4-dioxane 5861.35
    methyl acetate 3727.23
    THF 7929.43
    2-butanone 6285.06
    n-pentanol 2509.68
    sec-butanol 3957.39
    n-hexane 1267.7
    ethylene glycol 166.88
    NMP 3054.45
    cyclohexane 1726.2
    DMSO 5540.6
    n-butyl acetate 4392.79
    n-octanol 833.99
    chloroform 7820.55
    n-propyl acetate 4594.5
    acetic acid 1987.25
    dichloromethane 7851.28
    cyclohexanone 8376.04
    propylene glycol 499.48
    isopropyl acetate 3923.22
    DMAc 2761.16
    2-ethoxyethanol 2819.19
    isopentanol 3245.88
    n-heptane 418.36
    ethyl formate 2348.73
    1,2-dichloroethane 5950.93
    n-hexanol 2043.01
    2-methoxyethanol 4010.51
    isobutyl acetate 2197.69
    tetrachloromethane 1395.86
    n-pentyl acetate 2394.0
    transcutol 7522.47
    n-heptanol 816.08
    ethylbenzene 987.13
    MIBK 2755.03
    2-propoxyethanol 2712.41
    tert-butanol 5616.2
    MTBE 6480.46
    2-butoxyethanol 1583.43
    propionic acid 2025.62
    o-xylene 975.48
    formic acid 273.88
    diethyl ether 7362.79
    m-xylene 1057.39
    p-xylene 1259.52
    chlorobenzene 2331.74
    dimethyl carbonate 551.84
    n-octane 141.42
    formamide 611.8
    cyclopentanone 6391.22
    2-pentanone 5816.74
    anisole 1710.53
    cyclopentyl methyl ether 4971.13
    gamma-butyrolactone 5163.91
    1-methoxy-2-propanol 3354.41
    pyridine 5391.26
    3-pentanone 3302.6
    furfural 3313.33
    n-dodecane 68.25
    diethylene glycol 1067.28
    diisopropyl ether 1649.95
    tert-amyl alcohol 4315.36
    acetylacetone 3977.62
    n-hexadecane 85.17
    acetophenone 1489.84
    methyl propionate 3090.97
    isopentyl acetate 3365.3
    trichloroethylene 8365.88
    n-nonanol 701.19
    cyclohexanol 3927.97
    benzyl alcohol 1248.27
    2-ethylhexanol 1467.01
    isooctanol 780.29
    dipropyl ether 2875.01
    1,2-dichlorobenzene 1985.05
    ethyl lactate 860.56
    propylene carbonate 2420.28
    n-methylformamide 2097.35
    2-pentanol 2878.43
    n-pentane 649.29
    1-propoxy-2-propanol 2630.02
    1-methoxy-2-propyl acetate 2597.6
    2-(2-methoxypropoxy) propanol 1149.83
    mesitylene 707.79
    ε-caprolactone 5609.08
    p-cymene 527.92
    epichlorohydrin 6021.47
    1,1,1-trichloroethane 5983.42
    2-aminoethanol 752.82
    morpholine-4-carbaldehyde 3277.61
    sulfolane 4897.3
    2,2,4-trimethylpentane 240.08
    2-methyltetrahydrofuran 8105.73
    n-hexyl acetate 2481.2
    isooctane 189.29
    2-(2-butoxyethoxy)ethanol 1806.69
    sec-butyl acetate 2837.01
    tert-butyl acetate 3634.35
    decalin 475.87
    glycerin 513.73
    diglyme 3729.02
    acrylic acid 1069.28
    isopropyl myristate 721.28
    n-butyric acid 4481.77
    acetyl acetate 2227.1
    di(2-ethylhexyl) phthalate 498.63
    ethyl propionate 3378.9
    nitromethane 4163.17
    1,2-diethoxyethane 4071.9
    benzonitrile 2076.41
    trioctyl phosphate 388.08
    1-bromopropane 4977.6
    gamma-valerolactone 6918.8
    n-decanol 437.5
    triethyl phosphate 715.88
    4-methyl-2-pentanol 1318.38
    propionitrile 3840.54
    vinylene carbonate 1940.71
    1,1,2-trichlorotrifluoroethane 3164.13
    DMS 1230.91
    cumene 593.53
    2-octanol 715.41
    2-hexanone 4144.11
    octyl acetate 841.17
    limonene 1037.93
    1,2-dimethoxyethane 5849.05
    ethyl orthosilicate 744.62
    tributyl phosphate 572.73
    diacetone alcohol 2752.39
    N,N-dimethylaniline 977.32
    acrylonitrile 3265.78
    aniline 1997.39
    1,3-propanediol 1526.4
    bromobenzene 2683.56
    dibromomethane 5955.59
    1,1,2,2-tetrachloroethane 7307.73
    2-methyl-cyclohexyl acetate 1449.54
    tetrabutyl urea 718.28
    diisobutyl methanol 815.45
    2-phenylethanol 1137.39
    styrene 1446.64
    dioctyl adipate 998.49
    dimethyl sulfate 873.08
    ethyl butyrate 2822.67
    methyl lactate 776.55
    butyl lactate 1286.07
    diethyl carbonate 1337.98
    propanediol butyl ether 1197.0
    triethyl orthoformate 1550.43
    p-tert-butyltoluene 497.18
    methyl 4-tert-butylbenzoate 1035.13
    morpholine 9027.0
    tert-butylamine 3714.06
    n-dodecanol 310.49
    dimethoxymethane 2858.81
    ethylene carbonate 1973.19
    cyrene 869.69
    2-ethoxyethyl acetate 2397.61
    2-ethylhexyl acetate 2510.91
    1,2,4-trichlorobenzene 2080.01
    4-methylpyridine 4813.3
    dibutyl ether 2489.85
    2,6-dimethyl-4-heptanol 815.45
    DEF 5115.2
    dimethyl isosorbide 1945.74
    tetrachloroethylene 4723.29
    eugenol 929.27
    triacetin 1547.49
    span 80 1195.87
    1,4-butanediol 558.13
    1,1-dichloroethane 6867.25
    2-methyl-1-pentanol 2122.81
    methyl formate 1135.69
    2-methyl-1-butanol 2858.9
    n-decane 164.68
    butyronitrile 4580.38
    3,7-dimethyl-1-octanol 932.48
    1-chlorooctane 827.01
    1-chlorotetradecane 226.78
    n-nonane 184.76
    undecane 98.85
    tert-butylcyclohexane 389.83
    cyclooctane 372.97
    cyclopentanol 3523.77
    tetrahydropyran 10588.88
    tert-amyl methyl ether 3710.58
    2,5,8-trioxanonane 1970.07
    1-hexene 3985.12
    2-isopropoxyethanol 2249.27
    2,2,2-trifluoroethanol 431.24
    methyl butyrate 4865.78

    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

Botanical

Name CAS Botanical Proportion
Blackcurrant bud, absolute 68606-81-5 Ribes nigrum L., fam. Grossulariaceae 0.02%
Hop (China) 8007-04-3 Humulus lupulus L., fam. Cannabaceae 0.63%
Catharanthus roseus leaf Catharanthus roseus (L.) G. Don, fam. Apocynaceae 0.1%