3-Methylundecanoic acid

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  • Identifiers

    CAS number
    65781-38-6

    Molecular formula
    C12H24O2

    SMILES
    CCCCCCCCC(C)CC(=O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fatty 84.12%
    Waxy 74.67%
    Dairy 53.35%
    Oily 50.04%
    Cheesy 43.76%
    Milky 43.68%
    Citrus 43.56%
    Creamy 43.52%
    Green 39.65%
    Soapy 33.39%

     

    Flavor
    Fatty 59.9%
    Waxy 48.41%
    Oily 39.09%
    Fat 37.41%
    Mild 32.29%
    Coconut 30.02%
    Cheese 28.65%
    Creamy 27.91%
    Soapy 27.89%
    Green 27.83%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.8

    pKa est.
    7.67 (neutral)

    Molecular weight
    200.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    284°C

    Flash point

    • 140.43 ˚C est.

  • Synonyms

    • 3-Methylundecanoic acid
    • 65781-38-6
    • 3-methyl-undecanoic acid
    • Undecanoic acid, 3-methyl-
    • beta-methylundecanoic acid
    • EINECS 265-925-6
    • CHEBI:85059
    • DTXSID80984293
    • RefChem:94978
    • DTXCID701411510
    • 265-925-6
    • 3-METHYLUNDECANOICACID
    • SCHEMBL22513
    • SHTJBHFHMAKAPT-UHFFFAOYSA-N
    • QCA78138
    • LMFA01020054
    • MFCD00154316
    • AKOS017548013
    • EBC-627339
    • NS00055078
    • EN300-126223
    • G54700
    • A1-26095
    • Q27158308
    • Z1269116031
    • 65781-38-6

  • Applications

    3-Methylundecanoic acid, CAS 65781-38-6, is a long-chain fatty acid used as a versatile starting material in a range of industrial applications. In fragrance and cosmetics, it is commonly employed as a precursor to fragrance esters and aroma-active compounds, contributing to scent profiles in perfumes and personal-care products. In flavor-related contexts, it can be considered a precursor for aroma esters used in flavor systems. In coatings, paints, and inks, it serves as a precursor for esters and derivatives that can be used to modify resins and formulate coatings and inks. In the polymer and plastics sector, it acts as a starting material for polymer synthesis and as a component to increase viscosity or as a plasticizer for certain polymer systems. In cleaning and personal care products, it can be converted to salts or esters to form surfactants or emulsifiers. These applications depend on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5487.41
    methanol 5368.57
    isopropanol 5925.45
    water 0.07
    ethyl acetate 1966.79
    n-propanol 4078.39
    acetone 5418.57
    n-butanol 3226.74
    acetonitrile 1278.2
    DMF 3153.45
    toluene 415.68
    isobutanol 3055.96
    1,4-dioxane 2440.5
    methyl acetate 1145.27
    THF 6536.99
    2-butanone 2653.1
    n-pentanol 2389.61
    sec-butanol 3120.0
    n-hexane 997.12
    ethylene glycol 288.49
    NMP 1727.29
    cyclohexane 477.88
    DMSO 4283.5
    n-butyl acetate 1932.55
    n-octanol 607.7
    chloroform 1555.03
    n-propyl acetate 1616.41
    acetic acid 1224.54
    dichloromethane 1423.32
    cyclohexanone 3299.46
    propylene glycol 881.49
    isopropyl acetate 1670.96
    DMAc 1318.28
    2-ethoxyethanol 1848.91
    isopentanol 2827.4
    n-heptane 211.52
    ethyl formate 827.38
    1,2-dichloroethane 1540.07
    n-hexanol 2213.39
    2-methoxyethanol 3255.58
    isobutyl acetate 1032.05
    tetrachloromethane 298.59
    n-pentyl acetate 911.35
    transcutol 4076.16
    n-heptanol 738.24
    ethylbenzene 291.35
    MIBK 1706.71
    2-propoxyethanol 2507.25
    tert-butanol 5293.0
    MTBE 3559.89
    2-butoxyethanol 1162.79
    propionic acid 1222.78
    o-xylene 292.29
    formic acid 261.1
    diethyl ether 3087.25
    m-xylene 415.2
    p-xylene 371.8
    chlorobenzene 523.81
    dimethyl carbonate 229.18
    n-octane 68.64
    formamide 415.74
    cyclopentanone 3334.24
    2-pentanone 3056.36
    anisole 613.81
    cyclopentyl methyl ether 2947.96
    gamma-butyrolactone 2526.51
    1-methoxy-2-propanol 3111.04
    pyridine 1192.5
    3-pentanone 1258.94
    furfural 1241.94
    n-dodecane 34.72
    diethylene glycol 1148.91
    diisopropyl ether 952.1
    tert-amyl alcohol 2970.2
    acetylacetone 1754.64
    n-hexadecane 40.91
    acetophenone 519.43
    methyl propionate 1126.63
    isopentyl acetate 1686.13
    trichloroethylene 1822.88
    n-nonanol 501.27
    cyclohexanol 2312.74
    benzyl alcohol 553.77
    2-ethylhexanol 1087.06
    isooctanol 627.26
    dipropyl ether 1494.11
    1,2-dichlorobenzene 485.7
    ethyl lactate 434.51
    propylene carbonate 1069.52
    n-methylformamide 1454.56
    2-pentanol 2485.98
    n-pentane 406.7
    1-propoxy-2-propanol 2076.64
    1-methoxy-2-propyl acetate 1372.07
    2-(2-methoxypropoxy) propanol 709.35
    mesitylene 297.93
    ε-caprolactone 2060.74
    p-cymene 197.8
    epichlorohydrin 2763.15
    1,1,1-trichloroethane 1217.62
    2-aminoethanol 1257.75
    morpholine-4-carbaldehyde 1620.41
    sulfolane 2837.61
    2,2,4-trimethylpentane 145.88
    2-methyltetrahydrofuran 4267.59
    n-hexyl acetate 1171.52
    isooctane 146.4
    2-(2-butoxyethoxy)ethanol 1221.52
    sec-butyl acetate 1122.42
    tert-butyl acetate 1827.41
    decalin 187.66
    glycerin 706.48
    diglyme 1937.51
    acrylic acid 603.04
    isopropyl myristate 355.75
    n-butyric acid 2689.35
    acetyl acetate 639.23
    di(2-ethylhexyl) phthalate 282.85
    ethyl propionate 1079.47
    nitromethane 1599.11
    1,2-diethoxyethane 1695.94
    benzonitrile 623.75
    trioctyl phosphate 248.75
    1-bromopropane 1367.09
    gamma-valerolactone 3208.71
    n-decanol 351.09
    triethyl phosphate 282.42
    4-methyl-2-pentanol 1215.63
    propionitrile 1271.52
    vinylene carbonate 691.93
    1,1,2-trichlorotrifluoroethane 1261.64
    DMS 448.31
    cumene 231.46
    2-octanol 518.29
    2-hexanone 2029.32
    octyl acetate 431.62
    limonene 436.14
    1,2-dimethoxyethane 2857.41
    ethyl orthosilicate 315.11
    tributyl phosphate 309.68
    diacetone alcohol 1886.2
    N,N-dimethylaniline 403.93
    acrylonitrile 957.47
    aniline 718.23
    1,3-propanediol 1862.42
    bromobenzene 510.56
    dibromomethane 1183.76
    1,1,2,2-tetrachloroethane 1760.89
    2-methyl-cyclohexyl acetate 675.19
    tetrabutyl urea 384.77
    diisobutyl methanol 546.19
    2-phenylethanol 668.8
    styrene 355.17
    dioctyl adipate 460.01
    dimethyl sulfate 392.27
    ethyl butyrate 1023.24
    methyl lactate 498.82
    butyl lactate 655.72
    diethyl carbonate 419.05
    propanediol butyl ether 1007.93
    triethyl orthoformate 607.92
    p-tert-butyltoluene 216.18
    methyl 4-tert-butylbenzoate 508.57
    morpholine 4185.21
    tert-butylamine 3203.84
    n-dodecanol 248.17
    dimethoxymethane 1926.03
    ethylene carbonate 724.36
    cyrene 560.45
    2-ethoxyethyl acetate 879.67
    2-ethylhexyl acetate 1149.29
    1,2,4-trichlorobenzene 512.57
    4-methylpyridine 1352.32
    dibutyl ether 1044.91
    2,6-dimethyl-4-heptanol 546.19
    DEF 2079.2
    dimethyl isosorbide 1142.61
    tetrachloroethylene 1099.36
    eugenol 492.62
    triacetin 636.16
    span 80 756.48
    1,4-butanediol 698.03
    1,1-dichloroethane 1819.35
    2-methyl-1-pentanol 1704.6
    methyl formate 604.77
    2-methyl-1-butanol 2243.63
    n-decane 77.83
    butyronitrile 1991.17
    3,7-dimethyl-1-octanol 667.13
    1-chlorooctane 392.24
    1-chlorotetradecane 110.52
    n-nonane 83.88
    undecane 49.76
    tert-butylcyclohexane 207.2
    cyclooctane 129.19
    cyclopentanol 2649.29
    tetrahydropyran 4480.69
    tert-amyl methyl ether 1809.0
    2,5,8-trioxanonane 1104.65
    1-hexene 2352.34
    2-isopropoxyethanol 1473.85
    2,2,2-trifluoroethanol 234.3
    methyl butyrate 1591.13

    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