Undecenoic acid, 3-methylbutyl ester

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  • Identifiers

    CAS number
    12262-03-2

    Molecular formula
    C16H30O2

    SMILES
    CCCC/C=C/CCCCC(=O)OCCC(C)C

  • Odor profile

    Fruity 70.57%
    Oily 62.09%
    Fatty 59.92%
    Waxy 57.93%
    Winey 53.76%
    Floral 49.85%
    Green 49.07%
    Rose 45.77%
    Herbal 44.77%
    Cognac 44.2%

    Scent© AI

  • Properties

    XLogP3-AA
    5.5

    Molecular weight
    254.41 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    298°C

    Flash point est.
    132.44 ˚C

  • Synonyms

    • Undecenoic acid, 3-methylbutyl ester
    • EINECS 235-514-6
    • 12262-03-2
    • Isopentyl undecenoate
    • SCHEMBL3506696

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2529.63
    methanol 1626.35
    isopropanol 2561.19
    water 0.04
    ethyl acetate 3301.28
    n-propanol 2122.27
    acetone 3966.28
    n-butanol 2257.75
    acetonitrile 1619.18
    DMF 1887.37
    toluene 1344.62
    isobutanol 1881.79
    1,4-dioxane 3154.77
    methyl acetate 1860.51
    THF 5244.86
    2-butanone 3081.72
    n-pentanol 1568.19
    sec-butanol 2431.83
    n-hexane 1009.71
    ethylene glycol 64.89
    NMP 1896.0
    cyclohexane 1936.55
    DMSO 2339.96
    n-butyl acetate 2563.44
    n-octanol 759.17
    chloroform 5159.27
    n-propyl acetate 2394.32
    acetic acid 1215.65
    dichloromethane 4875.53
    cyclohexanone 4907.49
    propylene glycol 252.59
    isopropyl acetate 2254.2
    DMAc 1783.73
    2-ethoxyethanol 1309.54
    isopentanol 2143.87
    n-heptane 418.58
    ethyl formate 1157.68
    1,2-dichloroethane 3627.1
    n-hexanol 1520.14
    2-methoxyethanol 1679.64
    isobutyl acetate 1453.07
    tetrachloromethane 912.24
    n-pentyl acetate 1683.18
    transcutol 4928.95
    n-heptanol 688.98
    ethylbenzene 806.8
    MIBK 1854.86
    2-propoxyethanol 1643.44
    tert-butanol 2897.18
    MTBE 3731.9
    2-butoxyethanol 1035.03
    propionic acid 1028.22
    o-xylene 829.19
    formic acid 134.4
    diethyl ether 3980.75
    m-xylene 875.79
    p-xylene 1091.16
    chlorobenzene 1787.63
    dimethyl carbonate 340.08
    n-octane 161.62
    formamide 256.63
    cyclopentanone 3443.76
    2-pentanone 3195.29
    anisole 1194.19
    cyclopentyl methyl ether 2923.41
    gamma-butyrolactone 2798.99
    1-methoxy-2-propanol 1608.94
    pyridine 2814.04
    3-pentanone 1854.63
    furfural 1852.51
    n-dodecane 89.03
    diethylene glycol 612.97
    diisopropyl ether 1232.94
    tert-amyl alcohol 2479.68
    acetylacetone 2270.25
    n-hexadecane 107.87
    acetophenone 1107.89
    methyl propionate 1540.34
    isopentyl acetate 2331.02
    trichloroethylene 5252.2
    n-nonanol 674.05
    cyclohexanol 2611.95
    benzyl alcohol 846.34
    2-ethylhexanol 1094.13
    isooctanol 643.07
    dipropyl ether 1760.89
    1,2-dichlorobenzene 1498.41
    ethyl lactate 563.61
    propylene carbonate 1724.44
    n-methylformamide 719.98
    2-pentanol 2008.27
    n-pentane 639.83
    1-propoxy-2-propanol 1568.04
    1-methoxy-2-propyl acetate 1628.89
    2-(2-methoxypropoxy) propanol 964.16
    mesitylene 595.32
    ε-caprolactone 3314.73
    p-cymene 500.0
    epichlorohydrin 3691.63
    1,1,1-trichloroethane 3707.54
    2-aminoethanol 320.73
    morpholine-4-carbaldehyde 1807.03
    sulfolane 2789.03
    2,2,4-trimethylpentane 278.36
    2-methyltetrahydrofuran 4825.52
    n-hexyl acetate 2068.35
    isooctane 218.3
    2-(2-butoxyethoxy)ethanol 1382.61
    sec-butyl acetate 1757.85
    tert-butyl acetate 2169.03
    decalin 499.01
    glycerin 240.48
    diglyme 2526.06
    acrylic acid 542.38
    isopropyl myristate 684.33
    n-butyric acid 2569.25
    acetyl acetate 1386.54
    di(2-ethylhexyl) phthalate 488.39
    ethyl propionate 1784.89
    nitromethane 1807.91
    1,2-diethoxyethane 2409.13
    benzonitrile 1323.05
    trioctyl phosphate 377.93
    1-bromopropane 3092.12
    gamma-valerolactone 3704.68
    n-decanol 452.29
    triethyl phosphate 547.69
    4-methyl-2-pentanol 1018.6
    propionitrile 1470.74
    vinylene carbonate 1269.39
    1,1,2-trichlorotrifluoroethane 1619.16
    DMS 926.31
    cumene 530.52
    2-octanol 615.69
    2-hexanone 2312.59
    octyl acetate 817.97
    limonene 998.95
    1,2-dimethoxyethane 2752.19
    ethyl orthosilicate 582.84
    tributyl phosphate 524.33
    diacetone alcohol 1567.77
    N,N-dimethylaniline 778.84
    acrylonitrile 1135.91
    aniline 1222.05
    1,3-propanediol 799.89
    bromobenzene 2022.48
    dibromomethane 3852.84
    1,1,2,2-tetrachloroethane 4735.05
    2-methyl-cyclohexyl acetate 1172.87
    tetrabutyl urea 650.82
    diisobutyl methanol 671.64
    2-phenylethanol 865.18
    styrene 1046.93
    dioctyl adipate 901.79
    dimethyl sulfate 502.16
    ethyl butyrate 1735.21
    methyl lactate 450.84
    butyl lactate 963.26
    diethyl carbonate 896.78
    propanediol butyl ether 889.87
    triethyl orthoformate 1045.07
    p-tert-butyltoluene 459.19
    methyl 4-tert-butylbenzoate 909.54
    morpholine 4361.95
    tert-butylamine 2054.39
    n-dodecanol 335.18
    dimethoxymethane 1436.55
    ethylene carbonate 1304.08
    cyrene 696.66
    2-ethoxyethyl acetate 1621.71
    2-ethylhexyl acetate 1780.8
    1,2,4-trichlorobenzene 1616.46
    4-methylpyridine 2928.44
    dibutyl ether 1787.14
    2,6-dimethyl-4-heptanol 671.64
    DEF 2385.29
    dimethyl isosorbide 1521.03
    tetrachloroethylene 2781.17
    eugenol 764.96
    triacetin 1331.59
    span 80 1069.94
    1,4-butanediol 307.03
    1,1-dichloroethane 4134.62
    2-methyl-1-pentanol 1447.34
    methyl formate 461.71
    2-methyl-1-butanol 1936.67
    n-decane 189.21
    butyronitrile 2397.26
    3,7-dimethyl-1-octanol 834.73
    1-chlorooctane 790.22
    1-chlorotetradecane 264.03
    n-nonane 208.02
    undecane 121.69
    tert-butylcyclohexane 378.24
    cyclooctane 433.52
    cyclopentanol 2020.97
    tetrahydropyran 6224.41
    tert-amyl methyl ether 2143.91
    2,5,8-trioxanonane 1501.16
    1-hexene 2373.27
    2-isopropoxyethanol 1126.3
    2,2,2-trifluoroethanol 250.04
    methyl butyrate 2547.62

    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