Hexanoic acid, 2-methylbutyl ester

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  • Identifiers

    CAS number
    2601-13-0

    Molecular formula
    C11H22O2

    SMILES
    CCCCCC(=O)OCC(C)CC

  • Odor profile

    Fragrance
    Fruity 96.24%
    Apple 70.5%
    Green 68.86%
    Winey 55.59%
    Pineapple 53.08%
    Oily 49.73%
    Banana 48.67%
    Sweet 48.57%
    Fatty 47.04%
    Herbal 46.09%

     

    Flavor
    Fruity 86.34%
    Green 76.48%
    Apple 56.29%
    Sweet 53.0%
    Pineapple 50.69%
    Tropical 46.19%
    Herbal 43.02%
    Berry 40.0%
    Waxy 38.56%
    Pear 38.33%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    8.13 (weak base)

    Molecular weight
    186.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    216°C

    Flash point

    • 83.82 ˚C est.

  • Synonyms

    • 2-Methylbutyl hexanoate
    • 2-Methylbutyl caproate
    • 2601-13-0
    • Hexanoic acid, 2-methylbutyl ester
    • EINECS 220-005-3
    • WE(4:0(2Me)/6:0)
    • AI3-33716
    • DTXSID30862996
    • Methyl 2-butyl hexanoate
    • 2-methyl butyl hexanoate
    • 2-Methylbutyl hexanoate #
    • SCHEMBL2856042
    • DTXCID50811683
    • CHEBI:156542
    • LMFA07010571
    • AKOS006272820
    • DB-365188
    • NS00066792
    • 220-005-3

  • Applications

    Hexanoic acid, 2-methylbutyl ester (CAS 2601-13-0) is primarily used as a fragrance ingredient in perfumery, contributing fruity notes to a wide range of formulations; it may be used as a flavor/aroma component in food applications; in cosmetics and personal care it serves as a scent ingredient; in household products and cleaning formulations it functions as an odorant additive; it is also encountered as an intermediate in fragrance synthesis and can act as a processing aid or solvent within fragrance formulations; in coatings, inks, and some polymer or plastics formulations it may be used to impart fragrance or aid scent release. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 7752.86
    methanol 7005.17
    isopropanol 6363.53
    water 0.48
    ethyl acetate 6544.81
    n-propanol 5107.28
    acetone 8073.07
    n-butanol 4891.93
    acetonitrile 5214.82
    DMF 4898.21
    toluene 1875.32
    isobutanol 4153.61
    1,4-dioxane 6237.08
    methyl acetate 4117.63
    THF 7339.43
    2-butanone 5623.94
    n-pentanol 3194.75
    sec-butanol 5013.49
    n-hexane 1000.04
    ethylene glycol 414.11
    NMP 3100.42
    cyclohexane 1602.59
    DMSO 4378.95
    n-butyl acetate 5913.35
    n-octanol 1480.72
    chloroform 9219.64
    n-propyl acetate 3618.63
    acetic acid 4309.7
    dichloromethane 8050.31
    cyclohexanone 7493.65
    propylene glycol 909.11
    isopropyl acetate 4158.25
    DMAc 3182.43
    2-ethoxyethanol 2666.34
    isopentanol 4481.12
    n-heptane 455.49
    ethyl formate 3210.45
    1,2-dichloroethane 5675.2
    n-hexanol 3635.06
    2-methoxyethanol 4196.52
    isobutyl acetate 2129.15
    tetrachloromethane 1399.79
    n-pentyl acetate 2600.29
    transcutol 8322.14
    n-heptanol 1385.14
    ethylbenzene 1132.54
    MIBK 2685.31
    2-propoxyethanol 3829.21
    tert-butanol 6569.44
    MTBE 6115.74
    2-butoxyethanol 2119.03
    propionic acid 2831.12
    o-xylene 1080.61
    formic acid 797.02
    diethyl ether 5608.54
    m-xylene 1159.48
    p-xylene 1660.27
    chlorobenzene 2971.02
    dimethyl carbonate 666.98
    n-octane 193.17
    formamide 1212.02
    cyclopentanone 5398.83
    2-pentanone 5101.09
    anisole 1939.78
    cyclopentyl methyl ether 3418.73
    gamma-butyrolactone 5024.47
    1-methoxy-2-propanol 3363.94
    pyridine 6017.95
    3-pentanone 2616.01
    furfural 3916.87
    n-dodecane 134.26
    diethylene glycol 1711.86
    diisopropyl ether 1586.82
    tert-amyl alcohol 5068.02
    acetylacetone 4161.22
    n-hexadecane 159.18
    acetophenone 1802.88
    methyl propionate 2754.56
    isopentyl acetate 4883.31
    trichloroethylene 9562.59
    n-nonanol 1207.48
    cyclohexanol 4272.91
    benzyl alcohol 1588.5
    2-ethylhexanol 2285.14
    isooctanol 1195.93
    dipropyl ether 2529.62
    1,2-dichlorobenzene 2281.35
    ethyl lactate 860.03
    propylene carbonate 3144.77
    n-methylformamide 2297.7
    2-pentanol 3750.18
    n-pentane 710.46
    1-propoxy-2-propanol 3159.92
    1-methoxy-2-propyl acetate 2917.75
    2-(2-methoxypropoxy) propanol 1596.07
    mesitylene 741.24
    ε-caprolactone 5823.23
    p-cymene 751.31
    epichlorohydrin 6293.53
    1,1,1-trichloroethane 5607.68
    2-aminoethanol 1313.42
    morpholine-4-carbaldehyde 3598.71
    sulfolane 3984.86
    2,2,4-trimethylpentane 300.33
    2-methyltetrahydrofuran 6506.42
    n-hexyl acetate 3251.51
    isooctane 265.12
    2-(2-butoxyethoxy)ethanol 2378.26
    sec-butyl acetate 2537.07
    tert-butyl acetate 3148.84
    decalin 521.81
    glycerin 884.58
    diglyme 4329.7
    acrylic acid 1835.02
    isopropyl myristate 1000.77
    n-butyric acid 6373.22
    acetyl acetate 2781.24
    di(2-ethylhexyl) phthalate 788.24
    ethyl propionate 2579.08
    nitromethane 5502.72
    1,2-diethoxyethane 4006.89
    benzonitrile 2983.4
    trioctyl phosphate 583.4
    1-bromopropane 4200.86
    gamma-valerolactone 6299.73
    n-decanol 797.26
    triethyl phosphate 791.36
    4-methyl-2-pentanol 1857.92
    propionitrile 4068.85
    vinylene carbonate 2638.43
    1,1,2-trichlorotrifluoroethane 3230.55
    DMS 1523.76
    cumene 746.6
    2-octanol 1142.79
    2-hexanone 3340.03
    octyl acetate 1214.94
    limonene 1370.22
    1,2-dimethoxyethane 5431.05
    ethyl orthosilicate 813.95
    tributyl phosphate 805.9
    diacetone alcohol 2630.63
    N,N-dimethylaniline 1159.52
    acrylonitrile 3664.87
    aniline 2162.85
    1,3-propanediol 2478.62
    bromobenzene 3280.49
    dibromomethane 5967.13
    1,1,2,2-tetrachloroethane 7483.13
    2-methyl-cyclohexyl acetate 1718.78
    tetrabutyl urea 914.88
    diisobutyl methanol 1163.5
    2-phenylethanol 1823.77
    styrene 1592.5
    dioctyl adipate 1314.14
    dimethyl sulfate 870.85
    ethyl butyrate 2979.53
    methyl lactate 912.71
    butyl lactate 1557.5
    diethyl carbonate 1546.45
    propanediol butyl ether 1725.43
    triethyl orthoformate 1524.17
    p-tert-butyltoluene 719.69
    methyl 4-tert-butylbenzoate 1359.49
    morpholine 8263.55
    tert-butylamine 4303.07
    n-dodecanol 575.92
    dimethoxymethane 2538.79
    ethylene carbonate 2602.88
    cyrene 1049.35
    2-ethoxyethyl acetate 2521.94
    2-ethylhexyl acetate 3333.38
    1,2,4-trichlorobenzene 2478.74
    4-methylpyridine 5651.42
    dibutyl ether 2435.3
    2,6-dimethyl-4-heptanol 1163.5
    DEF 4221.62
    dimethyl isosorbide 2192.34
    tetrachloroethylene 4700.25
    eugenol 1346.29
    triacetin 1784.94
    span 80 1701.18
    1,4-butanediol 977.64
    1,1-dichloroethane 7151.8
    2-methyl-1-pentanol 2827.96
    methyl formate 1521.31
    2-methyl-1-butanol 3785.25
    n-decane 260.39
    butyronitrile 5701.39
    3,7-dimethyl-1-octanol 1559.4
    1-chlorooctane 1062.46
    1-chlorotetradecane 362.02
    n-nonane 272.69
    undecane 179.38
    tert-butylcyclohexane 464.84
    cyclooctane 354.72
    cyclopentanol 3523.47
    tetrahydropyran 8410.5
    tert-amyl methyl ether 3267.05
    2,5,8-trioxanonane 2466.31
    1-hexene 3202.64
    2-isopropoxyethanol 2076.75
    2,2,2-trifluoroethanol 830.25
    methyl butyrate 4300.85

    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
Genet headspace 2 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.01%