Methyl 2-methylpentanoate

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  • Identifiers

    CAS number
    2177-77-7

    Molecular formula
    C7H14O2

    SMILES
    CCCC(C)C(=O)OC

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Fragrance
    Fruity 98.46%
    Sweet 73.42%
    Apple 71.02%
    Pineapple 67.18%
    Tropical 66.4%
    Green 65.59%
    Banana 59.79%
    Berry 47.42%
    Ethereal 47.15%
    Ripe 47.03%

     

    Flavor
    Fruity 86.83%
    Apple 57.07%
    Green 54.27%
    Tropical 50.75%
    Pineapple 48.91%
    Sweet 45.29%
    Berry 43.98%
    Ripe 31.97%
    Pear 31.95%
    Floral 31.81%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    7.99 (neutral)

    Molecular weight
    130.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point

    • 45.00 °C. @ 0.20 mm Hg

    Flash point

    • 37.2 ˚C est.

  • Synonyms

    • Methyl 2-methylpentanoate
    • 2177-77-7
    • Methyl 2-methylvalerate
    • 2-Methylpentanoic acid methyl ester
    • Pentanoic acid, 2-methyl-, methyl ester
    • Valeric acid, 2-methyl-, methyl ester
    • FEMA No. 3707
    • 25KKE63345
    • methylpentanoic acid methyl ester
    • UNII-25KKE63345
    • FEMA 3707
    • DTXSID90862856
    • 2-Methylvaleric acid, methyl ester
    • EINECS 218-543-9
    • METHYL 2-METHYLPENTANOATE [FHFI]
    • (+/-)-METHYL 2-METHYLPENTANOATE
    • AI3-28502
    • METHYL 2-METHYLPENTANOATE, (+/-)-
    • .ALPHA.-METHYLPENTANOIC ACID METHYL ESTER
    • methyl 2-methyl valerate
    • Methyl 2-methylpentanoate #
    • Methyl 2-methylpentanoic acid
    • SCHEMBL184608
    • METHYL2-METHYLPENTANOATE
    • DTXCID70811569
    • CHEBI:179995
    • Methyl (+/-)-2-methylpentanoate
    • Methyl 2-methylpentanoate, >=98%
    • LMFA07010942
    • MFCD00036653
    • AKOS009157922
    • Methyl (A+-)-2-methylpentanoic acid
    • AS-77423
    • DB-045694
    • CS-0449632
    • NS00049964
    • ALPHA-METHYLPENTANOIC ACID METHYL ESTER
    • D92993
    • Q27253977

  • Applications

    Methyl 2-methylpentanoate is the ester of 2-methylpentanoic acid (isocaproic acid). In industry, it is primarily used as a fragrance and/or flavor ingredient, owing to its fruity, warm aroma. It is commonly used as an odorant in fragrances and cosmetics, and can function as a solvent or solvent intermediary in chemical and polymer processing. It is also used in personal care and household formulations as a fragrance component, and can serve as an intermediate in the synthesis of other fragrance compounds. Additionally, it may be used as a solvent in coatings, inks, and cleaning formulations, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2841.18
    methanol 3847.89
    isopropanol 2028.25
    water 5.87
    ethyl acetate 813.5
    n-propanol 1907.5
    acetone 1044.04
    n-butanol 1764.88
    acetonitrile 1739.15
    DMF 1060.84
    toluene 519.44
    isobutanol 1393.77
    1,4-dioxane 2129.8
    methyl acetate 894.19
    THF 1691.97
    2-butanone 989.87
    n-pentanol 1386.12
    sec-butanol 1787.5
    n-hexane 259.48
    ethylene glycol 408.28
    NMP 965.28
    cyclohexane 379.62
    DMSO 975.06
    n-butyl acetate 1162.49
    n-octanol 727.86
    chloroform 4247.8
    n-propyl acetate 726.1
    acetic acid 1850.35
    dichloromethane 3688.08
    cyclohexanone 1401.02
    propylene glycol 497.26
    isopropyl acetate 463.71
    DMAc 793.46
    2-ethoxyethanol 1288.45
    isopentanol 1360.0
    n-heptane 182.13
    ethyl formate 988.56
    1,2-dichloroethane 1537.15
    n-hexanol 1333.57
    2-methoxyethanol 1777.63
    isobutyl acetate 451.65
    tetrachloromethane 887.71
    n-pentyl acetate 711.29
    transcutol 2074.79
    n-heptanol 710.83
    ethylbenzene 392.6
    MIBK 462.82
    2-propoxyethanol 1398.3
    tert-butanol 2026.32
    MTBE 1231.83
    2-butoxyethanol 939.32
    propionic acid 1050.35
    o-xylene 364.75
    formic acid 751.74
    diethyl ether 1119.13
    m-xylene 353.85
    p-xylene 542.6
    chlorobenzene 944.59
    dimethyl carbonate 173.23
    n-octane 87.74
    formamide 778.61
    cyclopentanone 1154.87
    2-pentanone 728.0
    anisole 678.86
    cyclopentyl methyl ether 753.5
    gamma-butyrolactone 1367.6
    1-methoxy-2-propanol 1001.33
    pyridine 1668.13
    3-pentanone 487.0
    furfural 1545.84
    n-dodecane 69.66
    diethylene glycol 836.13
    diisopropyl ether 287.38
    tert-amyl alcohol 1738.75
    acetylacetone 540.59
    n-hexadecane 77.6
    acetophenone 589.88
    methyl propionate 489.13
    isopentyl acetate 936.28
    trichloroethylene 2936.39
    n-nonanol 572.74
    cyclohexanol 1277.68
    benzyl alcohol 715.4
    2-ethylhexanol 798.96
    isooctanol 565.49
    dipropyl ether 582.63
    1,2-dichlorobenzene 810.46
    ethyl lactate 300.14
    propylene carbonate 858.34
    n-methylformamide 983.58
    2-pentanol 1052.93
    n-pentane 252.47
    1-propoxy-2-propanol 952.0
    1-methoxy-2-propyl acetate 532.39
    2-(2-methoxypropoxy) propanol 583.64
    mesitylene 235.12
    ε-caprolactone 1234.88
    p-cymene 305.17
    epichlorohydrin 1768.04
    1,1,1-trichloroethane 1714.74
    2-aminoethanol 907.4
    morpholine-4-carbaldehyde 1222.95
    sulfolane 1187.01
    2,2,4-trimethylpentane 139.33
    2-methyltetrahydrofuran 1619.92
    n-hexyl acetate 950.98
    isooctane 98.65
    2-(2-butoxyethoxy)ethanol 804.34
    sec-butyl acetate 461.95
    tert-butyl acetate 511.03
    decalin 156.85
    glycerin 549.7
    diglyme 1420.79
    acrylic acid 846.99
    isopropyl myristate 300.69
    n-butyric acid 1467.08
    acetyl acetate 423.71
    di(2-ethylhexyl) phthalate 301.33
    ethyl propionate 485.68
    nitromethane 1622.22
    1,2-diethoxyethane 877.09
    benzonitrile 1209.55
    trioctyl phosphate 239.35
    1-bromopropane 1184.84
    gamma-valerolactone 1613.49
    n-decanol 389.94
    triethyl phosphate 260.03
    4-methyl-2-pentanol 531.28
    propionitrile 1319.29
    vinylene carbonate 923.64
    1,1,2-trichlorotrifluoroethane 1193.93
    DMS 389.33
    cumene 287.19
    2-octanol 550.3
    2-hexanone 836.04
    octyl acetate 406.3
    limonene 461.5
    1,2-dimethoxyethane 1717.78
    ethyl orthosilicate 271.51
    tributyl phosphate 276.75
    diacetone alcohol 601.51
    N,N-dimethylaniline 436.69
    acrylonitrile 1423.86
    aniline 739.81
    1,3-propanediol 1305.65
    bromobenzene 987.91
    dibromomethane 2349.82
    1,1,2,2-tetrachloroethane 2204.39
    2-methyl-cyclohexyl acetate 495.6
    tetrabutyl urea 335.18
    diisobutyl methanol 379.47
    2-phenylethanol 702.54
    styrene 522.65
    dioctyl adipate 398.67
    dimethyl sulfate 241.71
    ethyl butyrate 663.48
    methyl lactate 281.7
    butyl lactate 481.25
    diethyl carbonate 431.54
    propanediol butyl ether 725.48
    triethyl orthoformate 416.8
    p-tert-butyltoluene 281.6
    methyl 4-tert-butylbenzoate 476.01
    morpholine 2286.94
    tert-butylamine 1477.09
    n-dodecanol 279.75
    dimethoxymethane 633.23
    ethylene carbonate 753.93
    cyrene 444.51
    2-ethoxyethyl acetate 684.84
    2-ethylhexyl acetate 718.1
    1,2,4-trichlorobenzene 873.18
    4-methylpyridine 1489.29
    dibutyl ether 635.49
    2,6-dimethyl-4-heptanol 379.47
    DEF 816.87
    dimethyl isosorbide 779.02
    tetrachloroethylene 1625.82
    eugenol 531.84
    triacetin 511.28
    span 80 583.19
    1,4-butanediol 654.36
    1,1-dichloroethane 1926.01
    2-methyl-1-pentanol 1163.59
    methyl formate 690.06
    2-methyl-1-butanol 1303.0
    n-decane 121.22
    butyronitrile 1653.32
    3,7-dimethyl-1-octanol 608.34
    1-chlorooctane 444.09
    1-chlorotetradecane 167.87
    n-nonane 127.98
    undecane 87.59
    tert-butylcyclohexane 170.62
    cyclooctane 99.35
    cyclopentanol 1212.06
    tetrahydropyran 1886.14
    tert-amyl methyl ether 817.04
    2,5,8-trioxanonane 854.69
    1-hexene 793.12
    2-isopropoxyethanol 838.4
    2,2,2-trifluoroethanol 403.04
    methyl butyrate 821.2

    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