Methyl 2-methylbutyrate

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  • Identifiers

    CAS number
    868-57-5

    Molecular formula
    C6H12O2

    SMILES
    CCC(C)C(=O)OC

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 776.0
    • Carbowax: 1012.83

  • Odor profile

    Fruity 98.3%
    Sweet 81.51%
    Apple 72.67%
    Pineapple 70.44%
    Tropical 67.95%
    Green 67.88%
    Ethereal 64.97%
    Banana 63.1%
    Rummy 50.05%
    Ripe 49.82%

    Scent© AI

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    7.7 (neutral)

    Molecular weight
    116.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    118°C

    Flash point est.
    23.61 ˚C

    Solubility expt.

    • soluble in alcohol, most fixed oils; insoluble in water

  • Synonyms

    • Methyl 2-methylbutyrate
    • 868-57-5
    • METHYL 2-METHYLBUTANOATE
    • Butanoic acid, 2-methyl-, methyl ester
    • METHYL2-METHYLBUTYRATE
    • Butyric acid, 2-methyl-, methyl ester
    • Methyl DL-2-Methylbutyrate
    • Methyl anteisovalerate
    • Methyl (S)-2-Methylbutanoate
    • FEMA No. 2719
    • 2-Methylbutyric acid methyl ester
    • Methyl alpha-methylbutyrate
    • Methyl alpha-methylbutanoate
    • dl-2-Methylbutyric acid methyl ester
    • Methyl .alpha.-methylbutyrate
    • Methyl .alpha.-methylbutanoate
    • OLG4D4939V
    • DTXSID1052587
    • (+/-)-Methyl 2-methylbutanoate
    • 2-methylbutanoic acid methyl ester
    • Methyl 2-methylbutyrate (natural)
    • EINECS 212-778-0
    • AI3-34461
    • Butyric acid, .alpha.-methyl-, methyl ester
    • DTXCID2031160
    • CHEBI:88538
    • 2-Methylbutyric acid-methyl ester
    • METHYL 2-METHYLBUTYRATE [FCC]
    • METHYL 2-METHYLBUTYRATE [FHFI]
    • METHYL DL-.ALPHA.-METHYLBUTYRATE
    • (+/-)-METHYL .ALPHA.-METHYLBUTYRATE
    • .ALPHA.-METHYLBUTYRIC ACID METHYL ESTER
    • methyl 2-methyl butyrate
    • 53955-81-0
    • UNII-OLG4D4939V
    • MFCD00009335
    • SCHEMBL108113
    • Methyl 2-methylbutyrate, 99%
    • (+/-)-Methyl a-methylbutyrate
    • CHEMBL2287316
    • FEMA 2719
    • a-Methylbutyric acid methyl ester
    • Methyl (+/-)-2-methylbutanoate
    • 2-Methylbutyric acid, methyl ester
    • 2-methyl-butanoic acid methyl ester
    • AAA86857
    • 2-Methylbutanoic acid, methyl ester
    • Tox21_303742
    • LMFA07010934
    • METHYL DL-ALPHA-METHYLBUTYRATE
    • AKOS009117977
    • alpha-methyl-butyric acid methyl ester
    • FS-3839
    • Methyl ester of 2-methyl-butanoic acid
    • NCGC00357048-01
    • CAS-868-57-5
    • (+/-)-METHYL ALPHA-METHYLBUTYRATE
    • DB-056956
    • ALPHA-METHYLBUTYRIC ACID METHYL ESTER
    • CS-0132254
    • M0758
    • Methyl 2-methylbutyrate, >=98%, FCC, FG
    • Methyl 2-methylbutyrate, analytical standard
    • NS00012916
    • E75864
    • EN300-254095
    • Butanoic acid, 2-methyl-, methyl ester, ( )-
    • BUTYRIC ACID, ALPHA-METHYL-, METHYL ESTER
    • Butanoic acid, 2-methyl-, methyl ester, (plusmn)-
    • Butanoic acid, 2-methyl-, methyl ester, (.+/-.)-
    • Methyl 2-methylbutyrate, natural, >=98%, FCC, FG
    • Q24734848
    • 212-778-0

  • Applications

    Methyl 2-methylbutyrate (CAS 868-57-5) is a volatile fruity ester smelling of apple, strawberry and pineapple, widely employed as a flavoring agent in foods and beverages (candies, baked goods, soft drinks, light alcohols), as a fragrance note in tobacco, fine perfumes, reed diffusers and scented candles; it additionally serves as a mild solvent for resins, coatings and inks, enhancing solvency and diffusion, as a reference standard in GC/MS flavor analysis, as an intermediate in the synthesis of pharmaceuticals, veterinary drugs and crop-protection chemicals, as a fruit-odor mimic in sensory studies, a training odor for detection dogs, and a component of calibration mixtures for biosensors and gas sensors; recognized as FEMA/GRAS and readily biodegradable with a low toxicity profile, it offers a sustainable, versatile option for the flavor, fragrance and specialty-chemical industries.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2305.86
    methanol 3290.67
    isopropanol 1888.93
    water 27.93
    ethyl acetate 1104.08
    n-propanol 1817.42
    acetone 1784.15
    n-butanol 1402.55
    acetonitrile 2348.35
    DMF 1624.36
    toluene 470.31
    isobutanol 1472.85
    1,4-dioxane 2278.29
    methyl acetate 1331.76
    THF 2043.95
    2-butanone 1440.03
    n-pentanol 1208.69
    sec-butanol 1727.03
    n-hexane 269.34
    ethylene glycol 524.93
    NMP 1678.79
    cyclohexane 266.6
    DMSO 1585.26
    n-butyl acetate 925.49
    n-octanol 673.57
    chloroform 4175.44
    n-propyl acetate 879.66
    acetic acid 2676.39
    dichloromethane 3655.2
    cyclohexanone 1652.4
    propylene glycol 643.15
    isopropyl acetate 635.69
    DMAc 1089.24
    2-ethoxyethanol 1502.15
    isopentanol 1242.71
    n-heptane 109.89
    ethyl formate 1021.32
    1,2-dichloroethane 1886.56
    n-hexanol 942.71
    2-methoxyethanol 1835.13
    isobutyl acetate 545.42
    tetrachloromethane 1036.77
    n-pentyl acetate 758.22
    transcutol 2580.33
    n-heptanol 604.3
    ethylbenzene 393.53
    MIBK 663.97
    2-propoxyethanol 1292.27
    tert-butanol 2175.3
    MTBE 1413.61
    2-butoxyethanol 940.23
    propionic acid 1693.71
    o-xylene 401.95
    formic acid 1069.89
    diethyl ether 1184.57
    m-xylene 370.08
    p-xylene 573.62
    chlorobenzene 1021.0
    dimethyl carbonate 291.06
    n-octane 72.66
    formamide 1186.29
    cyclopentanone 1904.99
    2-pentanone 1007.24
    anisole 786.12
    cyclopentyl methyl ether 1032.53
    gamma-butyrolactone 2229.96
    1-methoxy-2-propanol 1169.25
    pyridine 1516.46
    3-pentanone 782.49
    furfural 1926.74
    n-dodecane 57.85
    diethylene glycol 912.03
    diisopropyl ether 392.06
    tert-amyl alcohol 1858.46
    acetylacetone 927.62
    n-hexadecane 65.19
    acetophenone 719.6
    methyl propionate 747.59
    isopentyl acetate 815.11
    trichloroethylene 3793.11
    n-nonanol 533.0
    cyclohexanol 1140.89
    benzyl alcohol 736.54
    2-ethylhexanol 605.58
    isooctanol 529.66
    dipropyl ether 487.23
    1,2-dichlorobenzene 1004.9
    ethyl lactate 406.62
    propylene carbonate 1190.52
    n-methylformamide 1418.5
    2-pentanol 1051.36
    n-pentane 208.97
    1-propoxy-2-propanol 857.18
    1-methoxy-2-propyl acetate 599.13
    2-(2-methoxypropoxy) propanol 609.83
    mesitylene 270.84
    ε-caprolactone 1501.9
    p-cymene 263.63
    epichlorohydrin 2293.53
    1,1,1-trichloroethane 2234.74
    2-aminoethanol 1072.39
    morpholine-4-carbaldehyde 1671.21
    sulfolane 2352.34
    2,2,4-trimethylpentane 160.88
    2-methyltetrahydrofuran 1960.09
    n-hexyl acetate 1058.71
    isooctane 107.27
    2-(2-butoxyethoxy)ethanol 925.47
    sec-butyl acetate 556.91
    tert-butyl acetate 792.54
    decalin 156.17
    glycerin 729.59
    diglyme 1586.28
    acrylic acid 1453.17
    isopropyl myristate 325.39
    n-butyric acid 1672.1
    acetyl acetate 699.09
    di(2-ethylhexyl) phthalate 316.29
    ethyl propionate 680.24
    nitromethane 3069.98
    1,2-diethoxyethane 940.82
    benzonitrile 1198.16
    trioctyl phosphate 251.67
    1-bromopropane 1195.35
    gamma-valerolactone 2161.74
    n-decanol 368.33
    triethyl phosphate 283.68
    4-methyl-2-pentanol 583.0
    propionitrile 1578.02
    vinylene carbonate 1231.13
    1,1,2-trichlorotrifluoroethane 1590.11
    DMS 580.56
    cumene 330.7
    2-octanol 498.09
    2-hexanone 913.45
    octyl acetate 446.27
    limonene 379.54
    1,2-dimethoxyethane 1812.46
    ethyl orthosilicate 281.93
    tributyl phosphate 316.75
    diacetone alcohol 849.82
    N,N-dimethylaniline 526.11
    acrylonitrile 1882.91
    aniline 752.2
    1,3-propanediol 1330.43
    bromobenzene 1024.47
    dibromomethane 2404.67
    1,1,2,2-tetrachloroethane 2824.32
    2-methyl-cyclohexyl acetate 503.69
    tetrabutyl urea 350.27
    diisobutyl methanol 339.23
    2-phenylethanol 631.18
    styrene 500.04
    dioctyl adipate 426.87
    dimethyl sulfate 492.24
    ethyl butyrate 598.45
    methyl lactate 421.08
    butyl lactate 548.24
    diethyl carbonate 412.78
    propanediol butyl ether 836.3
    triethyl orthoformate 396.36
    p-tert-butyltoluene 254.9
    methyl 4-tert-butylbenzoate 594.4
    morpholine 2278.97
    tert-butylamine 1509.44
    n-dodecanol 262.19
    dimethoxymethane 821.61
    ethylene carbonate 973.97
    cyrene 563.3
    2-ethoxyethyl acetate 815.61
    2-ethylhexyl acetate 613.29
    1,2,4-trichlorobenzene 1146.7
    4-methylpyridine 1461.36
    dibutyl ether 587.96
    2,6-dimethyl-4-heptanol 339.23
    DEF 1060.62
    dimethyl isosorbide 885.53
    tetrachloroethylene 2147.17
    eugenol 645.41
    triacetin 674.42
    span 80 594.09
    1,4-butanediol 742.62
    1,1-dichloroethane 2249.35
    2-methyl-1-pentanol 1133.89
    methyl formate 1028.21
    2-methyl-1-butanol 1301.61
    n-decane 100.54
    butyronitrile 1523.68
    3,7-dimethyl-1-octanol 576.92
    1-chlorooctane 413.33
    1-chlorotetradecane 150.06
    n-nonane 104.46
    undecane 72.79
    tert-butylcyclohexane 189.5
    cyclooctane 85.55
    cyclopentanol 1407.35
    tetrahydropyran 1757.81
    tert-amyl methyl ether 951.09
    2,5,8-trioxanonane 892.87
    1-hexene 737.62
    2-isopropoxyethanol 1024.93
    2,2,2-trifluoroethanol 793.02
    methyl butyrate 974.04

    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
Annual wormwood (China) 1 84775-74-6 Artemisia annua L., fam. Asteraceae (Compositae) 0.01%
Thyme 5 8007-46-3 Thymus vulgaris L., fam. Lamiaceae (Labiatae) 0.1%
Calamintha nepeta (Turkey) 2 Calamintha nepeta (L.) Savi ssp. glandulosa (Req.) P.W.Ball, fam.Lamiaceae 0.01%
Origanum syriacum (Turkey) 2 Origanum syriacum L. var. bevanii (Holmes) Ietswaart, fam. Lamiaceae 0.01%
Marjoram, sweet (Turkey) 8015-01-8 Majorana hortensis Moench, Origanum majorana L., fam. Lamiaceae (Labiatae) 0.06%
Michelia alba flower headspace (China) Michelia alba DC., fam. Magnoliaceae 43.59%
Jasmine rose flower headspace (China) 1 Gardenia jasminoides Ellis, fam. Rubiaceae 0.14%
Oregano, greek 2 84012-24-8 Origanum vulgare L. ssp. hirtum (Link) Ietsw., fam. Lamiaceae (Labiatae) 0.07%
Oregano, greek (Turkey) 2 84012-24-8 Origanum vulgare L. ssp. hirtum (Link) Ietsw., fam. Lamiaceae (Labiatae) 0.07%
Oregano, spanish (Turkey) 8007-11-2 Coridothymus capitatus Rchb. (Thymus capitatus Hoffm. et Link.), Lamiaceae 0.03%
Calamintha incana (Turkey) Calamintha incana (Sm.) Boiss., fam. Lamiaceae (Labiatae) 0.03%
Lemon verbena (Turkey) Aloysia triphylla (L'Herit.) Britton, fam. Verbenaceae 0.2%
Calanthe sieboldii flower headspace (Japan) Calanthe sieboldii, fam. Orchidaceae 0.3%
Samurai orchid (Neofinetia) Neofinetia falcata, fam. Orchidaceae 0.01%
Carob bean extract 1 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.3%
Carob bean powder 2a raw 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.1%
Carob bean powder 2b roasted 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.1%
Pineapple pulp Ananas comosus (L.) Merr., fam. Bromeliaceae 1.13%
Niaouli (India) Melaleuca quinquenervia (Cav.) S.T. Blake, fam. Myrtaceae 0.05%
Calamintha nepeta (France) Calamintha nepeta (L.) Savi ssp. nepeta, fam. Lamiaceae (Labiatae) 0.1%
Banana passa headspace extract (Brazil) 89957-82-4 Musa cavendishii cultivar nanica, fam. Musaceae 0.1%