Ethyl isovalerate

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  • Identifiers

    CAS number
    108-64-5

    Molecular formula
    C7H14O2

    SMILES
    CCOC(=O)CC(C)C

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 859.5
    • Carbowax: 1059.5

  • Odor profile

    Fruity 98.16%
    Sweet 81.1%
    Pineapple 76.24%
    Apple 74.66%
    Banana 69.88%
    Ethereal 64.81%
    Green 59.34%
    Ripe 51.62%
    Tropical 50.57%
    Pear 48.41%

    Scent© AI

  • Properties

    XLogP3-AA
    1.7

    Molecular weight
    130.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -99.3 °C

    Boiling point

    • 131.00 to 133.00 °C. @ 760.00 mm Hg

    Flash point est.
    34.66 ˚C

    Solubility expt.

    • 2 mg/mL at 20 °C
    • soluble in propylene glycol, 1 ml in 350 ml water; miscible with alcohol, most fixed oils

  • Synonyms

    • ETHYL ISOVALERATE
    • 108-64-5
    • Ethyl 3-methylbutanoate
    • Ethyl 3-methylbutyrate
    • Ethyl isopentanoate
    • Isovaleric acid, ethyl ester
    • Butanoic acid, 3-methyl-, ethyl ester
    • Ethyl isovalerianate
    • Ethyl beta-methylbutyrate
    • 3-Methylbutyric acid ethyl ester
    • 3-Methylbutanoic acid ethyl ester
    • FEMA No. 2463
    • Ethyl iso-pentanoate
    • Ethyl isovalerate (natural)
    • Butyric acid, 3-methyl-, ethyl ester
    • CCRIS 1345
    • NSC 8869
    • ethyl iso-valerate
    • EINECS 203-602-3
    • Isopentanoic acid ethyl ester
    • BRN 1744677
    • Ethylisovalerate
    • DTXSID3047057
    • CHEBI:31571
    • AI3-21996
    • UNII-9ZZ5597636
    • ethyl 3-methyl-butanoate
    • NSC-8869
    • Isovaleric Acid Ethyl Ester
    • ETHYL ISOVALERATE [MI]
    • ETHYL ISOVALERATE [FCC]
    • 9ZZ5597636
    • DTXCID1027057
    • ETHYL ISOVALERATE [FHFI]
    • PPXUHEORWJQRHJ-UHFFFAOYSA-
    • Ethyl Isovalerate(Isovaleric Acid Ethyl Ester)
    • (CH3)2CHCH2C(O)OC2H5
    • Butyric acid, 3-methyl-, ethyl ester (6CI,7CI,8CI)
    • WE(2:0/4:0(3Me))
    • MFCD00009203
    • Ethyl isovalerate, 98%
    • SCHEMBL27828
    • CHEMBL3183097
    • FEMA 2463
    • NSC8869
    • 3-methyl-butyric acid ethyl ester
    • WLN: 2OV1Y1 & 1
    • 3-Methyl-butanoic acid ethyl ester
    • Tox21_301194
    • LMFA07010511
    • Ethyl isovalerate, analytical standard
    • AKOS008947869
    • Ethyl isovalerate, >=98%, FCC, FG
    • NCGC00248327-01
    • NCGC00255092-01
    • CAS-108-64-5
    • FE162240
    • LS-13340
    • Ethyl isovalerate, purum, >=97.0% (GC)
    • I0194
    • NS00012424
    • Ethyl isovalerate, natural, >=98%, FCC, FG
    • Q2815995
    • F1905-7028
    • 203-602-3

  • Applications

    Ethyl isovalerate (ethyl 3-methylbutanoate, CAS 108-64-5) has a strong apple-pineapple aroma and is therefore widely used as a flavouring agent (FEMA 2468) in soft drinks, juices, wines, beers, liqueurs, ice cream, confectionery, baked goods, yogurts, jellies, chewing gum and chewable pharmaceuticals; as a fragrance component that softens solvent notes in perfumes, deodorants, shampoos, shower gels and skin creams; to impart sweet fruity top notes to tobacco blends and e-liquids; and, owing to its volatility, as a diluent for essential oils, a carrier in fermentation processes, an analytical reference, an intermediate for more complex aroma chemicals, an attractant in fishing baits, a veterinary additive and an odourant in low-toxicity agrochemical formulations; it is classified as GRAS, typically dosed at 1–100 ppm depending on the matrix, and while chemically stable it should be stored tightly closed, away from light and heat.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 995.49
    methanol 1309.04
    isopropanol 943.43
    water 7.44
    ethyl acetate 387.13
    n-propanol 789.11
    acetone 814.9
    n-butanol 727.88
    acetonitrile 721.47
    DMF 875.83
    toluene 218.02
    isobutanol 633.34
    1,4-dioxane 919.28
    methyl acetate 405.88
    THF 1392.58
    2-butanone 475.54
    n-pentanol 459.16
    sec-butanol 742.08
    n-hexane 229.4
    ethylene glycol 253.06
    NMP 1011.23
    cyclohexane 362.99
    DMSO 746.02
    n-butyl acetate 428.14
    n-octanol 451.25
    chloroform 2287.94
    n-propyl acetate 278.51
    acetic acid 1553.12
    dichloromethane 1455.66
    cyclohexanone 1032.12
    propylene glycol 448.07
    isopropyl acetate 243.8
    DMAc 600.83
    2-ethoxyethanol 352.23
    isopentanol 519.33
    n-heptane 159.55
    ethyl formate 393.65
    1,2-dichloroethane 620.94
    n-hexanol 692.74
    2-methoxyethanol 769.01
    isobutyl acetate 203.0
    tetrachloromethane 296.52
    n-pentyl acetate 288.92
    transcutol 918.1
    n-heptanol 291.28
    ethylbenzene 179.88
    MIBK 240.66
    2-propoxyethanol 604.48
    tert-butanol 966.24
    MTBE 432.0
    2-butoxyethanol 322.06
    propionic acid 737.12
    o-xylene 183.32
    formic acid 348.59
    diethyl ether 393.34
    m-xylene 168.93
    p-xylene 261.86
    chlorobenzene 466.7
    dimethyl carbonate 155.09
    n-octane 62.0
    formamide 287.73
    cyclopentanone 1032.17
    2-pentanone 392.41
    anisole 296.64
    cyclopentyl methyl ether 521.43
    gamma-butyrolactone 1166.82
    1-methoxy-2-propanol 574.37
    pyridine 756.01
    3-pentanone 284.11
    furfural 900.95
    n-dodecane 60.5
    diethylene glycol 436.27
    diisopropyl ether 130.63
    tert-amyl alcohol 720.21
    acetylacetone 418.39
    n-hexadecane 65.7
    acetophenone 307.95
    methyl propionate 318.53
    isopentyl acetate 383.1
    trichloroethylene 1463.25
    n-nonanol 353.18
    cyclohexanol 812.27
    benzyl alcohol 316.98
    2-ethylhexanol 377.32
    isooctanol 231.64
    dipropyl ether 299.97
    1,2-dichlorobenzene 443.68
    ethyl lactate 206.91
    propylene carbonate 718.8
    n-methylformamide 510.76
    2-pentanol 481.14
    n-pentane 183.75
    1-propoxy-2-propanol 498.58
    1-methoxy-2-propyl acetate 318.04
    2-(2-methoxypropoxy) propanol 381.21
    mesitylene 131.03
    ε-caprolactone 766.85
    p-cymene 163.44
    epichlorohydrin 861.4
    1,1,1-trichloroethane 815.31
    2-aminoethanol 480.68
    morpholine-4-carbaldehyde 727.36
    sulfolane 1253.46
    2,2,4-trimethylpentane 82.93
    2-methyltetrahydrofuran 873.02
    n-hexyl acetate 565.15
    isooctane 60.76
    2-(2-butoxyethoxy)ethanol 488.25
    sec-butyl acetate 176.07
    tert-butyl acetate 274.25
    decalin 124.29
    glycerin 467.73
    diglyme 627.36
    acrylic acid 661.69
    isopropyl myristate 228.1
    n-butyric acid 926.92
    acetyl acetate 313.39
    di(2-ethylhexyl) phthalate 230.53
    ethyl propionate 236.63
    nitromethane 1178.8
    1,2-diethoxyethane 285.96
    benzonitrile 523.6
    trioctyl phosphate 189.5
    1-bromopropane 499.28
    gamma-valerolactone 1019.78
    n-decanol 257.46
    triethyl phosphate 173.78
    4-methyl-2-pentanol 243.5
    propionitrile 569.22
    vinylene carbonate 659.46
    1,1,2-trichlorotrifluoroethane 799.2
    DMS 308.61
    cumene 146.28
    2-octanol 264.56
    2-hexanone 329.45
    octyl acetate 306.77
    limonene 262.18
    1,2-dimethoxyethane 619.1
    ethyl orthosilicate 161.42
    tributyl phosphate 226.74
    diacetone alcohol 385.72
    N,N-dimethylaniline 232.14
    acrylonitrile 662.93
    aniline 356.51
    1,3-propanediol 571.77
    bromobenzene 476.7
    dibromomethane 1079.13
    1,1,2,2-tetrachloroethane 1259.67
    2-methyl-cyclohexyl acetate 316.34
    tetrabutyl urea 278.84
    diisobutyl methanol 209.49
    2-phenylethanol 358.74
    styrene 220.9
    dioctyl adipate 348.16
    dimethyl sulfate 275.97
    ethyl butyrate 297.52
    methyl lactate 271.17
    butyl lactate 296.27
    diethyl carbonate 229.33
    propanediol butyl ether 472.66
    triethyl orthoformate 223.61
    p-tert-butyltoluene 162.96
    methyl 4-tert-butylbenzoate 363.36
    morpholine 981.4
    tert-butylamine 668.29
    n-dodecanol 201.02
    dimethoxymethane 384.56
    ethylene carbonate 507.77
    cyrene 339.67
    2-ethoxyethyl acetate 275.92
    2-ethylhexyl acetate 289.13
    1,2,4-trichlorobenzene 516.73
    4-methylpyridine 654.63
    dibutyl ether 328.37
    2,6-dimethyl-4-heptanol 209.49
    DEF 411.87
    dimethyl isosorbide 552.11
    tetrachloroethylene 751.61
    eugenol 331.44
    triacetin 441.39
    span 80 494.62
    1,4-butanediol 243.81
    1,1-dichloroethane 843.54
    2-methyl-1-pentanol 392.38
    methyl formate 414.15
    2-methyl-1-butanol 511.69
    n-decane 95.7
    butyronitrile 637.62
    3,7-dimethyl-1-octanol 356.81
    1-chlorooctane 276.05
    1-chlorotetradecane 118.49
    n-nonane 101.15
    undecane 73.2
    tert-butylcyclohexane 116.66
    cyclooctane 96.36
    cyclopentanol 895.69
    tetrahydropyran 991.27
    tert-amyl methyl ether 304.6
    2,5,8-trioxanonane 528.79
    1-hexene 432.01
    2-isopropoxyethanol 246.46
    2,2,2-trifluoroethanol 363.7
    methyl butyrate 368.41

    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
Artemisia judaica (Israel) 1 Artemisia judaica L. (Bat'aran), fam. Asteraceae (Compositae) 0.86%
Artemisia judaica (Egypt) 1 Artemisia judaica L. (Bat'aran), fam. Asteraceae (Compositae) 0.46%
Artemisia judaica (Egypt) 2 Artemisia judaica L. (Bat'aran), fam. Asteraceae (Compositae) 0.28%
Calamintha nepeta (Turkey) 2 Calamintha nepeta (L.) Savi ssp. glandulosa (Req.) P.W.Ball, fam.Lamiaceae 0.01%
Artemisia judaica (Israel) 2 Artemisia judaica L. (Bat'aran), fam. Asteraceae (Compositae) 0.3%
Chamomile, german (Germany) 2, Living Flower 8002-66-2 Chamomilla recutita (L.) Rausch.(Matricaria chamomilla L.), fam.Asteraceae 0.12%
Genet headspace 2 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.01%
Genipap fruit (Brazil) Genipa americana L., fam. Rubiaceae 0.1%
Carob bean powder 2b roasted 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.2%
Laurel leaf (Turkey) 4 8006-78-8 Laurus nobilis L., fam. Lauraceae 0.01%
Baga fruit Annona glabra L., fam. Annonaceae 0.01%
Calamintha nepeta (France) Calamintha nepeta (L.) Savi ssp. nepeta, fam. Lamiaceae (Labiatae) 0.01%
Ambarella fruit (Brazil) Spondias cytherea Sonnerat, fam. Anarcardiaceae 8.5%
Mango (Cameroon) headspace of ripe fruit 90063-86-0 Mangifera indica L., fam. Anacardiaceae 1.1%