Butyl isovalerate

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  • Identifiers

    CAS number
    109-19-3

    Molecular formula
    C9H18O2

    SMILES
    CCCCOC(=O)CC(C)C

    Safety labels

    Flammable
    Flammable

    Retention indicies (RI)

    • Carbowax: 1242.0

  • Odor profile

    Fruity 98.13%
    Apple 78.86%
    Pineapple 71.11%
    Sweet 70.87%
    Green 68.55%
    Banana 68.02%
    Ethereal 53.52%
    Ripe 52.29%
    Tropical 48.64%
    Pear 46.91%

    Scent© AI

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    8.36 (weak base)

    Molecular weight
    158.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point

    • 150 °C
    • 174.00 to 175.00 °C. @ 760.00 mm Hg

    Flash point est.
    57.03 ˚C

    Flash point expt.

    • 53 °C

    Solubility expt.

    • Insol in water; sol in most organic solvents
    • soluble in organic solvents, alcohol; insoluble inwater
    • 1 ml in 1 ml 95% alcohol (in ethanol)

  • Synonyms

    • BUTYL ISOVALERATE
    • Butyl 3-methylbutanoate
    • 109-19-3
    • n-Butyl isovalerate
    • 1-Butyl isovalerate
    • Butyl isopentanoate
    • Butyl 3-methylbutyrate
    • Butyl isovalerianate
    • Butanoic acid, 3-methyl-, butyl ester
    • Isovaleric acid, butyl ester
    • n-Butyl isopentanoate
    • n-Butyl 3-methylbutanoate
    • FEMA No. 2218
    • Butyl isovalerate (natural)
    • NSC 6187
    • HSDB 6383
    • UNII-4UX6V9QM2J
    • EINECS 203-654-7
    • 4UX6V9QM2J
    • BRN 1752803
    • n-Butyl iso-valerate
    • AI3-33584
    • NSC-6187
    • BUTYL 3-METHYL BUTYRATE
    • BUTYL ISOVALERATE [FCC]
    • 1-Methylbutyl 3-methylbutanoate
    • BUTYL 3-METHYL BUTANOATE
    • BUTYL ISOVALERATE [FHFI]
    • BUTYL ISOVALERATE [HSDB]
    • DTXSID9047621
    • N-BUTYL 3-METHYLBUTYRATE
    • 3-Methylbutyric acid butyl ester
    • FEMA 2218
    • 3-02-00-00698 (Beilstein Handbook Reference)
    • Butyl isovalerate, natural, 98%, FG
    • Isovaleric Acid Butyl Ester
    • nButyl isovalerate
    • 1Butyl isovalerate
    • nButyl isopentanoate
    • MFCD00048775
    • Butyl 3methylbutyrate
    • Butyl 3methylbutanoate
    • nButyl 3methylbutanoate
    • Butyl 3-methylbutanoate #
    • Butyl 3-methylbutanoic acid
    • SCHEMBL95383
    • FEMA No 2218
    • DTXCID7027621
    • CHEBI:89723
    • 3-methylbutanoic acid butyl ester
    • NSC6187
    • WLN: 4OV1Y1 & 1
    • 1-Methylbutyl 3-methylbutanoic acid
    • Butanoic acid, 3methyl, butyl ester
    • LMFA07010652
    • AKOS016009800
    • Butyl isovalerate, >=98%, FCC, FG
    • BS-49168
    • B3718
    • NS00012049
    • Q27161913
    • 203-654-7

  • Applications

    Butyl isovalerate (CAS 109-19-3) is a sweet, fruity ester widely employed as a flavouring agent in food and beverage formulations, confectionery, chewing gum, dairy desserts, and as a top-note contributor in perfumery, deodorants, air fresheners, and tobacco products to impart characteristic apple-berry nuances; in pharmaceuticals it masks unpleasant tastes in syrups, chewable tablets and topical creams while acting as a solubilising excipient; industrially the compound serves as a solvent for inks, paints, varnishes, UV-curable coatings, plasticisers and epoxy thinners, offering viscosity control and fast evaporation; it is an intermediate for longer-chain esters, a fuel additive and an extraction solvent in natural flavour isolation; in laboratories it is used as a GC/MS reference standard for ester identification, in wine aroma modelling and food quality studies, and it also appears in personal-care items such as shampoos, body washes and creams to deliver a naturally fresh scent.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4185.14
    methanol 4202.86
    isopropanol 4307.32
    water 3.59
    ethyl acetate 1763.69
    n-propanol 3302.68
    acetone 3765.36
    n-butanol 3186.05
    acetonitrile 2408.55
    DMF 3008.93
    toluene 669.56
    isobutanol 2836.63
    1,4-dioxane 3029.85
    methyl acetate 1509.13
    THF 4931.09
    2-butanone 2211.39
    n-pentanol 1958.59
    sec-butanol 3290.37
    n-hexane 883.31
    ethylene glycol 612.85
    NMP 2623.81
    cyclohexane 1298.3
    DMSO 2721.59
    n-butyl acetate 2062.73
    n-octanol 1334.82
    chloroform 7206.77
    n-propyl acetate 1148.45
    acetic acid 4945.57
    dichloromethane 4486.82
    cyclohexanone 4248.65
    propylene glycol 1262.98
    isopropyl acetate 1180.49
    DMAc 1727.25
    2-ethoxyethanol 1320.8
    isopentanol 2532.77
    n-heptane 455.23
    ethyl formate 1425.66
    1,2-dichloroethane 2566.53
    n-hexanol 2632.2
    2-methoxyethanol 2557.65
    isobutyl acetate 834.4
    tetrachloromethane 920.68
    n-pentyl acetate 1124.61
    transcutol 3753.33
    n-heptanol 1015.33
    ethylbenzene 518.01
    MIBK 1136.8
    2-propoxyethanol 2166.25
    tert-butanol 4169.81
    MTBE 2233.27
    2-butoxyethanol 1172.62
    propionic acid 2469.2
    o-xylene 486.82
    formic acid 956.54
    diethyl ether 1756.02
    m-xylene 487.11
    p-xylene 796.26
    chlorobenzene 1576.16
    dimethyl carbonate 439.55
    n-octane 181.07
    formamide 846.21
    cyclopentanone 3677.61
    2-pentanone 1986.44
    anisole 902.93
    cyclopentyl methyl ether 1972.14
    gamma-butyrolactone 3605.22
    1-methoxy-2-propanol 2066.18
    pyridine 2730.63
    3-pentanone 1161.02
    furfural 2633.63
    n-dodecane 146.74
    diethylene glycol 1245.97
    diisopropyl ether 630.06
    tert-amyl alcohol 3107.87
    acetylacetone 1697.92
    n-hexadecane 164.72
    acetophenone 893.36
    methyl propionate 1140.06
    isopentyl acetate 1770.66
    trichloroethylene 5308.93
    n-nonanol 1063.03
    cyclohexanol 3148.64
    benzyl alcohol 942.92
    2-ethylhexanol 1379.4
    isooctanol 799.75
    dipropyl ether 1209.85
    1,2-dichlorobenzene 1379.09
    ethyl lactate 569.87
    propylene carbonate 2272.07
    n-methylformamide 1586.24
    2-pentanol 2300.68
    n-pentane 598.24
    1-propoxy-2-propanol 1885.71
    1-methoxy-2-propyl acetate 1186.82
    2-(2-methoxypropoxy) propanol 1052.35
    mesitylene 381.31
    ε-caprolactone 2898.84
    p-cymene 424.87
    epichlorohydrin 3136.61
    1,1,1-trichloroethane 3199.34
    2-aminoethanol 1375.93
    morpholine-4-carbaldehyde 2087.65
    sulfolane 3673.18
    2,2,4-trimethylpentane 251.15
    2-methyltetrahydrofuran 3515.23
    n-hexyl acetate 1944.22
    isooctane 206.85
    2-(2-butoxyethoxy)ethanol 1484.32
    sec-butyl acetate 791.26
    tert-butyl acetate 1233.58
    decalin 381.23
    glycerin 1168.98
    diglyme 2073.95
    acrylic acid 1962.16
    isopropyl myristate 673.02
    n-butyric acid 4245.44
    acetyl acetate 1147.24
    di(2-ethylhexyl) phthalate 554.98
    ethyl propionate 859.49
    nitromethane 3620.73
    1,2-diethoxyethane 1265.25
    benzonitrile 1639.74
    trioctyl phosphate 474.32
    1-bromopropane 2032.93
    gamma-valerolactone 3573.43
    n-decanol 747.37
    triethyl phosphate 451.65
    4-methyl-2-pentanol 1030.93
    propionitrile 2055.89
    vinylene carbonate 1909.16
    1,1,2-trichlorotrifluoroethane 2557.94
    DMS 817.49
    cumene 406.15
    2-octanol 866.56
    2-hexanone 1481.32
    octyl acetate 903.01
    limonene 777.74
    1,2-dimethoxyethane 2292.82
    ethyl orthosilicate 443.79
    tributyl phosphate 595.97
    diacetone alcohol 1462.3
    N,N-dimethylaniline 634.16
    acrylonitrile 1991.55
    aniline 1135.89
    1,3-propanediol 2059.74
    bromobenzene 1623.52
    dibromomethane 3597.95
    1,1,2,2-tetrachloroethane 4805.36
    2-methyl-cyclohexyl acetate 925.73
    tetrabutyl urea 734.46
    diisobutyl methanol 769.65
    2-phenylethanol 1044.17
    styrene 673.53
    dioctyl adipate 894.49
    dimethyl sulfate 682.49
    ethyl butyrate 1085.49
    methyl lactate 729.1
    butyl lactate 975.02
    diethyl carbonate 697.58
    propanediol butyl ether 1564.36
    triethyl orthoformate 743.05
    p-tert-butyltoluene 422.22
    methyl 4-tert-butylbenzoate 915.77
    morpholine 3730.03
    tert-butylamine 2664.29
    n-dodecanol 556.25
    dimethoxymethane 1249.92
    ethylene carbonate 1724.3
    cyrene 782.2
    2-ethoxyethyl acetate 997.13
    2-ethylhexyl acetate 1249.81
    1,2,4-trichlorobenzene 1539.43
    4-methylpyridine 2462.09
    dibutyl ether 1307.36
    2,6-dimethyl-4-heptanol 769.65
    DEF 1701.39
    dimethyl isosorbide 1457.07
    tetrachloroethylene 2872.09
    eugenol 875.78
    triacetin 1151.01
    span 80 1345.96
    1,4-butanediol 769.18
    1,1-dichloroethane 3581.42
    2-methyl-1-pentanol 1609.23
    methyl formate 1163.65
    2-methyl-1-butanol 2276.96
    n-decane 258.28
    butyronitrile 2869.13
    3,7-dimethyl-1-octanol 1172.16
    1-chlorooctane 840.98
    1-chlorotetradecane 324.87
    n-nonane 280.02
    undecane 186.15
    tert-butylcyclohexane 356.91
    cyclooctane 287.46
    cyclopentanol 3222.23
    tetrahydropyran 4159.58
    tert-amyl methyl ether 1363.53
    2,5,8-trioxanonane 1436.81
    1-hexene 1868.62
    2-isopropoxyethanol 965.77
    2,2,2-trifluoroethanol 1025.02
    methyl butyrate 1476.8

    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 (Yugoslavia) 84775-74-6 Artemisia annua L., fam. Asteraceae (Compositae) 0.15%
Annual wormwood (France) 84775-74-6 Artemisia annua L., fam. Asteraceae (Compositae) 0.05%
Chamomile, german (Germany) 2, Living Flower 8002-66-2 Chamomilla recutita (L.) Rausch.(Matricaria chamomilla L.), fam.Asteraceae 0.18%