Isoamyl isovalerate

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  • Identifiers

    CAS number
    659-70-1

    Molecular formula
    C10H20O2

    SMILES
    CC(C)CCOC(=O)CC(C)C

    Safety labels

    Environmental Hazard
    Environmental

    Retention indicies (RI)

    • DB5: 1105.6
    • Carbowax: 1294.67

  • Odor profile

    Fruity 97.29%
    Apple 78.38%
    Green 70.04%
    Banana 63.62%
    Sweet 62.97%
    Pineapple 60.52%
    Winey 48.38%
    Ripe 47.95%
    Herbal 45.85%
    Ethereal 44.97%

    Scent© AI

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    8.07 (weak base)

    Molecular weight
    172.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point

    • 190.00 to 191.00 °C. @ 760.00 mm Hg

    Flash point est.
    64.64 ˚C

    Solubility expt.

    • Soluble in most fixed oils, slightly soluble in propylene glycol, insoluble in water
    • 1ml in 6ml 70% ethanol (in ethanol)

  • Synonyms

    • ISOAMYL ISOVALERATE
    • 659-70-1
    • Isopentyl 3-methylbutanoate
    • 3-Methylbutyl 3-methylbutanoate
    • Isopentyl isopentanoate
    • Solusterol
    • iso-Amyl isovalerate
    • Isopentyl isovalerate
    • Isoamyl valerianate
    • Apple essence
    • 3-Methylbutyl isovalerate
    • Butanoic acid, 3-methyl-, 3-methylbutyl ester
    • Isovaleric acid, isopentyl ester
    • Isoamyl 3-methylbutanoate
    • Isopentyl 3-methylbutyrate
    • Isoamyl 3-methylbutyrate
    • Isoamyl isopentanoate
    • Isoamyl isovalerianate
    • 3-Methylbutyl 3-methylbutyrate
    • Isopentyl alcohol, isovalerate
    • FEMA No. 2085
    • NSC 6565
    • Isoamyl isovalerate (natural)
    • CCRIS 1348
    • EINECS 211-536-1
    • 16M1VA1FJY
    • Isovaleric Acid Isoamyl Ester
    • BRN 1753884
    • DTXSID8044757
    • AI3-06045
    • NSC-6565
    • 3-methylbutanoic acid 3-methylbutyl ester
    • DTXCID6024757
    • ISOAMYL ISOVALERATE [MI]
    • CHEBI:31727
    • XINCECQTMHSORG-UHFFFAOYSA-
    • ISOAMYL ISOVALERATE [FCC]
    • ISOAMYL ISOVALERATE [FHFI]
    • UNII-16M1VA1FJY
    • isoamyl_isovalerate
    • MFCD00048369
    • iso-amyl iso-valerate
    • Isopentyl 3-methylbutanoate #
    • SCHEMBL113763
    • Isovaleric Acid Isopentyl Ester
    • CHEMBL3189076
    • FEMA 2085
    • NSC6565
    • Tox21_301620
    • WLN: 1Y1&2OV1Y1&1
    • LMFA07010919
    • AKOS015907822
    • (3-methyl-1-butyl) 3-methylbutanoate
    • Isoamyl isovalerate, >=98%, FCC, FG
    • NCGC00256163-01
    • AS-59218
    • CAS-659-70-1
    • 3-methyl-butyric acid 3-methyl-butyl ester
    • I0196
    • NS00012660
    • D97798
    • Isoamyl isovalerate, natural, >=98%, FCC, FG
    • A835290
    • Q11066025
    • 211-536-1

  • Applications

    Isoamyl isovalerate (CAS 659-70-1) is a naturally occurring fruity ester valued by the flavor and fragrance industries for its ripe banana-apple-pear aroma; it is routinely added to soft drinks, juices, wines, candies, baked goods, ice creams, chewing gum, yogurts and tobacco blends to intensify sweet tropical notes, while also featuring in perfumes, air fresheners, scented candles, cosmetics and personal-care formulations to impart a fresh, exotic character; in pharmaceutical syrups and nutritional liquids it masks unpleasant active ingredients; analytical laboratories employ it as a GC/MS reference standard, as an olfactory carrier in sensory studies and in fermented bait systems to attract insects in biological traps; the compound further serves as a plant-derived solvent, an intermediate for more complex esters, and a key component of “natural” essential oil compositions.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1473.73
    methanol 1317.72
    isopropanol 1537.12
    water 2.44
    ethyl acetate 854.8
    n-propanol 1205.95
    acetone 1501.14
    n-butanol 1134.98
    acetonitrile 885.73
    DMF 1154.87
    toluene 328.84
    isobutanol 1026.0
    1,4-dioxane 1585.53
    methyl acetate 763.04
    THF 2690.66
    2-butanone 991.04
    n-pentanol 699.54
    sec-butanol 1339.43
    n-hexane 393.14
    ethylene glycol 251.65
    NMP 1535.95
    cyclohexane 609.68
    DMSO 1195.75
    n-butyl acetate 1121.81
    n-octanol 709.58
    chloroform 3738.71
    n-propyl acetate 583.81
    acetic acid 2385.83
    dichloromethane 2250.33
    cyclohexanone 2124.62
    propylene glycol 643.29
    isopropyl acetate 595.46
    DMAc 884.94
    2-ethoxyethanol 563.65
    isopentanol 1008.1
    n-heptane 247.99
    ethyl formate 607.38
    1,2-dichloroethane 1231.68
    n-hexanol 1279.86
    2-methoxyethanol 1125.64
    isobutyl acetate 462.03
    tetrachloromethane 514.94
    n-pentyl acetate 618.86
    transcutol 2246.85
    n-heptanol 551.29
    ethylbenzene 298.1
    MIBK 545.24
    2-propoxyethanol 1133.2
    tert-butanol 1943.87
    MTBE 1077.58
    2-butoxyethanol 662.08
    propionic acid 1221.59
    o-xylene 291.88
    formic acid 448.44
    diethyl ether 668.88
    m-xylene 299.24
    p-xylene 467.27
    chlorobenzene 810.57
    dimethyl carbonate 234.56
    n-octane 101.82
    formamide 378.85
    cyclopentanone 2061.39
    2-pentanone 823.81
    anisole 517.01
    cyclopentyl methyl ether 1078.68
    gamma-butyrolactone 2114.35
    1-methoxy-2-propanol 975.35
    pyridine 1183.27
    3-pentanone 564.49
    furfural 1535.72
    n-dodecane 84.52
    diethylene glycol 675.43
    diisopropyl ether 303.45
    tert-amyl alcohol 1476.08
    acetylacetone 887.5
    n-hexadecane 94.85
    acetophenone 552.3
    methyl propionate 589.73
    isopentyl acetate 1047.62
    trichloroethylene 2807.24
    n-nonanol 585.35
    cyclohexanol 1497.38
    benzyl alcohol 496.36
    2-ethylhexanol 755.8
    isooctanol 450.57
    dipropyl ether 631.91
    1,2-dichlorobenzene 807.81
    ethyl lactate 357.0
    propylene carbonate 1418.47
    n-methylformamide 598.0
    2-pentanol 915.61
    n-pentane 248.21
    1-propoxy-2-propanol 1069.89
    1-methoxy-2-propyl acetate 791.18
    2-(2-methoxypropoxy) propanol 733.0
    mesitylene 242.36
    ε-caprolactone 1642.68
    p-cymene 292.91
    epichlorohydrin 1668.49
    1,1,1-trichloroethane 1793.51
    2-aminoethanol 566.32
    morpholine-4-carbaldehyde 1229.13
    sulfolane 2179.68
    2,2,4-trimethylpentane 150.1
    2-methyltetrahydrofuran 1884.58
    n-hexyl acetate 1140.6
    isooctane 120.14
    2-(2-butoxyethoxy)ethanol 984.45
    sec-butyl acetate 433.76
    tert-butyl acetate 756.12
    decalin 225.48
    glycerin 641.57
    diglyme 1283.3
    acrylic acid 943.39
    isopropyl myristate 444.15
    n-butyric acid 1916.82
    acetyl acetate 653.2
    di(2-ethylhexyl) phthalate 396.52
    ethyl propionate 474.4
    nitromethane 1735.11
    1,2-diethoxyethane 700.22
    benzonitrile 774.7
    trioctyl phosphate 319.0
    1-bromopropane 893.93
    gamma-valerolactone 2096.11
    n-decanol 431.52
    triethyl phosphate 316.15
    4-methyl-2-pentanol 500.44
    propionitrile 754.87
    vinylene carbonate 1140.68
    1,1,2-trichlorotrifluoroethane 1488.16
    DMS 540.92
    cumene 262.8
    2-octanol 465.15
    2-hexanone 694.02
    octyl acetate 577.87
    limonene 513.47
    1,2-dimethoxyethane 1042.69
    ethyl orthosilicate 308.11
    tributyl phosphate 405.9
    diacetone alcohol 884.94
    N,N-dimethylaniline 380.36
    acrylonitrile 746.89
    aniline 571.2
    1,3-propanediol 887.33
    bromobenzene 846.54
    dibromomethane 1741.35
    1,1,2,2-tetrachloroethane 2688.31
    2-methyl-cyclohexyl acetate 663.86
    tetrabutyl urea 479.94
    diisobutyl methanol 483.09
    2-phenylethanol 633.55
    styrene 346.14
    dioctyl adipate 603.62
    dimethyl sulfate 388.24
    ethyl butyrate 629.47
    methyl lactate 436.82
    butyl lactate 606.22
    diethyl carbonate 441.61
    propanediol butyl ether 913.6
    triethyl orthoformate 473.91
    p-tert-butyltoluene 296.75
    methyl 4-tert-butylbenzoate 643.61
    morpholine 1841.73
    tert-butylamine 1220.52
    n-dodecanol 340.42
    dimethoxymethane 566.88
    ethylene carbonate 999.65
    cyrene 567.4
    2-ethoxyethyl acetate 591.47
    2-ethylhexyl acetate 769.03
    1,2,4-trichlorobenzene 987.73
    4-methylpyridine 1097.37
    dibutyl ether 707.88
    2,6-dimethyl-4-heptanol 483.09
    DEF 742.45
    dimethyl isosorbide 1115.46
    tetrachloroethylene 1522.9
    eugenol 589.44
    triacetin 770.19
    span 80 936.03
    1,4-butanediol 332.14
    1,1-dichloroethane 1724.27
    2-methyl-1-pentanol 653.89
    methyl formate 490.59
    2-methyl-1-butanol 918.79
    n-decane 142.19
    butyronitrile 1004.82
    3,7-dimethyl-1-octanol 671.55
    1-chlorooctane 479.36
    1-chlorotetradecane 200.6
    n-nonane 152.42
    undecane 104.53
    tert-butylcyclohexane 222.1
    cyclooctane 162.12
    cyclopentanol 1521.1
    tetrahydropyran 1948.5
    tert-amyl methyl ether 683.22
    2,5,8-trioxanonane 964.01
    1-hexene 708.31
    2-isopropoxyethanol 468.02
    2,2,2-trifluoroethanol 583.56
    methyl butyrate 742.93

    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
Achillea wilhelmsii (Egypt) Achillea wilhelmsii C. Koch (A. santolina Auct. Mult.), fam. Asteraceae 0.3%
Achillea wilhelmsii (Turkey) Achillea wilhelmsii C. Koch (A. santolina Auct. Mult.), fam. Asteraceae 0.05%
Angelica root (Finland) 1 8015-64-3 Angelica archangelica L., fam. Apiaceae (Umbelliferae) 0.02%
Lanyana (Oregon-USA) Artemisia afra Jacq., fam. Asteraceae (Compositae) 1.6%
Eucalyptus globulus (Spain) 1 8016-26-0 Eucalyptus globulus Labill., fam. Myrtaceae 0.02%
Peppermint (USA) 2 8006-90-4 Mentha piperita L. cultivar Mitcham, fam. Lamiaceae (Labiatae) 0.1%
Vitex limonifolia leaf Vitex limonifolia Wall., fam. Verbenaceae 0.1%
Eucalyptus paniculata (Uruguay) Eucalyptus paniculata Sm., fam. Myrtaceae 0.9%
Micromyrtus striata Micromyrtus striata J.W. Green (M. ciliata (Sm) Druce), fam. Myrtaceae 43.0%
Eucalyptus pellita Eucalyptus pellita Benth., fam. Myrtaceae 0.02%
Vitex trifolia (Thailand) Vitex trifolia L., fam. Verbenaceae 0.01%
Pistacia lentiscus (Spain) 1a leaf 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 0.05%
Pistacia lentiscus (Spain) 1b unripe fruit 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 0.04%
Pistacia lentiscus (Spain) 1c ripe fruit 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 0.02%
Santolina chamaecyparisus (Egypt) 84961-58-0 Santolina chamaecyparisus L., fam. Asteraceae (Compositae) 0.03%
Cornmint (Mentha arvensis) (India) 3 Shivalik 68917-18-0 Mentha arvensis (L.) var. piperascens Malinv., fam. Lamiaceae (Labiatae) 0.03%
Cassia, bark (China) 2 8007-80-5 Cinnamomum cassia Blume, fam. Lauraceae 0.01%
Daylily, Headspace Living Flower 1 Hemerocallis minor hybrid, fam. Liliaceae 0.82%
Valerian, Living Flowers Valeriana officinalis L., fam. Valerianaceae 1.34%
Valerian, Flower Valeriana officinalis L., fam. Valerianaceae 1.23%
Juniper leaf (France) 8012-91-7 Juniperus communis L., fam. Cupressaceae 0.01%
Genet headspace 2 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.01%
Eucalyptus globulus (Portugal) 1 8016-26-0 Eucalyptus globulus Labill., fam. Myrtaceae 0.01%
Artemisia afra Willd. (Kenia) Artemisia afra Willd., fam. Asteraceae (Compositae) 0.01%
Satureja boliviana (Peru) 2 Satureja boliviana Briq. (Micromeria boliviana Benth.), fam. Lamiaceae 0.01%
Satureja brevicalix (Peru) Satureja brevicalix Epl., fam. Lamiaceae (Labiatae) 0.01%
Pelargonium sidoides Pelargonium sidoides DC., fam. Geraniaceae 0.01%
Tagetes filifolia (Peru) Tagetes filifolia Lag., fam. Asteraceae (Compositae) 0.01%
Cypress, Leyland (Poland) Cupressocyparis leylandii (Dall. et Jacks.) Dall., fam. Cupressaceae 0.01%
Pistacia lentiscus (Spain) 3 whole plant 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 0.3%
Manuka (New Zealand) 2 Leptospermum scoparium J.R. et G. Forst., fam. Myrtaceae 0.3%
Manuka (New Zealand) 1 Leptospermum scoparium J.R. et F. Forst., fam. Myrtaceae 0.13%
Juniper leaf (Sweden) 8012-91-7 Juniperus communis L., fam. Cupressaceae 0.1%
Eucalyptus globulus (Spain) 2a old leaves 8016-26-0 Eucalyptus globulus Labill., fam. Myrtaceae 0.09%
Eucalyptus globulus (Spain) 2b young leaves 8016-26-0 Eucalyptus globulus Labill., fam. Myrtaceae 0.04%
Eucalyptus globulus (Spain) 2c mature fruits 8016-26-0 Eucalyptus globulus Labill., fam. Myrtaceae 0.46%
Eucalyptus globulus (Yugoslavia) 1b flower buds 8016-26-0 Eucalyptus globulus Labill., fam. Myrtaceae 0.05%
Eucalyptus globulus (Yugoslavia) 1c branches 8016-26-0 Eucalyptus globulus Labill., fam. Myrtaceae 0.01%
Eucalyptus globulus (Australia) 8016-26-0 Eucalyptus globulus Labill., fam. Myrtaceae 0.01%
Eucalyptus botryoides (Rwanda) Eucalyptus botyroides Sm., fam. Myrtaceae 0.04%
Eucalyptus globulus (Italy) 1a hydrodistiled 8016-26-0 Eucalyptus globulus Labill., fam. Myrtaceae 0.2%
Eucalyptus globulus (Italy) 1b CO2-extract 8016-26-0 Eucalyptus globulus Labill., fam. Myrtaceae 0.4%
Hyptis crenata (Brazil) Hyptis crenata Pohl ex Benth, fam. Lamiaceae (Labiatae) 0.7%
Angelica (sativa) fruit 8015-64-3 Angelica archangelica L. var. sativa, fam. Apiaceae (Umbelliferae) 0.02%
Vernonia chalybaea Vernonia chalybaea Mart., fam. Asteraceae (Compositae) 0.3%
Tanacetum balsamita Tanacetum balsamita L., fam. Asteraceae (Compositae) 0.05%
Peppermint (Mexico) 8006-90-4 Mentha piperita L., fam. Lamiaceae (Labiatae) 0.01%
Peppermint (Bulgaria) 4b extracted 8006-90-4 Mentha piperita L. cultivar 'Kliment-63', fam. Lamiaceae (Labiatae) 0.1%
Peppermint (Bulgaria) 5a hydrodistilled 8006-90-4 Mentha piperita L. cultivar 'Zefir', fam. Lamiaceae (Labiatae) 0.1%
Peppermint (Bulgaria) 5b extracted 8006-90-4 Mentha piperita L. cultivar 'Zefir', fam. Lamiaceae (Labiatae) 0.1%