Isoamyl propionate

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  • Identifiers

    CAS number
    105-68-0

    Molecular formula
    C8H16O2

    SMILES
    CCC(=O)OCCC(C)C

    Safety labels

    Flammable
    Flammable

    Retention indicies (RI)

    • DB5: 972.0
    • Carbowax: 1179.5

  • Odor profile

    Fruity 98.68%
    Sweet 83.47%
    Banana 73.92%
    Apple 73.58%
    Pineapple 72.09%
    Green 65.77%
    Ethereal 57.55%
    Tropical 57.45%
    Ripe 55.81%
    Pear 51.7%

    Scent© AI

  • Properties

    XLogP3-AA
    2.5

    Molecular weight
    144.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point

    • 159.00 to 161.00 °C. @ 760.00 mm Hg

    Flash point est.
    48.06 ˚C

    Solubility expt.

    • Soluble in ethanol and most fixed oils, insoluble in glycerol, propylene glycol and water
    • 1ml in 3ml 70% ethanol (in ethanol)

  • Synonyms

    • Isoamyl propionate
    • 105-68-0
    • 3-Methylbutyl propanoate
    • ISOAMYL PROPANOATE
    • 3-Methylbutyl propionate
    • Isopentyl propionate
    • Isopentyl propanoate
    • Isopentyl alcohol, propionate
    • 1-Butanol, 3-methyl-, propanoate
    • iso-Pentyl propionate
    • Propionic acid, isopentyl ester
    • 3-Methyl-1-butyl propanoate
    • FEMA No. 2082
    • 1-Butanol, 3-methyl-, 1-propanoate
    • NSC 7932
    • Isoamyl propionate (natural)
    • EINECS 203-322-1
    • BRN 1747359
    • iso-Amyl n-propionate
    • UNII-2A8739M82Z
    • AI3-33594
    • NSC-7932
    • 2A8739M82Z
    • WE(4:0(3Me)/3:0)
    • Propionic Acid Isoamyl Ester
    • DTXSID5047613
    • CHEBI:87419
    • FEMA 2082
    • ISOAMYL PROPIONATE [FHFI]
    • MFCD00048611
    • 1-Butanol, propanoate
    • Isopentyl propanoic acid
    • Isopentyl propionic acid
    • 3-Methylbutyl propanoic acid
    • 3-Methylbutyl propionic acid
    • propionic acid isopentyl ester
    • SCHEMBL126952
    • DTXCID3027613
    • NSC7932
    • LMFA07010573
    • AKOS015907837
    • Isoamyl propionate, mixture of isomers
    • Isoamyl propionate, >=98%, FCC, FG
    • LS-13518
    • I0677
    • NS00012664
    • Isoamyl propionate, natural, >=98%, FCC, FG
    • Q10869280

  • Applications

    Isoamyl propionate (CAS 105-68-0) is a fruity, sweet-smelling ester reminiscent of ripe banana that finds extensive use as a flavoring agent for confectionery, beverages, baked goods, ice-cream and tobacco products, is employed in perfumery as a fragrance carrier and tropical top-note modifier in eau de toilette, body mists and hair-care cosmetics, and acts in the chemical industry as a medium-evaporation solvent for printing inks, nitrocellulose coatings and adhesives, metal cleaning blends, as well as an intermediate in the synthesis of pharmaceuticals, agrochemicals and surfactants; moreover, its favorable sensory safety profile makes Isoamyl propionate a subject of research as a bio-based additive and green solvent alternative to traditional petroleum-derived solvents.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3689.64
    methanol 3711.67
    isopropanol 3160.13
    water 3.63
    ethyl acetate 1726.61
    n-propanol 2468.14
    acetone 2847.63
    n-butanol 2299.87
    acetonitrile 2172.92
    DMF 1717.9
    toluene 593.19
    isobutanol 1990.12
    1,4-dioxane 2864.34
    methyl acetate 1362.82
    THF 3467.79
    2-butanone 1715.09
    n-pentanol 1568.68
    sec-butanol 2453.7
    n-hexane 588.89
    ethylene glycol 351.03
    NMP 1835.99
    cyclohexane 796.09
    DMSO 1678.69
    n-butyl acetate 1628.56
    n-octanol 854.23
    chloroform 5659.93
    n-propyl acetate 1077.99
    acetic acid 3733.94
    dichloromethane 3625.85
    cyclohexanone 2859.35
    propylene glycol 702.74
    isopropyl acetate 1061.71
    DMAc 1379.35
    2-ethoxyethanol 1257.5
    isopentanol 1979.09
    n-heptane 239.14
    ethyl formate 1161.77
    1,2-dichloroethane 1829.68
    n-hexanol 1678.99
    2-methoxyethanol 1942.95
    isobutyl acetate 695.6
    tetrachloromethane 896.38
    n-pentyl acetate 967.69
    transcutol 3569.29
    n-heptanol 715.54
    ethylbenzene 451.63
    MIBK 839.21
    2-propoxyethanol 1608.45
    tert-butanol 3254.29
    MTBE 2017.35
    2-butoxyethanol 1012.69
    propionic acid 1879.94
    o-xylene 436.99
    formic acid 774.44
    diethyl ether 1708.49
    m-xylene 416.08
    p-xylene 724.62
    chlorobenzene 1178.74
    dimethyl carbonate 263.67
    n-octane 96.91
    formamide 774.89
    cyclopentanone 2445.75
    2-pentanone 1460.72
    anisole 792.16
    cyclopentyl methyl ether 1470.64
    gamma-butyrolactone 2522.02
    1-methoxy-2-propanol 1392.09
    pyridine 2330.28
    3-pentanone 848.84
    furfural 2026.56
    n-dodecane 74.17
    diethylene glycol 909.69
    diisopropyl ether 523.16
    tert-amyl alcohol 2594.2
    acetylacetone 1242.03
    n-hexadecane 84.03
    acetophenone 758.23
    methyl propionate 853.28
    isopentyl acetate 1411.83
    trichloroethylene 3920.04
    n-nonanol 694.42
    cyclohexanol 2294.33
    benzyl alcohol 761.76
    2-ethylhexanol 952.53
    isooctanol 580.24
    dipropyl ether 843.55
    1,2-dichlorobenzene 942.7
    ethyl lactate 393.94
    propylene carbonate 1474.79
    n-methylformamide 996.87
    2-pentanol 1681.42
    n-pentane 384.54
    1-propoxy-2-propanol 1298.07
    1-methoxy-2-propyl acetate 880.64
    2-(2-methoxypropoxy) propanol 798.99
    mesitylene 305.07
    ε-caprolactone 2445.2
    p-cymene 318.19
    epichlorohydrin 2388.77
    1,1,1-trichloroethane 2488.19
    2-aminoethanol 923.3
    morpholine-4-carbaldehyde 1722.06
    sulfolane 2175.68
    2,2,4-trimethylpentane 191.55
    2-methyltetrahydrofuran 3011.29
    n-hexyl acetate 1437.72
    isooctane 128.92
    2-(2-butoxyethoxy)ethanol 1178.04
    sec-butyl acetate 743.1
    tert-butyl acetate 1011.48
    decalin 258.25
    glycerin 698.89
    diglyme 1821.37
    acrylic acid 1390.34
    isopropyl myristate 448.84
    n-butyric acid 3035.27
    acetyl acetate 973.28
    di(2-ethylhexyl) phthalate 407.59
    ethyl propionate 769.21
    nitromethane 3011.03
    1,2-diethoxyethane 1203.36
    benzonitrile 1293.7
    trioctyl phosphate 302.41
    1-bromopropane 1484.19
    gamma-valerolactone 2775.28
    n-decanol 462.14
    triethyl phosphate 344.29
    4-methyl-2-pentanol 804.15
    propionitrile 1517.35
    vinylene carbonate 1301.93
    1,1,2-trichlorotrifluoroethane 1838.59
    DMS 612.26
    cumene 330.34
    2-octanol 587.59
    2-hexanone 1211.2
    octyl acetate 577.95
    limonene 555.05
    1,2-dimethoxyethane 2078.93
    ethyl orthosilicate 358.43
    tributyl phosphate 406.2
    diacetone alcohol 1061.86
    N,N-dimethylaniline 507.58
    acrylonitrile 1454.08
    aniline 988.82
    1,3-propanediol 1396.17
    bromobenzene 1237.71
    dibromomethane 2705.37
    1,1,2,2-tetrachloroethane 3375.38
    2-methyl-cyclohexyl acetate 715.55
    tetrabutyl urea 434.45
    diisobutyl methanol 485.69
    2-phenylethanol 801.24
    styrene 592.31
    dioctyl adipate 632.84
    dimethyl sulfate 406.3
    ethyl butyrate 892.45
    methyl lactate 431.28
    butyl lactate 678.8
    diethyl carbonate 548.96
    propanediol butyl ether 1027.34
    triethyl orthoformate 578.32
    p-tert-butyltoluene 310.37
    methyl 4-tert-butylbenzoate 641.34
    morpholine 3439.74
    tert-butylamine 2189.6
    n-dodecanol 331.16
    dimethoxymethane 796.74
    ethylene carbonate 1160.69
    cyrene 615.42
    2-ethoxyethyl acetate 898.06
    2-ethylhexyl acetate 1031.05
    1,2,4-trichlorobenzene 1142.92
    4-methylpyridine 2141.99
    dibutyl ether 976.35
    2,6-dimethyl-4-heptanol 485.69
    DEF 1381.71
    dimethyl isosorbide 1101.53
    tetrachloroethylene 2285.29
    eugenol 649.22
    triacetin 924.72
    span 80 954.1
    1,4-butanediol 575.16
    1,1-dichloroethane 2702.65
    2-methyl-1-pentanol 1373.94
    methyl formate 719.3
    2-methyl-1-butanol 1766.9
    n-decane 141.55
    butyronitrile 2086.2
    3,7-dimethyl-1-octanol 785.99
    1-chlorooctane 523.31
    1-chlorotetradecane 180.58
    n-nonane 144.99
    undecane 97.45
    tert-butylcyclohexane 239.1
    cyclooctane 168.91
    cyclopentanol 2117.0
    tetrahydropyran 3348.26
    tert-amyl methyl ether 1242.67
    2,5,8-trioxanonane 1117.67
    1-hexene 1420.01
    2-isopropoxyethanol 932.97
    2,2,2-trifluoroethanol 751.99
    methyl butyrate 1267.66

    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
Roman chamomile (India) 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 0.08%
Roman chamomile (Germany) 1a hydrodistillate 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 0.06%
Roman chamomile (Germany) 1b headspace 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 0.5%
Hyptis crenata (Brazil) Hyptis crenata Pohl ex Benth, fam. Lamiaceae (Labiatae) 0.03%
Calamintha nepeta (France) Calamintha nepeta (L.) Savi ssp. nepeta, fam. Lamiaceae (Labiatae) 0.01%
Eucalyptus tereticornis (Cuba) Eucalyptus tereticornis Smith, fam. Myrtaceae 0.01%