Amyl isobutyrate

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  • Identifiers

    CAS number
    2445-72-9

    Molecular formula
    C9H18O2

    SMILES
    CCCCCOC(=O)C(C)C

    Safety labels

    Flammable
    Flammable

    Retention indicies (RI)

    • DB5: 1055.5
    • Carbowax: 1237.0

  • Odor profile

    Fruity 98.39%
    Apple 76.0%
    Sweet 74.28%
    Pineapple 70.48%
    Tropical 65.99%
    Banana 64.41%
    Green 58.07%
    Ripe 51.22%
    Ethereal 50.77%
    Pear 50.06%

    Scent© AI

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    8.44 (weak base)

    Molecular weight
    158.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    177°C

    Flash point est.
    58.46 ˚C

  • Synonyms

    • Amyl isobutyrate
    • Pentyl isobutyrate
    • 2445-72-9
    • Pentyl 2-methylpropanoate
    • Propanoic acid, 2-methyl-, pentyl ester
    • Isobutyric acid, pentyl ester
    • Pentyl 2-methylpropionate
    • 7UEX06WJZW
    • EINECS 219-494-6
    • AI3-06017
    • DTXSID5074341
    • N-PENTYL 2-METHYLPROPANOATE
    • 2-METHYLPROPIONIC ACID PENTYL ESTER
    • Propanoic acid,2-methyl-, pentyl ester
    • UNII-7UEX06WJZW
    • Amylisobutyrat
    • Pentyl isobutanoate
    • n-pentyl isobutyrate
    • N-Amyl iso-butyrate
    • 1-Pentyl isobutyrate
    • Pentyl 2-methylpropanoate #
    • SCHEMBL332803
    • DTXCID9037082
    • CHEBI:230547
    • AKOS006239511
    • DB-253795
    • NS00011972
    • Q27268865
    • 219-494-6

  • Applications

    Amyl isobutyrate (CAS 2445-72-9) is employed as a fruity flavor ingredient (banana, apple–pear, candy-like) in beverages, confectionery, baked goods, chewing gum, sauces, and rum/tropical profiles; in perfumery and personal care it serves as a soft fruity modifier that rounds citrus and floral accords, masks solvent notes, and enhances odor longevity; industrially it is a medium-boiling ester solvent for acrylic, alkyd, and nitrocellulose systems used in paints and varnishes to boost solvency, improve flow and leveling, and tune evaporation rate, and it finds use in printing inks, coatings, and adhesives as a drying-time modifier; it is also used as an extraction and processing solvent in the synthesis and purification of fine chemicals, as a carrier/diluent in agrochemical formulations, and as an organic phase or reference solvent in certain analytical applications.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8872.12
    methanol 10130.87
    isopropanol 7790.22
    water 3.01
    ethyl acetate 6631.96
    n-propanol 6604.57
    acetone 9695.25
    n-butanol 6376.31
    acetonitrile 8603.82
    DMF 6582.91
    toluene 2616.86
    isobutanol 5973.98
    1,4-dioxane 6991.92
    methyl acetate 5158.17
    THF 7223.39
    2-butanone 6676.56
    n-pentanol 4958.2
    sec-butanol 7097.04
    n-hexane 2604.06
    ethylene glycol 756.35
    NMP 4857.54
    cyclohexane 2410.96
    DMSO 5211.33
    n-butyl acetate 8313.74
    n-octanol 2787.04
    chloroform 14942.53
    n-propyl acetate 5546.07
    acetic acid 7499.21
    dichloromethane 11609.1
    cyclohexanone 8708.34
    propylene glycol 1254.51
    isopropyl acetate 4492.81
    DMAc 4842.9
    2-ethoxyethanol 4238.3
    isopentanol 6898.05
    n-heptane 965.23
    ethyl formate 4556.97
    1,2-dichloroethane 7464.04
    n-hexanol 5669.81
    2-methoxyethanol 5768.85
    isobutyl acetate 3310.7
    tetrachloromethane 3482.66
    n-pentyl acetate 4241.33
    transcutol 11215.25
    n-heptanol 2586.87
    ethylbenzene 2214.32
    MIBK 3564.29
    2-propoxyethanol 5638.96
    tert-butanol 9125.95
    MTBE 9363.11
    2-butoxyethanol 3548.38
    propionic acid 4677.27
    o-xylene 1855.01
    formic acid 1914.09
    diethyl ether 7007.78
    m-xylene 1856.89
    p-xylene 3170.29
    chlorobenzene 4495.28
    dimethyl carbonate 1120.13
    n-octane 475.38
    formamide 2361.01
    cyclopentanone 6906.14
    2-pentanone 5988.67
    anisole 3199.35
    cyclopentyl methyl ether 4578.21
    gamma-butyrolactone 6821.01
    1-methoxy-2-propanol 4062.74
    pyridine 7031.11
    3-pentanone 3708.38
    furfural 5767.95
    n-dodecane 280.78
    diethylene glycol 2477.04
    diisopropyl ether 2431.98
    tert-amyl alcohol 8866.36
    acetylacetone 4700.57
    n-hexadecane 327.06
    acetophenone 2963.82
    methyl propionate 3495.85
    isopentyl acetate 7109.6
    trichloroethylene 13785.98
    n-nonanol 2206.7
    cyclohexanol 5931.36
    benzyl alcohol 2564.8
    2-ethylhexanol 3761.49
    isooctanol 2285.67
    dipropyl ether 3649.96
    1,2-dichlorobenzene 3747.81
    ethyl lactate 1363.07
    propylene carbonate 4222.55
    n-methylformamide 4013.04
    2-pentanol 5475.1
    n-pentane 1494.56
    1-propoxy-2-propanol 4690.91
    1-methoxy-2-propyl acetate 3712.59
    2-(2-methoxypropoxy) propanol 2278.03
    mesitylene 1270.86
    ε-caprolactone 7287.37
    p-cymene 1360.43
    epichlorohydrin 7478.27
    1,1,1-trichloroethane 9347.47
    2-aminoethanol 2169.64
    morpholine-4-carbaldehyde 4980.72
    sulfolane 5623.98
    2,2,4-trimethylpentane 803.03
    2-methyltetrahydrofuran 7810.25
    n-hexyl acetate 5229.64
    isooctane 586.24
    2-(2-butoxyethoxy)ethanol 3331.49
    sec-butyl acetate 3760.98
    tert-butyl acetate 4259.41
    decalin 1072.19
    glycerin 1323.57
    diglyme 5983.46
    acrylic acid 3364.56
    isopropyl myristate 1503.54
    n-butyric acid 8289.29
    acetyl acetate 3579.81
    di(2-ethylhexyl) phthalate 1192.14
    ethyl propionate 3730.47
    nitromethane 8651.5
    1,2-diethoxyethane 5731.33
    benzonitrile 4969.94
    trioctyl phosphate 938.21
    1-bromopropane 5974.73
    gamma-valerolactone 7813.78
    n-decanol 1442.61
    triethyl phosphate 1253.02
    4-methyl-2-pentanol 2764.8
    propionitrile 6225.35
    vinylene carbonate 4046.42
    1,1,2-trichlorotrifluoroethane 5178.65
    DMS 2177.72
    cumene 1506.73
    2-octanol 2207.67
    2-hexanone 5515.83
    octyl acetate 1918.24
    limonene 2262.6
    1,2-dimethoxyethane 7756.92
    ethyl orthosilicate 1406.32
    tributyl phosphate 1348.63
    diacetone alcohol 3606.45
    N,N-dimethylaniline 2150.82
    acrylonitrile 6218.99
    aniline 3181.34
    1,3-propanediol 3485.89
    bromobenzene 5094.69
    dibromomethane 8848.91
    1,1,2,2-tetrachloroethane 11460.5
    2-methyl-cyclohexyl acetate 2560.85
    tetrabutyl urea 1520.02
    diisobutyl methanol 1888.12
    2-phenylethanol 2749.55
    styrene 2761.6
    dioctyl adipate 1822.6
    dimethyl sulfate 1471.51
    ethyl butyrate 4167.77
    methyl lactate 1267.96
    butyl lactate 2456.38
    diethyl carbonate 2325.02
    propanediol butyl ether 2885.7
    triethyl orthoformate 2427.2
    p-tert-butyltoluene 1241.34
    methyl 4-tert-butylbenzoate 2105.54
    morpholine 8278.0
    tert-butylamine 7016.15
    n-dodecanol 1011.11
    dimethoxymethane 3277.12
    ethylene carbonate 3661.58
    cyrene 1544.15
    2-ethoxyethyl acetate 3760.73
    2-ethylhexyl acetate 5216.45
    1,2,4-trichlorobenzene 3795.1
    4-methylpyridine 7952.47
    dibutyl ether 4210.81
    2,6-dimethyl-4-heptanol 1888.12
    DEF 5993.2
    dimethyl isosorbide 3105.01
    tetrachloroethylene 8130.29
    eugenol 2113.83
    triacetin 2613.84
    span 80 2365.76
    1,4-butanediol 1709.65
    1,1-dichloroethane 9679.93
    2-methyl-1-pentanol 5190.14
    methyl formate 2908.72
    2-methyl-1-butanol 6235.43
    n-decane 578.44
    butyronitrile 8251.63
    3,7-dimethyl-1-octanol 2747.64
    1-chlorooctane 2167.31
    1-chlorotetradecane 658.81
    n-nonane 654.41
    undecane 383.88
    tert-butylcyclohexane 1061.04
    cyclooctane 642.37
    cyclopentanol 4905.61
    tetrahydropyran 9055.9
    tert-amyl methyl ether 5759.57
    2,5,8-trioxanonane 3216.78
    1-hexene 6131.41
    2-isopropoxyethanol 3396.06
    2,2,2-trifluoroethanol 1775.35
    methyl butyrate 6201.24

    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
Juniperus foetidissima leaf Juniperus foetidissima Willd., fam. Cupressaceae 0.1%
Juniperus rigida (Japan) 2 Juniperus rigida Mig., fam. Cupressaceae 0.1%
Juniperus rigida (China) Juniperus rigida Mig., fam. Cupressaceae 0.6%
Clary sage (Spain) 8016-63-5 Salvia sclarea L., fam. Lamiaceae (Labiatae) 0.01%
Juniper leaf (Sweden) 8012-91-7 Juniperus communis L., fam. Cupressaceae 0.2%
Carob bean extract 1 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.4%
Pistacia lentiscus (Italy) 1a CO2-extract 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 1.1%
Pistacia lentiscus (Italy) 2a CO2 extract berry 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 1.9%
Pistacia lentiscus (Italy) 3a CO2 extract leaf 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 1.1%