Propanoic acid, 2-methyl-, 3-methylpentyl ester

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  • Identifiers

    CAS number
    84254-84-2

    Molecular formula
    C10H20O2

    SMILES
    CCC(C)CCOC(=O)C(C)C

  • Odor profile

    Fruity 96.42%
    Apple 67.38%
    Sweet 64.41%
    Green 56.9%
    Tropical 54.61%
    Banana 49.62%
    Floral 48.25%
    Pineapple 45.61%
    Herbal 45.5%
    Pear 44.12%

    Scent© AI

  • Properties

    XLogP3-AA
    3.4

    Molecular weight
    172.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    191°C

    Flash point est.
    68.77 ˚C

  • Synonyms

    • 3-Methylpentyl isobutyrate
    • 84254-84-2
    • 3-methylpentyl 2-methylpropanoate
    • Propanoic acid, 2-methyl-, 3-methylpentyl ester
    • 3-methylpentylisobutyrate
    • EINECS 282-529-9
    • Y667RGF3QW
    • SCHEMBL14400108
    • LZNMQJJPLLZBLG-UHFFFAOYSA-N
    • DTXSID201004512
    • AKOS015901465
    • NS00059695
    • Q67879603

  • Applications

    Propanoic acid, 2-methyl-, 3-methylpentyl ester (CAS 84254-84-2) is an isobutyrate ester with a characteristic fruity, sweet, ester-like odor used mainly in fragrance and flavor applications to build, enhance, and modulate fruity notes in fine fragrances, air care, scented candles, personal care products (shampoos, body washes), and household cleaners, as well as in flavor formulations for beverages, confectionery, baked goods, and dairy at very low dosages where permitted; additionally, owing to the solvency of medium-chain esters and the volatility typical of light esters, it is sometimes employed as a solvent/co-solvent or odor modifier in inks and coatings to aid resin dissolution and evaporation profile, as an intermediate in organic synthesis, and as a reference/model material in aroma analysis (GC/MS), enzyme-catalyzed esterification–hydrolysis studies, and flavor microencapsulation research, with all uses subject to local regulations, safety assessment, and formulation stability testing.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5516.66
    methanol 5593.5
    isopropanol 4771.1
    water 2.47
    ethyl acetate 5561.79
    n-propanol 4201.98
    acetone 6214.3
    n-butanol 4293.58
    acetonitrile 4669.64
    DMF 3843.68
    toluene 1816.92
    isobutanol 4022.54
    1,4-dioxane 5958.22
    methyl acetate 3916.15
    THF 5773.37
    2-butanone 4615.76
    n-pentanol 2955.71
    sec-butanol 4574.36
    n-hexane 1526.63
    ethylene glycol 422.42
    NMP 3300.98
    cyclohexane 1633.83
    DMSO 2851.91
    n-butyl acetate 5080.31
    n-octanol 1492.06
    chloroform 9507.01
    n-propyl acetate 3565.93
    acetic acid 5402.95
    dichloromethane 6698.13
    cyclohexanone 6278.65
    propylene glycol 805.96
    isopropyl acetate 3793.3
    DMAc 3199.84
    2-ethoxyethanol 2936.69
    isopentanol 4716.0
    n-heptane 424.43
    ethyl formate 2905.29
    1,2-dichloroethane 4973.46
    n-hexanol 3477.76
    2-methoxyethanol 3897.06
    isobutyl acetate 2226.64
    tetrachloromethane 2308.57
    n-pentyl acetate 2509.52
    transcutol 8789.69
    n-heptanol 1473.86
    ethylbenzene 1368.95
    MIBK 2629.95
    2-propoxyethanol 3609.98
    tert-butanol 6997.69
    MTBE 7771.84
    2-butoxyethanol 2179.8
    propionic acid 3066.98
    o-xylene 1330.97
    formic acid 1222.98
    diethyl ether 5482.94
    m-xylene 1330.12
    p-xylene 2041.2
    chlorobenzene 2954.95
    dimethyl carbonate 698.18
    n-octane 201.12
    formamide 1628.8
    cyclopentanone 4675.29
    2-pentanone 4076.86
    anisole 2139.48
    cyclopentyl methyl ether 3536.73
    gamma-butyrolactone 4772.99
    1-methoxy-2-propanol 2794.24
    pyridine 4776.97
    3-pentanone 2602.55
    furfural 3908.97
    n-dodecane 129.79
    diethylene glycol 1758.8
    diisopropyl ether 1883.54
    tert-amyl alcohol 6406.14
    acetylacetone 3600.1
    n-hexadecane 153.72
    acetophenone 1914.57
    methyl propionate 2582.13
    isopentyl acetate 4559.24
    trichloroethylene 9339.62
    n-nonanol 1277.37
    cyclohexanol 4177.13
    benzyl alcohol 1612.97
    2-ethylhexanol 2207.97
    isooctanol 1328.19
    dipropyl ether 2216.47
    1,2-dichlorobenzene 2502.44
    ethyl lactate 905.06
    propylene carbonate 2829.05
    n-methylformamide 2254.42
    2-pentanol 3604.7
    n-pentane 843.25
    1-propoxy-2-propanol 2994.76
    1-methoxy-2-propyl acetate 2795.15
    2-(2-methoxypropoxy) propanol 1702.87
    mesitylene 919.44
    ε-caprolactone 5343.43
    p-cymene 801.25
    epichlorohydrin 5459.72
    1,1,1-trichloroethane 7100.81
    2-aminoethanol 1348.57
    morpholine-4-carbaldehyde 3802.74
    sulfolane 3874.16
    2,2,4-trimethylpentane 509.09
    2-methyltetrahydrofuran 6046.04
    n-hexyl acetate 3225.93
    isooctane 378.34
    2-(2-butoxyethoxy)ethanol 2579.07
    sec-butyl acetate 2854.16
    tert-butyl acetate 3503.47
    decalin 706.3
    glycerin 861.92
    diglyme 4314.7
    acrylic acid 2107.75
    isopropyl myristate 962.54
    n-butyric acid 5718.24
    acetyl acetate 2939.32
    di(2-ethylhexyl) phthalate 797.08
    ethyl propionate 2618.2
    nitromethane 6183.66
    1,2-diethoxyethane 3923.03
    benzonitrile 2735.0
    trioctyl phosphate 577.49
    1-bromopropane 3732.9
    gamma-valerolactone 5771.38
    n-decanol 854.85
    triethyl phosphate 805.09
    4-methyl-2-pentanol 2010.11
    propionitrile 3595.45
    vinylene carbonate 2531.0
    1,1,2-trichlorotrifluoroethane 3600.94
    DMS 1637.04
    cumene 979.94
    2-octanol 1224.59
    2-hexanone 3322.72
    octyl acetate 1197.0
    limonene 1383.07
    1,2-dimethoxyethane 5084.58
    ethyl orthosilicate 937.84
    tributyl phosphate 863.17
    diacetone alcohol 2822.9
    N,N-dimethylaniline 1367.46
    acrylonitrile 3278.95
    aniline 2183.42
    1,3-propanediol 2431.7
    bromobenzene 3214.18
    dibromomethane 5173.92
    1,1,2,2-tetrachloroethane 8268.04
    2-methyl-cyclohexyl acetate 1800.5
    tetrabutyl urea 911.38
    diisobutyl methanol 1122.59
    2-phenylethanol 1794.7
    styrene 1695.11
    dioctyl adipate 1178.86
    dimethyl sulfate 978.63
    ethyl butyrate 2720.19
    methyl lactate 837.06
    butyl lactate 1502.06
    diethyl carbonate 1543.74
    propanediol butyl ether 1812.36
    triethyl orthoformate 1648.67
    p-tert-butyltoluene 758.74
    methyl 4-tert-butylbenzoate 1421.24
    morpholine 6980.45
    tert-butylamine 5167.08
    n-dodecanol 596.88
    dimethoxymethane 2095.76
    ethylene carbonate 2405.42
    cyrene 1131.97
    2-ethoxyethyl acetate 2577.99
    2-ethylhexyl acetate 3356.74
    1,2,4-trichlorobenzene 2760.75
    4-methylpyridine 5155.56
    dibutyl ether 2345.32
    2,6-dimethyl-4-heptanol 1122.59
    DEF 4079.42
    dimethyl isosorbide 2276.45
    tetrachloroethylene 5839.19
    eugenol 1392.25
    triacetin 1857.25
    span 80 1705.23
    1,4-butanediol 1040.6
    1,1-dichloroethane 6751.37
    2-methyl-1-pentanol 3360.35
    methyl formate 1696.77
    2-methyl-1-butanol 4288.22
    n-decane 262.86
    butyronitrile 4386.99
    3,7-dimethyl-1-octanol 1735.58
    1-chlorooctane 1132.51
    1-chlorotetradecane 369.88
    n-nonane 272.03
    undecane 175.2
    tert-butylcyclohexane 690.44
    cyclooctane 415.82
    cyclopentanol 3207.28
    tetrahydropyran 7299.24
    tert-amyl methyl ether 4569.49
    2,5,8-trioxanonane 2328.93
    1-hexene 3635.27
    2-isopropoxyethanol 2410.48
    2,2,2-trifluoroethanol 1380.37
    methyl butyrate 4006.94

    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) 11.88%
Roman chamomile (Germany) 1a hydrodistillate 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 12.54%
Roman chamomile (Germany) 1b headspace 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 2.14%