2-Methylbutyl isovalerate

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  • Identifiers

    CAS number
    2445-77-4

    Molecular formula
    C10H20O2

    SMILES
    CCC(C)COC(=O)CC(C)C

    Retention indicies (RI)

    • DB5: 1115.0
    • Carbowax: 1299.5

  • Odor profile

    Fruity 97.17%
    Apple 79.01%
    Green 60.78%
    Banana 57.88%
    Pineapple 57.8%
    Sweet 53.69%
    Winey 45.35%
    Herbal 44.85%
    Tropical 44.3%
    Ethereal 44.05%

    Scent© AI

  • Properties

    XLogP3-AA
    3.1

    Molecular weight
    172.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point

    • 191.00 to 195.00 °C. @ 760.00 mm Hg

    Flash point est.
    64.97 ˚C

  • Synonyms

    • 2-Methylbutyl isovalerate
    • 2445-77-4
    • 2-Methylbutyl 3-methylbutanoate
    • 2-Methylbutyl isopentanoate
    • Butanoic acid, 3-methyl-, 2-methylbutyl ester
    • Isovaleric acid, 2-methylbutyl ester
    • 2-Methylbutyl isovalerianate
    • FEMA No. 3506
    • 2-methylbutylisovalerate
    • FEMA 3506
    • UNII-7G5TZ5034W
    • DTXSID4041440
    • 7G5TZ5034W
    • Fema3506
    • EINECS 219-496-7
    • 3-Methylbutanoic acid, 2-methylbutyl ester
    • AI3-33764
    • 2-Methylbutyl 3-methylbutyrate
    • 2-methylbutyl-3-methyl butyrate
    • DTXCID2021440
    • 2-Methyl butyl-3-methyl butyrate
    • 2-METHYLBUTYL ISOVALERATE [FCC]
    • 2-Methylbutyl isovalerate (2-methylbutyl-3-methyl butyrate)
    • (+/-)-2-METHYLBUTYL ISOVALERATE
    • 2-METHYLBUTYL ISOVALERATE, (+/-)-
    • 2-METHYLBUTYL 3-METHYLBUTANOATE [FHFI]
    • MFCD00209537
    • starbld0009588
    • SCHEMBL574287
    • CHEMBL3182254
    • 2-methylbutyl 3-methyl butanoate
    • CHEBI:179538
    • 2-Methylbutyl 3-methylbutanoate #
    • CAA44577
    • 2-Methylbutyl 3-methylbutanoic acid
    • Tox21_301592
    • LMFA07010725
    • NCGC00255532-01
    • 2245-77-4
    • CAS-2445-77-4
    • DB-003298
    • M3283
    • NS00012860
    • 2-Methylbutyl isovalerate, >=98%, FCC, FG
    • 2-Methylbutyl isovalerate, natural, >=98%, FCC, FG
    • Q27268230
    • 219-496-7

  • Applications

    2-Methylbutyl isovalerate (CAS 2445-77-4) is a sweet apple-pear scented ester widely used as a flavoring agent in foods, beverages, chewing gum, dairy analogs and pharmaceuticals for enhancing natural fruity notes; in perfumery, soaps, cosmetics and personal-care products to impart fresh green nuances; as a low-odor solvent in specialty inks and coatings; as a taste-masking excipient in syrups and chewable tablets; and as an intermediate for synthesizing more complex fruit esters and agricultural insect attractant formulations.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2778.99
    methanol 2472.81
    isopropanol 3141.81
    water 3.29
    ethyl acetate 1637.71
    n-propanol 2362.96
    acetone 2858.33
    n-butanol 2288.85
    acetonitrile 1564.2
    DMF 2139.39
    toluene 704.6
    isobutanol 2191.13
    1,4-dioxane 2698.62
    methyl acetate 1497.87
    THF 3660.59
    2-butanone 1950.08
    n-pentanol 1549.54
    sec-butanol 2769.49
    n-hexane 825.32
    ethylene glycol 393.93
    NMP 1978.47
    cyclohexane 1088.62
    DMSO 1631.33
    n-butyl acetate 2002.66
    n-octanol 1127.36
    chloroform 5775.9
    n-propyl acetate 1095.57
    acetic acid 3413.5
    dichloromethane 3253.51
    cyclohexanone 3467.28
    propylene glycol 864.37
    isopropyl acetate 1221.24
    DMAc 1651.22
    2-ethoxyethanol 1189.77
    isopentanol 2219.59
    n-heptane 360.18
    ethyl formate 1124.46
    1,2-dichloroethane 2132.09
    n-hexanol 2308.78
    2-methoxyethanol 1999.36
    isobutyl acetate 848.76
    tetrachloromethane 956.42
    n-pentyl acetate 1041.99
    transcutol 3406.51
    n-heptanol 978.3
    ethylbenzene 585.73
    MIBK 1102.66
    2-propoxyethanol 1916.87
    tert-butanol 3733.87
    MTBE 2581.27
    2-butoxyethanol 1215.53
    propionic acid 1901.47
    o-xylene 569.22
    formic acid 705.95
    diethyl ether 1586.36
    m-xylene 574.92
    p-xylene 927.29
    chlorobenzene 1330.63
    dimethyl carbonate 359.09
    n-octane 164.5
    formamide 609.58
    cyclopentanone 2884.81
    2-pentanone 1579.19
    anisole 909.99
    cyclopentyl methyl ether 1640.41
    gamma-butyrolactone 2662.45
    1-methoxy-2-propanol 1641.14
    pyridine 2105.32
    3-pentanone 1051.65
    furfural 2130.44
    n-dodecane 129.29
    diethylene glycol 1092.1
    diisopropyl ether 694.74
    tert-amyl alcohol 3169.19
    acetylacetone 1441.03
    n-hexadecane 144.83
    acetophenone 908.13
    methyl propionate 974.17
    isopentyl acetate 1935.87
    trichloroethylene 4407.49
    n-nonanol 922.07
    cyclohexanol 2459.33
    benzyl alcohol 852.38
    2-ethylhexanol 1296.68
    isooctanol 854.37
    dipropyl ether 1041.29
    1,2-dichlorobenzene 1210.25
    ethyl lactate 512.39
    propylene carbonate 1772.46
    n-methylformamide 1023.28
    2-pentanol 1950.3
    n-pentane 477.11
    1-propoxy-2-propanol 1690.55
    1-methoxy-2-propyl acetate 1172.98
    2-(2-methoxypropoxy) propanol 1017.87
    mesitylene 450.75
    ε-caprolactone 2601.42
    p-cymene 457.18
    epichlorohydrin 2585.51
    1,1,1-trichloroethane 3050.79
    2-aminoethanol 918.74
    morpholine-4-carbaldehyde 1879.16
    sulfolane 2506.66
    2,2,4-trimethylpentane 285.92
    2-methyltetrahydrofuran 2934.82
    n-hexyl acetate 1754.15
    isooctane 235.86
    2-(2-butoxyethoxy)ethanol 1406.23
    sec-butyl acetate 869.72
    tert-butyl acetate 1329.62
    decalin 406.34
    glycerin 846.74
    diglyme 2060.75
    acrylic acid 1476.34
    isopropyl myristate 626.15
    n-butyric acid 3154.87
    acetyl acetate 1104.37
    di(2-ethylhexyl) phthalate 525.77
    ethyl propionate 819.05
    nitromethane 2619.0
    1,2-diethoxyethane 1321.84
    benzonitrile 1298.29
    trioctyl phosphate 425.98
    1-bromopropane 1724.06
    gamma-valerolactone 3084.0
    n-decanol 661.46
    triethyl phosphate 429.99
    4-methyl-2-pentanol 1078.86
    propionitrile 1455.1
    vinylene carbonate 1480.68
    1,1,2-trichlorotrifluoroethane 2161.98
    DMS 799.04
    cumene 471.43
    2-octanol 816.47
    2-hexanone 1392.72
    octyl acetate 794.44
    limonene 758.75
    1,2-dimethoxyethane 2139.39
    ethyl orthosilicate 446.99
    tributyl phosphate 532.84
    diacetone alcohol 1442.7
    N,N-dimethylaniline 666.64
    acrylonitrile 1353.32
    aniline 973.01
    1,3-propanediol 1576.51
    bromobenzene 1373.82
    dibromomethane 2620.42
    1,1,2,2-tetrachloroethane 4392.49
    2-methyl-cyclohexyl acetate 923.68
    tetrabutyl urea 623.19
    diisobutyl methanol 769.84
    2-phenylethanol 1060.76
    styrene 682.0
    dioctyl adipate 757.08
    dimethyl sulfate 551.82
    ethyl butyrate 1008.13
    methyl lactate 596.96
    butyl lactate 881.59
    diethyl carbonate 662.38
    propanediol butyl ether 1358.85
    triethyl orthoformate 729.5
    p-tert-butyltoluene 457.62
    methyl 4-tert-butylbenzoate 891.01
    morpholine 3102.87
    tert-butylamine 2445.36
    n-dodecanol 506.97
    dimethoxymethane 979.78
    ethylene carbonate 1403.62
    cyrene 733.7
    2-ethoxyethyl acetate 964.27
    2-ethylhexyl acetate 1375.99
    1,2,4-trichlorobenzene 1429.48
    4-methylpyridine 2157.23
    dibutyl ether 1189.32
    2,6-dimethyl-4-heptanol 769.84
    DEF 1479.62
    dimethyl isosorbide 1384.08
    tetrachloroethylene 2723.88
    eugenol 868.58
    triacetin 1045.92
    span 80 1195.99
    1,4-butanediol 626.26
    1,1-dichloroethane 3098.43
    2-methyl-1-pentanol 1503.03
    methyl formate 833.87
    2-methyl-1-butanol 1935.73
    n-decane 225.17
    butyronitrile 1981.86
    3,7-dimethyl-1-octanol 1143.54
    1-chlorooctane 741.39
    1-chlorotetradecane 299.39
    n-nonane 238.79
    undecane 164.16
    tert-butylcyclohexane 394.45
    cyclooctane 280.67
    cyclopentanol 2302.97
    tetrahydropyran 3376.13
    tert-amyl methyl ether 1531.7
    2,5,8-trioxanonane 1314.27
    1-hexene 1646.43
    2-isopropoxyethanol 975.89
    2,2,2-trifluoroethanol 836.52
    methyl butyrate 1361.14

    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 (Italy) 1 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 5.0%
Eriocephalus punctualis Eriocephalus punctualis DC., fam. Eriocaulaceae 4.5%
Peppermint (USA) 2 8006-90-4 Mentha piperita L. cultivar Mitcham, fam. Lamiaceae (Labiatae) 0.2%
Juniper leaf (France) 8012-91-7 Juniperus communis L., fam. Cupressaceae 0.01%
Mentha longifolia (Lithuania) 90063-99-3 Mentha longifolia (L.) Hudson, fam. Lamiaceae (Labiatae) 0.1%
Peppermint (Mongolia) 8006-90-4 Mentha piperita L., fam. Lamiaceae (Labiatae) 0.08%
Manuka (New Zealand) 1 Leptospermum scoparium J.R. et F. Forst., fam. Myrtaceae 0.05%
Tanacetum balsamita Tanacetum balsamita L., fam. Asteraceae (Compositae) 0.05%