Methyl isovalerate

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  • Identifiers

    CAS number
    556-24-1

    Molecular formula
    C6H12O2

    SMILES
    CC(C)CC(=O)OC

    Safety labels

    Flammable
    Flammable

    Retention indicies (RI)

    • Carbowax: 1029.67

  • Odor profile

    Fruity 98.74%
    Sweet 87.72%
    Pineapple 75.44%
    Ethereal 73.13%
    Banana 72.55%
    Apple 70.21%
    Rummy 54.88%
    Ripe 51.39%
    Green 50.61%
    Tropical 50.47%

    Scent© AI

  • Properties

    XLogP3-AA
    1.8

    Molecular weight
    116.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point

    • 114.00 to 115.00 °C. @ 760.00 mm Hg

    Flash point est.
    25.37 ˚C

    Solubility expt.

    • soluble in alcohol, most fixed oils; insoluble water

  • Synonyms

    • Methyl isovalerate
    • Methyl 3-methylbutanoate
    • 556-24-1
    • Methyl isopentanoate
    • Methyl 3-methylbutyrate
    • Isovaleric acid, methyl ester
    • Butanoic acid, 3-methyl-, methyl ester
    • Methyl isovalerianate
    • FEMA No. 2753
    • Isovaleric Acid Methyl Ester
    • Methyl isovalerate (natural)
    • 3-Methylbutanoic acid methyl ester
    • EINECS 209-117-3
    • Methyl iso-valerate
    • isopentanoic acid methyl ester
    • BRN 1699922
    • UNII-QPS4788198
    • QPS4788198
    • METHYL ISOVALERATE [MI]
    • DTXSID5060300
    • METHYL ISOVALERATE [FCC]
    • FEMA 2753
    • METHYL ISOVALERATE [FHFI]
    • 3-methyl-butanoic acid methyl ester
    • 4-02-00-00897 (Beilstein Handbook Reference)
    • UN 2400
    • methylisovalerate
    • UN2400
    • MFCD00042866
    • Isovaleric acid-methyl ester
    • Methyl 3-methylbutanoic acid
    • Methyl isovalerate [UN2400] [Flammable liquid]
    • SCHEMBL112862
    • DTXCID2041911
    • CHEBI:89832
    • Methyl isovalerate, >=99%, FG
    • 3-methyl-butyric acid methyl ester
    • BBL011395
    • LMFA07010950
    • STL146498
    • AKOS005721109
    • HY-W540636
    • Methyl isovalerate, >=98.0% (GC)
    • Methyl isovalerate, analytical standard
    • AS-40996
    • DB-003722
    • I0198
    • NS00012914
    • EN300-220515
    • Methyl isovalerate [UN2400] [Flammable liquid]
    • Q27162017
    • 209-117-3

  • Applications

    Methyl isovalerate (CAS 556-24-1) is a fruity ester (apple, strawberry, pineapple notes) used as a flavour additive in food, beverages, confectionery and tobacco; a fragrance modifier in perfumes, cosmetics and deodorants; a fast-evaporating solvent for inks, paints and coatings; an intermediate for synthesising pharmaceuticals, veterinary drugs, plant growth regulators and insect pheromones; an attractant in biological traps; an analytical reference and extraction aid in aroma research, and a specialty solvent in certain petrochemical processes due to its good solvency profile.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 402.81
    methanol 552.93
    isopropanol 512.34
    water 11.87
    ethyl acetate 250.46
    n-propanol 429.61
    acetone 521.12
    n-butanol 351.98
    acetonitrile 378.38
    DMF 587.74
    toluene 100.53
    isobutanol 391.87
    1,4-dioxane 507.69
    methyl acetate 330.27
    THF 797.39
    2-butanone 368.62
    n-pentanol 218.22
    sec-butanol 510.03
    n-hexane 78.57
    ethylene glycol 218.72
    NMP 762.85
    cyclohexane 88.67
    DMSO 455.58
    n-butyl acetate 223.78
    n-octanol 254.0
    chloroform 1322.23
    n-propyl acetate 166.86
    acetic acid 1093.84
    dichloromethane 782.84
    cyclohexanone 576.67
    propylene glycol 409.01
    isopropyl acetate 174.66
    DMAc 464.94
    2-ethoxyethanol 226.84
    isopentanol 297.49
    n-heptane 44.85
    ethyl formate 204.77
    1,2-dichloroethane 388.84
    n-hexanol 375.24
    2-methoxyethanol 486.96
    isobutyl acetate 133.91
    tetrachloromethane 177.7
    n-pentyl acetate 175.53
    transcutol 593.95
    n-heptanol 198.73
    ethylbenzene 94.85
    MIBK 189.31
    2-propoxyethanol 378.09
    tert-butanol 676.24
    MTBE 348.71
    2-butoxyethanol 241.51
    propionic acid 590.31
    o-xylene 113.97
    formic acid 254.83
    diethyl ether 203.34
    m-xylene 104.01
    p-xylene 148.22
    chlorobenzene 248.28
    dimethyl carbonate 111.89
    n-octane 26.18
    formamide 173.79
    cyclopentanone 729.59
    2-pentanone 280.23
    anisole 193.04
    cyclopentyl methyl ether 360.71
    gamma-butyrolactone 797.98
    1-methoxy-2-propanol 447.73
    pyridine 365.02
    3-pentanone 217.26
    furfural 565.34
    n-dodecane 24.91
    diethylene glycol 315.41
    diisopropyl ether 88.26
    tert-amyl alcohol 572.38
    acetylacetone 324.74
    n-hexadecane 27.33
    acetophenone 210.45
    methyl propionate 237.23
    isopentyl acetate 238.15
    trichloroethylene 987.71
    n-nonanol 207.87
    cyclohexanol 429.34
    benzyl alcohol 195.78
    2-ethylhexanol 212.73
    isooctanol 171.41
    dipropyl ether 143.02
    1,2-dichlorobenzene 262.23
    ethyl lactate 162.11
    propylene carbonate 501.71
    n-methylformamide 296.39
    2-pentanol 300.52
    n-pentane 61.28
    1-propoxy-2-propanol 313.81
    1-methoxy-2-propyl acetate 227.89
    2-(2-methoxypropoxy) propanol 278.85
    mesitylene 83.64
    ε-caprolactone 483.07
    p-cymene 90.47
    epichlorohydrin 577.08
    1,1,1-trichloroethane 553.4
    2-aminoethanol 345.19
    morpholine-4-carbaldehyde 519.9
    sulfolane 1022.28
    2,2,4-trimethylpentane 47.53
    2-methyltetrahydrofuran 611.82
    n-hexyl acetate 343.62
    isooctane 34.41
    2-(2-butoxyethoxy)ethanol 333.54
    sec-butyl acetate 128.38
    tert-butyl acetate 237.05
    decalin 54.39
    glycerin 440.14
    diglyme 444.94
    acrylic acid 574.71
    isopropyl myristate 136.26
    n-butyric acid 607.63
    acetyl acetate 205.51
    di(2-ethylhexyl) phthalate 147.83
    ethyl propionate 155.58
    nitromethane 802.08
    1,2-diethoxyethane 172.99
    benzonitrile 261.36
    trioctyl phosphate 122.13
    1-bromopropane 264.04
    gamma-valerolactone 700.59
    n-decanol 154.73
    triethyl phosphate 111.86
    4-methyl-2-pentanol 179.19
    propionitrile 314.81
    vinylene carbonate 410.47
    1,1,2-trichlorotrifluoroethane 642.94
    DMS 216.58
    cumene 90.04
    2-octanol 174.03
    2-hexanone 208.61
    octyl acetate 184.23
    limonene 143.94
    1,2-dimethoxyethane 337.44
    ethyl orthosilicate 107.45
    tributyl phosphate 136.99
    diacetone alcohol 373.57
    N,N-dimethylaniline 159.3
    acrylonitrile 398.95
    aniline 202.08
    1,3-propanediol 373.76
    bromobenzene 225.28
    dibromomethane 556.21
    1,1,2,2-tetrachloroethane 905.36
    2-methyl-cyclohexyl acetate 205.45
    tetrabutyl urea 169.01
    diisobutyl methanol 139.84
    2-phenylethanol 223.9
    styrene 106.71
    dioctyl adipate 189.12
    dimethyl sulfate 239.75
    ethyl butyrate 163.4
    methyl lactate 242.05
    butyl lactate 195.37
    diethyl carbonate 125.37
    propanediol butyl ether 336.21
    triethyl orthoformate 134.09
    p-tert-butyltoluene 97.07
    methyl 4-tert-butylbenzoate 264.79
    morpholine 570.24
    tert-butylamine 422.6
    n-dodecanol 120.65
    dimethoxymethane 232.83
    ethylene carbonate 309.21
    cyrene 275.73
    2-ethoxyethyl acetate 186.03
    2-ethylhexyl acetate 174.74
    1,2,4-trichlorobenzene 357.03
    4-methylpyridine 341.71
    dibutyl ether 156.03
    2,6-dimethyl-4-heptanol 139.84
    DEF 294.12
    dimethyl isosorbide 393.57
    tetrachloroethylene 538.0
    eugenol 262.95
    triacetin 298.45
    span 80 317.18
    1,4-butanediol 167.84
    1,1-dichloroethane 561.49
    2-methyl-1-pentanol 213.53
    methyl formate 249.11
    2-methyl-1-butanol 321.6
    n-decane 41.05
    butyronitrile 299.21
    3,7-dimethyl-1-octanol 227.18
    1-chlorooctane 140.12
    1-chlorotetradecane 60.03
    n-nonane 42.48
    undecane 30.72
    tert-butylcyclohexane 62.2
    cyclooctane 31.06
    cyclopentanol 573.22
    tetrahydropyran 496.9
    tert-amyl methyl ether 261.79
    2,5,8-trioxanonane 344.41
    1-hexene 178.85
    2-isopropoxyethanol 191.39
    2,2,2-trifluoroethanol 315.62
    methyl butyrate 220.32

    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
Sage, dalmatian 3 8022-56-8 Salvia officinalis L., fam. Lamiaceae (Labiatae) 0.05%
Origanum syriacum (Turkey) 2 Origanum syriacum L. var. bevanii (Holmes) Ietswaart, fam. Lamiaceae 0.01%
Jasmine sambac (China) headspace Jasminum sambac (L.) Aiton, fam. Oleaceae 0.1%
Oregano, spanish (Turkey) 8007-11-2 Coridothymus capitatus Rchb. (Thymus capitatus Hoffm. et Link.), Lamiaceae 0.07%
Banana passa headspace extract (Brazil) 89957-82-4 Musa cavendishii cultivar nanica, fam. Musaceae 0.05%