Methyl 4-methylvalerate

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  • Identifiers

    CAS number
    2412-80-8

    Molecular formula
    C7H14O2

    SMILES
    CC(C)CCC(=O)OC

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Fruity 98.88%
    Sweet 74.34%
    Apple 69.66%
    Pineapple 68.79%
    Banana 65.4%
    Tropical 50.34%
    Ethereal 49.26%
    Ripe 46.83%
    Green 42.07%
    Pear 41.98%

    Scent© AI

  • Properties

    XLogP3-AA
    2.1

    Molecular weight
    130.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point

    • 139.00 to 140.00 °C. @ 760.00 mm Hg

    Flash point est.
    41.4 ˚C

    Solubility expt.

    • soluble in alcohol, most fixed oils; insoluble in water

  • Synonyms

    • Methyl 4-methylvalerate
    • METHYL 4-METHYLPENTANOATE
    • 2412-80-8
    • Methyl isocaproate
    • Methyl isohexanoate
    • Pentanoic acid, 4-methyl-, methyl ester
    • Methyl isobutylacetate
    • Valeric acid, 4-methyl-, methyl ester
    • methyl 4-methyl valerate
    • 4-Methylvaleric acid methyl ester
    • FEMA No. 2721
    • J4R2BY5GJT
    • FEMA 2721
    • 4-methylpentanoic acid methyl ester
    • EINECS 219-320-9
    • DTXSID0062393
    • 4-Methylvaleric acid, methyl ester
    • METHYL 4-METHYLVALERATE [FHFI]
    • UNII-J4R2BY5GJT
    • 4-Methylpentanoic Acid Methyl Ester; Methyl 4-Methylpentanoate; Methyl 4-Methylvalerate; Methyl Isocaproate; Methyl Isohexanoate
    • methyl-4-methylpentanoate
    • SCHEMBL125808
    • DTXCID7037008
    • CHEBI:179994
    • Methyl 4-methylvalerate, >=97%
    • LMFA07010953
    • AKOS008903317
    • Pentanoic acid,4-methyl-,methyl ester
    • AS-86425
    • DB-080822
    • NS00012933
    • Q27281203
    • 219-320-9

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 656.01
    methanol 732.67
    isopropanol 535.25
    water 3.37
    ethyl acetate 122.61
    n-propanol 406.36
    acetone 174.67
    n-butanol 388.37
    acetonitrile 181.43
    DMF 326.37
    toluene 112.45
    isobutanol 285.79
    1,4-dioxane 463.48
    methyl acetate 149.72
    THF 406.88
    2-butanone 158.45
    n-pentanol 238.65
    sec-butanol 364.53
    n-hexane 26.99
    ethylene glycol 147.39
    NMP 200.93
    cyclohexane 51.21
    DMSO 238.03
    n-butyl acetate 138.04
    n-octanol 138.48
    chloroform 694.85
    n-propyl acetate 76.18
    acetic acid 342.86
    dichloromethane 421.0
    cyclohexanone 228.26
    propylene glycol 245.2
    isopropyl acetate 67.84
    DMAc 235.1
    2-ethoxyethanol 274.77
    isopentanol 256.14
    n-heptane 22.63
    ethyl formate 140.82
    1,2-dichloroethane 181.05
    n-hexanol 287.5
    2-methoxyethanol 502.77
    isobutyl acetate 56.1
    tetrachloromethane 106.58
    n-pentyl acetate 83.41
    transcutol 481.86
    n-heptanol 125.71
    ethylbenzene 69.62
    MIBK 72.54
    2-propoxyethanol 321.29
    tert-butanol 480.5
    MTBE 183.12
    2-butoxyethanol 195.23
    propionic acid 236.28
    o-xylene 76.66
    formic acid 157.34
    diethyl ether 144.97
    m-xylene 73.45
    p-xylene 95.77
    chlorobenzene 139.5
    dimethyl carbonate 32.57
    n-octane 10.86
    formamide 147.67
    cyclopentanone 207.76
    2-pentanone 109.04
    anisole 130.46
    cyclopentyl methyl ether 127.95
    gamma-butyrolactone 213.16
    1-methoxy-2-propanol 341.33
    pyridine 330.79
    3-pentanone 68.54
    furfural 296.15
    n-dodecane 11.49
    diethylene glycol 251.46
    diisopropyl ether 33.86
    tert-amyl alcohol 345.95
    acetylacetone 93.77
    n-hexadecane 12.78
    acetophenone 109.85
    methyl propionate 87.79
    isopentyl acetate 130.2
    trichloroethylene 394.63
    n-nonanol 116.26
    cyclohexanol 283.65
    benzyl alcohol 162.23
    2-ethylhexanol 152.83
    isooctanol 92.41
    dipropyl ether 85.12
    1,2-dichlorobenzene 122.17
    ethyl lactate 68.86
    propylene carbonate 152.11
    n-methylformamide 188.68
    2-pentanol 202.12
    n-pentane 29.96
    1-propoxy-2-propanol 231.82
    1-methoxy-2-propyl acetate 108.54
    2-(2-methoxypropoxy) propanol 171.28
    mesitylene 45.58
    ε-caprolactone 222.71
    p-cymene 56.09
    epichlorohydrin 280.55
    1,1,1-trichloroethane 221.39
    2-aminoethanol 294.18
    morpholine-4-carbaldehyde 328.88
    sulfolane 213.26
    2,2,4-trimethylpentane 18.23
    2-methyltetrahydrofuran 290.02
    n-hexyl acetate 135.82
    isooctane 12.85
    2-(2-butoxyethoxy)ethanol 224.28
    sec-butyl acetate 56.31
    tert-butyl acetate 77.25
    decalin 24.84
    glycerin 248.32
    diglyme 336.06
    acrylic acid 189.78
    isopropyl myristate 53.1
    n-butyric acid 299.76
    acetyl acetate 72.78
    di(2-ethylhexyl) phthalate 74.6
    ethyl propionate 63.97
    nitromethane 248.12
    1,2-diethoxyethane 135.24
    benzonitrile 196.26
    trioctyl phosphate 48.88
    1-bromopropane 159.4
    gamma-valerolactone 338.29
    n-decanol 83.42
    triethyl phosphate 54.76
    4-methyl-2-pentanol 107.26
    propionitrile 185.79
    vinylene carbonate 159.12
    1,1,2-trichlorotrifluoroethane 303.54
    DMS 73.24
    cumene 52.91
    2-octanol 88.34
    2-hexanone 92.86
    octyl acetate 72.99
    limonene 81.38
    1,2-dimethoxyethane 317.1
    ethyl orthosilicate 55.34
    tributyl phosphate 54.29
    diacetone alcohol 141.33
    N,N-dimethylaniline 95.8
    acrylonitrile 208.74
    aniline 182.5
    1,3-propanediol 392.08
    bromobenzene 131.76
    dibromomethane 297.68
    1,1,2,2-tetrachloroethane 353.43
    2-methyl-cyclohexyl acetate 93.32
    tetrabutyl urea 69.07
    diisobutyl methanol 77.7
    2-phenylethanol 167.88
    styrene 87.85
    dioctyl adipate 83.71
    dimethyl sulfate 49.78
    ethyl butyrate 87.88
    methyl lactate 81.02
    butyl lactate 94.84
    diethyl carbonate 69.73
    propanediol butyl ether 223.78
    triethyl orthoformate 76.0
    p-tert-butyltoluene 56.83
    methyl 4-tert-butylbenzoate 113.36
    morpholine 590.77
    tert-butylamine 291.4
    n-dodecanol 62.35
    dimethoxymethane 143.95
    ethylene carbonate 126.41
    cyrene 127.99
    2-ethoxyethyl acetate 108.49
    2-ethylhexyl acetate 104.37
    1,2,4-trichlorobenzene 151.26
    4-methylpyridine 281.71
    dibutyl ether 82.68
    2,6-dimethyl-4-heptanol 77.7
    DEF 131.82
    dimethyl isosorbide 195.16
    tetrachloroethylene 230.17
    eugenol 134.28
    triacetin 110.49
    span 80 187.59
    1,4-butanediol 165.98
    1,1-dichloroethane 257.4
    2-methyl-1-pentanol 186.42
    methyl formate 113.26
    2-methyl-1-butanol 239.9
    n-decane 17.74
    butyronitrile 236.57
    3,7-dimethyl-1-octanol 128.74
    1-chlorooctane 59.95
    1-chlorotetradecane 27.27
    n-nonane 16.66
    undecane 14.04
    tert-butylcyclohexane 26.28
    cyclooctane 14.9
    cyclopentanol 284.16
    tetrahydropyran 352.31
    tert-amyl methyl ether 124.73
    2,5,8-trioxanonane 249.46
    1-hexene 91.04
    2-isopropoxyethanol 171.63
    2,2,2-trifluoroethanol 91.15
    methyl butyrate 98.3

    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
Michelia alba flower headspace (China) Michelia alba DC., fam. Magnoliaceae 0.55%