Methyl 3-methylpentanoate

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  • Identifiers

    CAS number
    2177-78-8

    Molecular formula
    C7H14O2

    SMILES
    CCC(C)CC(=O)OC

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Fragrance
    Fruity 98.5%
    Sweet 71.79%
    Pineapple 66.05%
    Apple 66.02%
    Banana 61.9%
    Tropical 53.02%
    Green 51.7%
    Ethereal 49.9%
    Ripe 46.14%
    Berry 43.3%

     

    Flavor
    Fruity 82.38%
    Green 56.7%
    Pineapple 51.43%
    Apple 47.03%
    Sweet 44.54%
    Tropical 43.53%
    Banana 35.73%
    Fruit 34.18%
    Berry 33.42%
    Pear 30.01%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    8.65 (weak base)

    Molecular weight
    130.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    142°C

    Flash point

    • 39.73 ˚C est.

  • Synonyms

    • Methyl 3-methylpentanoate
    • 2177-78-8
    • RefChem:815586
    • 626-981-0
    • Methyl 3-methylvalerate
    • METHYL3-METHYLPENTANOATE
    • Valeric acid, 3-methyl-, methyl ester
    • Pentanoic acid, 3-methyl-, methyl ester
    • Pentanoic acid,3-methyl-,methyl ester
    • methyl-3-methyl pentanoate
    • Methyl .beta.-methylvalerate
    • SCHEMBL1738861
    • SCHEMBL5711131
    • SCHEMBL5764417
    • SCHEMBL6750233
    • SCHEMBL7672324
    • SCHEMBL8531355
    • DTXSID70334182
    • 3-Methylvaleric acid, methyl ester
    • Methyl 3-methylvalerate, >=97.0%
    • DB-066628
    • F097640
    • 2177-78-8

  • Applications

    Methyl 3-methylpentanoate (CAS 2177-78-8) is widely used as a fragrance ingredient and aroma compound in perfumery and consumer products; it also serves as a fragrance/aroma component in cosmetics and personal care; in household products such as cleaners and air fresheners it functions as a fragrance ingredient; and in industrial manufacturing it is commonly employed as an intermediate in the synthesis of other aroma compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 884.11
    methanol 827.91
    isopropanol 993.1
    water 3.96
    ethyl acetate 248.03
    n-propanol 744.44
    acetone 435.24
    n-butanol 614.42
    acetonitrile 441.53
    DMF 749.74
    toluene 152.86
    isobutanol 582.79
    1,4-dioxane 821.18
    methyl acetate 328.87
    THF 759.97
    2-butanone 368.17
    n-pentanol 392.63
    sec-butanol 825.8
    n-hexane 50.51
    ethylene glycol 254.83
    NMP 501.52
    cyclohexane 108.15
    DMSO 533.86
    n-butyl acetate 259.37
    n-octanol 262.12
    chloroform 1513.12
    n-propyl acetate 157.38
    acetic acid 688.7
    dichloromethane 990.13
    cyclohexanone 557.34
    propylene glycol 492.93
    isopropyl acetate 143.52
    DMAc 453.98
    2-ethoxyethanol 407.57
    isopentanol 462.21
    n-heptane 37.68
    ethyl formate 270.19
    1,2-dichloroethane 452.34
    n-hexanol 477.08
    2-methoxyethanol 768.78
    isobutyl acetate 119.79
    tetrachloromethane 218.05
    n-pentyl acetate 170.8
    transcutol 683.02
    n-heptanol 223.65
    ethylbenzene 118.34
    MIBK 163.16
    2-propoxyethanol 513.92
    tert-butanol 978.24
    MTBE 375.63
    2-butoxyethanol 299.28
    propionic acid 543.41
    o-xylene 139.32
    formic acid 200.0
    diethyl ether 253.66
    m-xylene 124.37
    p-xylene 173.85
    chlorobenzene 286.9
    dimethyl carbonate 73.4
    n-octane 21.58
    formamide 190.91
    cyclopentanone 554.75
    2-pentanone 233.97
    anisole 232.95
    cyclopentyl methyl ether 279.9
    gamma-butyrolactone 583.5
    1-methoxy-2-propanol 595.29
    pyridine 555.44
    3-pentanone 162.89
    furfural 610.66
    n-dodecane 22.86
    diethylene glycol 401.03
    diisopropyl ether 75.16
    tert-amyl alcohol 719.44
    acetylacetone 232.87
    n-hexadecane 25.23
    acetophenone 203.59
    methyl propionate 193.11
    isopentyl acetate 243.33
    trichloroethylene 949.44
    n-nonanol 214.83
    cyclohexanol 575.74
    benzyl alcohol 262.28
    2-ethylhexanol 246.12
    isooctanol 180.53
    dipropyl ether 141.43
    1,2-dichlorobenzene 265.54
    ethyl lactate 137.93
    propylene carbonate 377.08
    n-methylformamide 361.85
    2-pentanol 401.89
    n-pentane 53.52
    1-propoxy-2-propanol 377.47
    1-methoxy-2-propyl acetate 204.85
    2-(2-methoxypropoxy) propanol 281.4
    mesitylene 87.94
    ε-caprolactone 452.26
    p-cymene 101.41
    epichlorohydrin 626.96
    1,1,1-trichloroethane 583.15
    2-aminoethanol 506.29
    morpholine-4-carbaldehyde 552.86
    sulfolane 655.14
    2,2,4-trimethylpentane 41.86
    2-methyltetrahydrofuran 581.3
    n-hexyl acetate 293.3
    isooctane 29.23
    2-(2-butoxyethoxy)ethanol 352.29
    sec-butyl acetate 113.2
    tert-butyl acetate 174.33
    decalin 49.86
    glycerin 468.36
    diglyme 516.92
    acrylic acid 432.01
    isopropyl myristate 110.35
    n-butyric acid 578.83
    acetyl acetate 157.67
    di(2-ethylhexyl) phthalate 129.2
    ethyl propionate 125.92
    nitromethane 586.33
    1,2-diethoxyethane 207.88
    benzonitrile 381.74
    trioctyl phosphate 99.87
    1-bromopropane 351.4
    gamma-valerolactone 723.11
    n-decanol 158.3
    triethyl phosphate 97.19
    4-methyl-2-pentanol 203.84
    propionitrile 438.48
    vinylene carbonate 364.85
    1,1,2-trichlorotrifluoroethane 568.89
    DMS 154.04
    cumene 99.4
    2-octanol 184.15
    2-hexanone 204.06
    octyl acetate 149.84
    limonene 154.94
    1,2-dimethoxyethane 493.83
    ethyl orthosilicate 93.4
    tributyl phosphate 106.44
    diacetone alcohol 308.34
    N,N-dimethylaniline 164.38
    acrylonitrile 503.24
    aniline 287.46
    1,3-propanediol 614.65
    bromobenzene 271.85
    dibromomethane 704.33
    1,1,2,2-tetrachloroethane 877.0
    2-methyl-cyclohexyl acetate 166.78
    tetrabutyl urea 136.97
    diisobutyl methanol 136.78
    2-phenylethanol 274.78
    styrene 145.32
    dioctyl adipate 157.12
    dimethyl sulfate 134.54
    ethyl butyrate 156.59
    methyl lactate 184.08
    butyl lactate 180.09
    diethyl carbonate 118.44
    propanediol butyl ether 384.85
    triethyl orthoformate 122.84
    p-tert-butyltoluene 102.67
    methyl 4-tert-butylbenzoate 235.44
    morpholine 960.87
    tert-butylamine 536.04
    n-dodecanol 118.54
    dimethoxymethane 246.14
    ethylene carbonate 281.36
    cyrene 238.98
    2-ethoxyethyl acetate 198.84
    2-ethylhexyl acetate 177.06
    1,2,4-trichlorobenzene 331.01
    4-methylpyridine 492.01
    dibutyl ether 150.69
    2,6-dimethyl-4-heptanol 136.78
    DEF 270.74
    dimethyl isosorbide 352.62
    tetrachloroethylene 533.17
    eugenol 246.05
    triacetin 215.05
    span 80 324.3
    1,4-butanediol 276.45
    1,1-dichloroethane 659.07
    2-methyl-1-pentanol 329.88
    methyl formate 248.76
    2-methyl-1-butanol 449.96
    n-decane 34.85
    butyronitrile 459.78
    3,7-dimethyl-1-octanol 226.9
    1-chlorooctane 129.33
    1-chlorotetradecane 56.09
    n-nonane 34.63
    undecane 27.42
    tert-butylcyclohexane 52.62
    cyclooctane 28.16
    cyclopentanol 666.31
    tetrahydropyran 662.73
    tert-amyl methyl ether 249.25
    2,5,8-trioxanonane 380.11
    1-hexene 184.91
    2-isopropoxyethanol 278.75
    2,2,2-trifluoroethanol 175.56
    methyl butyrate 206.49

    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