4-Methylpentyl 4-methylvalerate

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  • Identifiers

    CAS number
    35852-42-7

    Molecular formula
    C12H24O2

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

  • Odor profile

    Fruity 87.69%
    Herbal 61.16%
    Oily 52.11%
    Apple 51.24%
    Sweet 42.54%
    Winey 40.13%
    Fatty 29.76%
    Fermented 29.65%
    Floral 26.36%
    Green 24.58%

    Scent© AI

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    8.2 (weak base)

    Molecular weight
    200.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    231°C

    Flash point est.
    97.68 ˚C

    Solubility expt.

    • Insoluble
    • Soluble (in ethanol)

  • Synonyms

    • 4-Methylpentyl 4-methylpentanoate
    • 4-Methylpentyl 4-methylvalerate
    • Isohexyl isocaproate
    • 35852-42-7
    • CI3RHY3QTP
    • Fema No. 4749
    • UNII-CI3RHY3QTP
    • 4-Methylpentanoic acid, 4-methylpentyl ester
    • Pentanoic acid, 4-methyl-, 4-methylpentyl ester
    • Isohexyl-isocaproat
    • starbld0006169
    • Isohexyl isocaproic acid
    • SCHEMBL7591037
    • DTXSID201346138
    • 4-Methylpentyl 4-methylvalerate, >=95%
    • AS-86891
    • Q63392175

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2294.61
    methanol 2477.68
    isopropanol 1926.23
    water 0.59
    ethyl acetate 1388.52
    n-propanol 1577.91
    acetone 1828.13
    n-butanol 1541.43
    acetonitrile 1121.31
    DMF 1787.15
    toluene 783.98
    isobutanol 1251.24
    1,4-dioxane 2143.43
    methyl acetate 1044.51
    THF 2949.02
    2-butanone 1407.02
    n-pentanol 1107.58
    sec-butanol 1530.29
    n-hexane 605.68
    ethylene glycol 248.13
    NMP 1243.71
    cyclohexane 668.85
    DMSO 1493.68
    n-butyl acetate 1747.59
    n-octanol 633.21
    chloroform 3327.39
    n-propyl acetate 973.72
    acetic acid 1494.75
    dichloromethane 2355.56
    cyclohexanone 2149.17
    propylene glycol 492.0
    isopropyl acetate 1072.63
    DMAc 1487.4
    2-ethoxyethanol 1130.56
    isopentanol 1538.33
    n-heptane 234.9
    ethyl formate 808.05
    1,2-dichloroethane 1759.59
    n-hexanol 1650.33
    2-methoxyethanol 1701.82
    isobutyl acetate 732.74
    tetrachloromethane 637.65
    n-pentyl acetate 832.54
    transcutol 3393.72
    n-heptanol 629.36
    ethylbenzene 534.69
    MIBK 877.28
    2-propoxyethanol 1816.25
    tert-butanol 2255.95
    MTBE 2107.49
    2-butoxyethanol 987.5
    propionic acid 966.72
    o-xylene 516.3
    formic acid 389.31
    diethyl ether 1518.27
    m-xylene 563.96
    p-xylene 731.44
    chlorobenzene 1035.83
    dimethyl carbonate 261.68
    n-octane 93.48
    formamide 448.41
    cyclopentanone 1661.46
    2-pentanone 1240.19
    anisole 851.06
    cyclopentyl methyl ether 1316.01
    gamma-butyrolactone 1514.64
    1-methoxy-2-propanol 1432.79
    pyridine 1602.83
    3-pentanone 770.88
    furfural 1483.19
    n-dodecane 63.34
    diethylene glycol 945.16
    diisopropyl ether 574.73
    tert-amyl alcohol 1834.87
    acetylacetone 1223.26
    n-hexadecane 73.56
    acetophenone 736.73
    methyl propionate 753.99
    isopentyl acetate 1653.81
    trichloroethylene 3120.44
    n-nonanol 551.69
    cyclohexanol 1449.12
    benzyl alcohol 695.43
    2-ethylhexanol 961.55
    isooctanol 535.22
    dipropyl ether 979.14
    1,2-dichlorobenzene 926.18
    ethyl lactate 409.2
    propylene carbonate 1058.13
    n-methylformamide 796.54
    2-pentanol 1147.77
    n-pentane 324.15
    1-propoxy-2-propanol 1535.67
    1-methoxy-2-propyl acetate 1161.03
    2-(2-methoxypropoxy) propanol 877.5
    mesitylene 398.79
    ε-caprolactone 1671.58
    p-cymene 353.84
    epichlorohydrin 1989.11
    1,1,1-trichloroethane 2009.69
    2-aminoethanol 655.65
    morpholine-4-carbaldehyde 1513.39
    sulfolane 1519.97
    2,2,4-trimethylpentane 174.84
    2-methyltetrahydrofuran 2268.4
    n-hexyl acetate 1145.02
    isooctane 138.67
    2-(2-butoxyethoxy)ethanol 1250.88
    sec-butyl acetate 823.23
    tert-butyl acetate 1176.28
    decalin 282.7
    glycerin 476.88
    diglyme 2011.8
    acrylic acid 699.1
    isopropyl myristate 436.42
    n-butyric acid 1739.4
    acetyl acetate 815.33
    di(2-ethylhexyl) phthalate 396.07
    ethyl propionate 765.85
    nitromethane 1465.47
    1,2-diethoxyethane 1456.31
    benzonitrile 970.32
    trioctyl phosphate 296.21
    1-bromopropane 1337.13
    gamma-valerolactone 2164.78
    n-decanol 388.71
    triethyl phosphate 358.4
    4-methyl-2-pentanol 722.8
    propionitrile 1000.89
    vinylene carbonate 904.83
    1,1,2-trichlorotrifluoroethane 1445.79
    DMS 624.56
    cumene 388.49
    2-octanol 473.85
    2-hexanone 1073.31
    octyl acetate 524.54
    limonene 586.22
    1,2-dimethoxyethane 2052.08
    ethyl orthosilicate 403.93
    tributyl phosphate 397.18
    diacetone alcohol 1109.42
    N,N-dimethylaniline 585.69
    acrylonitrile 980.58
    aniline 839.63
    1,3-propanediol 1052.52
    bromobenzene 1116.87
    dibromomethane 1807.04
    1,1,2,2-tetrachloroethane 2922.97
    2-methyl-cyclohexyl acetate 740.98
    tetrabutyl urea 445.86
    diisobutyl methanol 520.7
    2-phenylethanol 870.67
    styrene 653.77
    dioctyl adipate 560.1
    dimethyl sulfate 362.19
    ethyl butyrate 936.9
    methyl lactate 416.61
    butyl lactate 670.18
    diethyl carbonate 567.69
    propanediol butyl ether 910.45
    triethyl orthoformate 652.54
    p-tert-butyltoluene 353.61
    methyl 4-tert-butylbenzoate 642.97
    morpholine 2758.33
    tert-butylamine 1674.18
    n-dodecanol 287.21
    dimethoxymethane 931.71
    ethylene carbonate 887.79
    cyrene 578.81
    2-ethoxyethyl acetate 936.34
    2-ethylhexyl acetate 1236.94
    1,2,4-trichlorobenzene 1056.94
    4-methylpyridine 1672.02
    dibutyl ether 885.19
    2,6-dimethyl-4-heptanol 520.7
    DEF 1210.17
    dimethyl isosorbide 1108.8
    tetrachloroethylene 1835.38
    eugenol 689.36
    triacetin 805.93
    span 80 886.85
    1,4-butanediol 466.52
    1,1-dichloroethane 2082.96
    2-methyl-1-pentanol 1087.25
    methyl formate 544.32
    2-methyl-1-butanol 1250.72
    n-decane 118.76
    butyronitrile 1411.35
    3,7-dimethyl-1-octanol 764.24
    1-chlorooctane 451.44
    1-chlorotetradecane 177.29
    n-nonane 122.47
    undecane 83.7
    tert-butylcyclohexane 269.54
    cyclooctane 188.99
    cyclopentanol 1245.77
    tetrahydropyran 2709.44
    tert-amyl methyl ether 1329.06
    2,5,8-trioxanonane 1227.48
    1-hexene 1293.86
    2-isopropoxyethanol 878.21
    2,2,2-trifluoroethanol 382.85
    methyl butyrate 1116.69

    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