Isocaproic acid

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    646-07-1

    Molecular formula
    C6H12O2

    SMILES
    CC(C)CCC(=O)O

    Safety labels

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Retention indicies (RI)

    • DB5: 950.0

  • Odor profile

    Cheesy 89.26%
    Sour 77.54%
    Fruity 65.61%
    Sweaty 57.32%
    Fatty 53.59%
    Dairy 48.98%
    Pungent 41.34%
    Creamy 32.93%
    Sharp 31.99%
    Milky 31.47%

    Scent© AI

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    8.19 (weak base)

    Molecular weight
    116.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Melting point expt.

    • -33 °C

    Boiling point

    • 199.00 to 201.00 °C. @ 760.00 mm Hg

    Flash point est.
    86.11 ˚C

    Solubility expt.

    • 1 ml in 1 ml 95% alcohol (in ethanol)

  • Synonyms

    • 4-Methylvaleric acid
    • 4-METHYLPENTANOIC ACID
    • Isocaproic acid
    • 646-07-1
    • Isohexanoic acid
    • Pentanoic acid, 4-methyl-
    • Isobutylacetic acid
    • 4-methyl-pentanoic acid
    • Valeric acid, 4-methyl-
    • 4-Methyl-n-valeric acid
    • 4-METHYL VALERIC ACID
    • Isohexoic acid
    • 4,4-Dimethylbutanoic acid
    • FEMA No. 3463
    • 3-Methylbutane-1-carboxylic acid
    • NSC 4126
    • 4-methyl-Valeric acid
    • EINECS 211-464-0
    • MFCD00002803
    • BRN 1741912
    • 4G4U8JA28T
    • CHEBI:74903
    • AI3-04161
    • 4-methyl pentanoic acid
    • NSC-4126
    • 4-Methylpentanoic acid-1-13C
    • DTXSID8060951
    • 4-02-00-00944 (Beilstein Handbook Reference)
    • Isohexanoate
    • Isohexoate
    • 4-METHYLPENTANOIC ACID [FCC]
    • 4-METHYLPENTANOIC ACID [FHFI]
    • 4-Methylvalerate
    • 4-methyl-Valerate
    • 4-methyl-pentanoate
    • 4-methyl-n-valerate
    • ISOBUTYLACETATE
    • 4,4-Dimethylbutanoate
    • 4MV
    • UNII-4G4U8JA28T
    • iso-caproic acid
    • 4Methylvaleric acid
    • 4methylpentanoic acid
    • 4-Methylvaleric Acid (Isocaproic Acid)
    • Valeric acid, 4methyl
    • Isocaproic acid, 98%
    • Pentanoic acid, 4methyl
    • 4,4-dimethylbutyric acid
    • bmse000625
    • 4-Methylpentanoic-d12 acid
    • 4-METHYLPENTANOICACID
    • SCHEMBL25603
    • 4-Methylvaleric acid, 99%
    • WLN: QV2Y1&1
    • CHEMBL1230308
    • DTXCID7044342
    • Valeric acid, 4-methyl-(8CI)
    • NSC4126
    • HMS1732H05
    • REA28757
    • LMFA01020076
    • STL168053
    • AKOS000121502
    • CS-W016598
    • DB03993
    • FM35595
    • HY-W015882
    • LS-13180
    • SY001693
    • DB-003511
    • 4-Methylpentanoic acid, >=98%, FCC, FG
    • M0457
    • M0750
    • NS00021311
    • S6278
    • EN300-16604
    • C21399
    • Q19597905
    • Z56347204
    • 211-464-0

  • Applications

    4-Methylpentanoic acid (CAS 646-07-1) is a branched-chain fatty acid used as an intermediate in pharmaceutical synthesis (e.g. valproate-type anticonvulsant analogues), the preparation of fruity and yogurt-like flavor esters, the manufacture of fragrance ingredients for cosmetics, the formulation of lubricant and cutting-oil additives, viscosity adjustment of alkyd resins, a building block for biodegradable polyester monomers, the generation of metal salts that act as olefin co-polymerisation catalysts, a reference standard in GC-MS analysis, insect-pheromone research, and ion-pair agents for protein purification; its ease of esterification, moderate volatility and characteristic odor make it a versatile choice for both laboratory development and industrial production.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 133.43
    methanol 176.84
    isopropanol 128.97
    water 14.25
    ethyl acetate 27.49
    n-propanol 105.61
    acetone 65.68
    n-butanol 81.56
    acetonitrile 21.69
    DMF 142.76
    toluene 8.21
    isobutanol 86.06
    1,4-dioxane 56.42
    methyl acetate 36.57
    THF 160.03
    2-butanone 52.71
    n-pentanol 67.39
    sec-butanol 109.76
    n-hexane 8.56
    ethylene glycol 105.38
    NMP 118.87
    cyclohexane 3.53
    DMSO 115.74
    n-butyl acetate 45.12
    n-octanol 62.16
    chloroform 41.79
    n-propyl acetate 19.99
    acetic acid 74.58
    dichloromethane 23.14
    cyclohexanone 67.19
    propylene glycol 163.89
    isopropyl acetate 25.69
    DMAc 118.88
    2-ethoxyethanol 83.02
    isopentanol 76.15
    n-heptane 6.38
    ethyl formate 31.41
    1,2-dichloroethane 18.88
    n-hexanol 132.97
    2-methoxyethanol 149.34
    isobutyl acetate 19.6
    tetrachloromethane 12.63
    n-pentyl acetate 32.89
    transcutol 125.93
    n-heptanol 69.23
    ethylbenzene 12.09
    MIBK 35.31
    2-propoxyethanol 164.91
    tert-butanol 163.76
    MTBE 55.85
    2-butoxyethanol 96.81
    propionic acid 86.14
    o-xylene 12.76
    formic acid 56.73
    diethyl ether 18.07
    m-xylene 14.1
    p-xylene 15.45
    chlorobenzene 13.63
    dimethyl carbonate 14.33
    n-octane 3.63
    formamide 37.61
    cyclopentanone 112.57
    2-pentanone 39.33
    anisole 29.77
    cyclopentyl methyl ether 45.34
    gamma-butyrolactone 96.11
    1-methoxy-2-propanol 141.47
    pyridine 28.78
    3-pentanone 24.47
    furfural 87.62
    n-dodecane 3.39
    diethylene glycol 143.22
    diisopropyl ether 11.13
    tert-amyl alcohol 134.49
    acetylacetone 46.43
    n-hexadecane 3.6
    acetophenone 31.83
    methyl propionate 30.89
    isopentyl acetate 50.87
    trichloroethylene 42.1
    n-nonanol 50.95
    cyclohexanol 63.67
    benzyl alcohol 39.2
    2-ethylhexanol 62.71
    isooctanol 51.82
    dipropyl ether 25.03
    1,2-dichlorobenzene 18.89
    ethyl lactate 35.72
    propylene carbonate 54.4
    n-methylformamide 66.01
    2-pentanol 64.33
    n-pentane 4.21
    1-propoxy-2-propanol 124.25
    1-methoxy-2-propyl acetate 57.62
    2-(2-methoxypropoxy) propanol 88.94
    mesitylene 11.65
    ε-caprolactone 63.03
    p-cymene 16.21
    epichlorohydrin 71.11
    1,1,1-trichloroethane 27.45
    2-aminoethanol 149.65
    morpholine-4-carbaldehyde 110.97
    sulfolane 142.95
    2,2,4-trimethylpentane 5.45
    2-methyltetrahydrofuran 86.12
    n-hexyl acetate 53.56
    isooctane 4.96
    2-(2-butoxyethoxy)ethanol 103.08
    sec-butyl acetate 18.8
    tert-butyl acetate 40.49
    decalin 5.3
    glycerin 180.33
    diglyme 122.16
    acrylic acid 70.12
    isopropyl myristate 23.46
    n-butyric acid 77.65
    acetyl acetate 19.32
    di(2-ethylhexyl) phthalate 33.97
    ethyl propionate 21.28
    nitromethane 55.02
    1,2-diethoxyethane 29.54
    benzonitrile 29.01
    trioctyl phosphate 28.86
    1-bromopropane 13.9
    gamma-valerolactone 121.99
    n-decanol 39.47
    triethyl phosphate 22.31
    4-methyl-2-pentanol 47.83
    propionitrile 29.41
    vinylene carbonate 44.47
    1,1,2-trichlorotrifluoroethane 98.37
    DMS 29.97
    cumene 14.74
    2-octanol 47.54
    2-hexanone 34.19
    octyl acetate 33.5
    limonene 22.19
    1,2-dimethoxyethane 81.59
    ethyl orthosilicate 21.87
    tributyl phosphate 25.99
    diacetone alcohol 89.65
    N,N-dimethylaniline 30.71
    acrylonitrile 36.28
    aniline 25.24
    1,3-propanediol 132.13
    bromobenzene 10.66
    dibromomethane 18.61
    1,1,2,2-tetrachloroethane 48.07
    2-methyl-cyclohexyl acetate 37.02
    tetrabutyl urea 37.44
    diisobutyl methanol 36.14
    2-phenylethanol 61.44
    styrene 10.57
    dioctyl adipate 32.75
    dimethyl sulfate 31.84
    ethyl butyrate 28.51
    methyl lactate 52.46
    butyl lactate 48.85
    diethyl carbonate 19.61
    propanediol butyl ether 119.19
    triethyl orthoformate 25.03
    p-tert-butyltoluene 17.98
    methyl 4-tert-butylbenzoate 58.41
    morpholine 77.81
    tert-butylamine 82.65
    n-dodecanol 29.6
    dimethoxymethane 53.05
    ethylene carbonate 33.49
    cyrene 71.0
    2-ethoxyethyl acetate 34.86
    2-ethylhexyl acetate 35.57
    1,2,4-trichlorobenzene 25.94
    4-methylpyridine 34.24
    dibutyl ether 20.5
    2,6-dimethyl-4-heptanol 36.14
    DEF 43.78
    dimethyl isosorbide 109.67
    tetrachloroethylene 33.25
    eugenol 73.14
    triacetin 39.37
    span 80 92.23
    1,4-butanediol 71.71
    1,1-dichloroethane 26.91
    2-methyl-1-pentanol 62.23
    methyl formate 45.09
    2-methyl-1-butanol 74.47
    n-decane 5.06
    butyronitrile 32.66
    3,7-dimethyl-1-octanol 54.88
    1-chlorooctane 19.28
    1-chlorotetradecane 8.93
    n-nonane 4.91
    undecane 4.05
    tert-butylcyclohexane 7.83
    cyclooctane 2.09
    cyclopentanol 107.95
    tetrahydropyran 43.35
    tert-amyl methyl ether 43.74
    2,5,8-trioxanonane 99.31
    1-hexene 21.73
    2-isopropoxyethanol 62.84
    2,2,2-trifluoroethanol 34.6
    methyl butyrate 30.51

    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
Carob bean powder 2a raw 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.02%
Carob bean powder 2b roasted 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.02%