Isocaproaldehyde

Overview IFRA Request a quote

  • Identifiers

    CAS number
    1119-16-0

    Molecular formula
    C6H12O

    SMILES
    CC(C)CCC=O

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 81.67%
    Green 71.18%
    Cheesy 60.8%
    Pungent 55.46%
    Fatty 55.02%
    Fresh 49.97%
    Ethereal 49.35%
    Cocoa 46.29%
    Herbal 45.07%
    Aldehydic 43.86%

     

    Flavor
    Green 61.76%
    Fruity 50.95%
    Ethereal 47.61%
    Fatty 46.07%
    Aldehydic 39.47%
    Pungent 34.61%
    Fresh 32.96%
    Malt 32.23%
    Earthy 29.79%
    Vegetable 28.89%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.3

    pKa est.
    7.6 (neutral)

    Molecular weight
    100.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    124°C

    Flash point

    • 23.42 ˚C est.

  • Synonyms

    • 4-methylpentanal
    • 4-Methylvaleraldehyde
    • 1119-16-0
    • isocaproaldehyde
    • Pentanal, 4-methyl-
    • isohexanal
    • 4-Methyl valeraldehyde
    • Valeraldehyde, 4-methyl-
    • 4-Methyl-1-pentanal
    • 4-Methylpentan-1-one
    • EINECS 214-273-0
    • T0AO9E93RH
    • BRN 0506059
    • AI3-30050
    • MFCD00871507
    • DTXSID8061509
    • CHEBI:17998
    • .GAMMA.-METHYLVALERALDEHYDE
    • 3-01-00-02836 (Beilstein Handbook Reference)
    • 4-Methylpentanal (up to 75% hydrated form)
    • isohexana
    • 4-methyl-pentanal
    • 4-methyl-Valeraldehyde
    • gamma-methylvaleraldehyde
    • UNII-T0AO9E93RH
    • SCHEMBL107778
    • DTXCID6033245
    • isocaproaldehyde: 4-methyl-Pentanal
    • AKOS011896097
    • BS-12750
    • SY224895
    • HY-148614
    • CS-0645781
    • NS00021523
    • C02373
    • EN300-105963
    • Q17517938
    • 214-273-0

  • Applications

    Isocaproaldehyde is primarily used as a fragrance intermediate and odorant in perfumery, functioning as a scent component or a building block for aroma esters and related compounds. It may also serve as a precursor in the synthesis of flavors and cosmetic ingredients, supporting formulations in cosmetics and personal care. In industrial manufacturing, it can be employed as an intermediate in organic synthesis for aroma-related chemicals and specialty fragrances. It may also appear in household products as a fragrance component, helping impart specific notes in cleaners and detergents, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 257.94
    methanol 331.49
    isopropanol 191.87
    water 1.2
    ethyl acetate 115.56
    n-propanol 196.58
    acetone 136.4
    n-butanol 188.66
    acetonitrile 94.07
    DMF 162.07
    toluene 48.61
    isobutanol 129.88
    1,4-dioxane 188.9
    methyl acetate 114.19
    THF 269.38
    2-butanone 123.44
    n-pentanol 108.48
    sec-butanol 146.97
    n-hexane 38.34
    ethylene glycol 90.94
    NMP 165.14
    cyclohexane 37.52
    DMSO 146.8
    n-butyl acetate 193.64
    n-octanol 94.45
    chloroform 359.17
    n-propyl acetate 77.53
    acetic acid 198.13
    dichloromethane 217.96
    cyclohexanone 188.87
    propylene glycol 129.47
    isopropyl acetate 74.28
    DMAc 111.63
    2-ethoxyethanol 129.67
    isopentanol 145.74
    n-heptane 39.22
    ethyl formate 83.67
    1,2-dichloroethane 128.93
    n-hexanol 274.77
    2-methoxyethanol 253.16
    isobutyl acetate 58.71
    tetrachloromethane 76.1
    n-pentyl acetate 80.99
    transcutol 506.06
    n-heptanol 97.03
    ethylbenzene 37.19
    MIBK 66.02
    2-propoxyethanol 306.47
    tert-butanol 214.75
    MTBE 111.71
    2-butoxyethanol 151.67
    propionic acid 173.59
    o-xylene 43.29
    formic acid 82.3
    diethyl ether 99.02
    m-xylene 47.17
    p-xylene 47.47
    chlorobenzene 86.65
    dimethyl carbonate 28.5
    n-octane 12.75
    formamide 61.4
    cyclopentanone 202.91
    2-pentanone 102.37
    anisole 76.05
    cyclopentyl methyl ether 117.81
    gamma-butyrolactone 212.84
    1-methoxy-2-propanol 197.59
    pyridine 143.85
    3-pentanone 66.79
    furfural 212.33
    n-dodecane 9.43
    diethylene glycol 216.89
    diisopropyl ether 35.2
    tert-amyl alcohol 155.2
    acetylacetone 101.33
    n-hexadecane 10.2
    acetophenone 73.32
    methyl propionate 83.57
    isopentyl acetate 161.1
    trichloroethylene 266.41
    n-nonanol 79.0
    cyclohexanol 141.69
    benzyl alcohol 72.57
    2-ethylhexanol 146.26
    isooctanol 74.47
    dipropyl ether 113.66
    1,2-dichlorobenzene 88.61
    ethyl lactate 60.18
    propylene carbonate 138.58
    n-methylformamide 102.2
    2-pentanol 117.61
    n-pentane 27.16
    1-propoxy-2-propanol 251.18
    1-methoxy-2-propyl acetate 151.03
    2-(2-methoxypropoxy) propanol 148.73
    mesitylene 34.42
    ε-caprolactone 169.29
    p-cymene 50.14
    epichlorohydrin 191.09
    1,1,1-trichloroethane 152.06
    2-aminoethanol 156.78
    morpholine-4-carbaldehyde 192.82
    sulfolane 229.31
    2,2,4-trimethylpentane 15.67
    2-methyltetrahydrofuran 190.9
    n-hexyl acetate 123.56
    isooctane 14.02
    2-(2-butoxyethoxy)ethanol 198.12
    sec-butyl acetate 58.64
    tert-butyl acetate 86.65
    decalin 21.19
    glycerin 148.39
    diglyme 270.53
    acrylic acid 142.43
    isopropyl myristate 53.56
    n-butyric acid 218.67
    acetyl acetate 71.99
    di(2-ethylhexyl) phthalate 60.15
    ethyl propionate 66.86
    nitromethane 161.8
    1,2-diethoxyethane 144.76
    benzonitrile 101.26
    trioctyl phosphate 45.93
    1-bromopropane 103.42
    gamma-valerolactone 252.77
    n-decanol 58.3
    triethyl phosphate 53.29
    4-methyl-2-pentanol 73.08
    propionitrile 112.19
    vinylene carbonate 127.26
    1,1,2-trichlorotrifluoroethane 211.01
    DMS 80.23
    cumene 35.12
    2-octanol 62.59
    2-hexanone 86.69
    octyl acetate 65.91
    limonene 77.15
    1,2-dimethoxyethane 160.43
    ethyl orthosilicate 54.82
    tributyl phosphate 55.57
    diacetone alcohol 128.18
    N,N-dimethylaniline 53.62
    acrylonitrile 123.68
    aniline 80.18
    1,3-propanediol 195.45
    bromobenzene 79.61
    dibromomethane 173.37
    1,1,2,2-tetrachloroethane 228.93
    2-methyl-cyclohexyl acetate 99.42
    tetrabutyl urea 65.63
    diisobutyl methanol 79.33
    2-phenylethanol 120.32
    styrene 42.68
    dioctyl adipate 77.14
    dimethyl sulfate 46.09
    ethyl butyrate 109.86
    methyl lactate 72.13
    butyl lactate 96.89
    diethyl carbonate 75.35
    propanediol butyl ether 158.27
    triethyl orthoformate 84.32
    p-tert-butyltoluene 51.32
    methyl 4-tert-butylbenzoate 91.44
    morpholine 227.76
    tert-butylamine 143.26
    n-dodecanol 45.67
    dimethoxymethane 87.49
    ethylene carbonate 98.32
    cyrene 94.4
    2-ethoxyethyl acetate 107.09
    2-ethylhexyl acetate 124.22
    1,2,4-trichlorobenzene 106.61
    4-methylpyridine 122.8
    dibutyl ether 80.3
    2,6-dimethyl-4-heptanol 79.33
    DEF 98.17
    dimethyl isosorbide 207.8
    tetrachloroethylene 173.82
    eugenol 105.87
    triacetin 106.82
    span 80 157.24
    1,4-butanediol 73.7
    1,1-dichloroethane 164.3
    2-methyl-1-pentanol 93.07
    methyl formate 70.85
    2-methyl-1-butanol 123.41
    n-decane 15.43
    butyronitrile 125.18
    3,7-dimethyl-1-octanol 101.78
    1-chlorooctane 51.98
    1-chlorotetradecane 22.16
    n-nonane 15.52
    undecane 11.62
    tert-butylcyclohexane 24.02
    cyclooctane 13.92
    cyclopentanol 157.44
    tetrahydropyran 193.96
    tert-amyl methyl ether 84.18
    2,5,8-trioxanonane 200.47
    1-hexene 86.48
    2-isopropoxyethanol 102.17
    2,2,2-trifluoroethanol 62.61
    methyl butyrate 91.6

    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