5-Methylhexanal

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  • Identifiers

    CAS number
    1860-39-5

    Molecular formula
    C7H14O

    SMILES
    CC(C)CCCC=O

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 85.29%
    Fruity 66.48%
    Sweet 63.54%
    Fatty 61.62%
    Fresh 60.69%
    Aldehydic 55.76%
    Herbal 43.76%
    Cheesy 42.07%
    Pungent 38.55%
    Citrus 38.02%

     

    Flavor
    Green 69.61%
    Fatty 56.19%
    Aldehydic 51.63%
    Fresh 46.21%
    Fruity 44.69%
    Fat 37.3%
    Ethereal 36.1%
    Citrus 34.73%
    Waxy 34.51%
    Herbal 33.75%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    7.96 (neutral)

    Molecular weight
    114.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    146°C

    Flash point

    • 40.72 ˚C est.

  • Synonyms

    • 5-Methylhexanal
    • 1860-39-5
    • 5-METHYLHEXAN-1-AL
    • 5-Methylhexanal-d7
    • Hexanal, 5-methyl-
    • 5-Methylhexanal #
    • MFCD16824606
    • SCHEMBL231303
    • DTXSID20171827
    • AKOS011895034
    • SY276844
    • DB-359094
    • CS-0245905
    • NS00121578
    • EN300-313215

  • Applications

    5‑Methylhexanal (CAS 1860‑39‑5) is a branched aliphatic aldehyde used mainly as: (1) a fragrance/flavor ingredient at trace levels to impart or fine‑tune fresh green, fruity and fatty‑herbaceous nuances in fine fragrances, personal‑care products and household cleaners; (2) a versatile synthetic intermediate whose reactive carbonyl enables acetal/hemiacetal formation, oxime/Schiff‑base derivatization, aldol chemistry, and hydrogenation to the corresponding alcohol (5‑methylhexanol) for producing solvents, surfactants, plasticizer precursors and lubricant additives; (3) a precursor for controlled oxidation to acids/esters that serve as building blocks in pharmaceuticals, agrochemicals and specialty materials; (4) a standard/internal standard for aroma analysis and monitoring lipid oxidation in food, flavor and environmental samples; it is also used to generate imine ligands for homogeneous catalysis and metal‑capture materials; while not a consumer end product, its strong odor and high reactivity make it valuable for formulation R&D, sensory testing and as a fine‑chemicals building block.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1056.77
    methanol 737.64
    isopropanol 917.42
    water 0.43
    ethyl acetate 845.57
    n-propanol 832.92
    acetone 1165.1
    n-butanol 945.4
    acetonitrile 560.95
    DMF 631.07
    toluene 174.64
    isobutanol 635.42
    1,4-dioxane 894.49
    methyl acetate 621.03
    THF 2101.55
    2-butanone 881.06
    n-pentanol 481.4
    sec-butanol 685.54
    n-hexane 191.26
    ethylene glycol 141.85
    NMP 860.63
    cyclohexane 204.07
    DMSO 904.7
    n-butyl acetate 1149.49
    n-octanol 295.66
    chloroform 1471.41
    n-propyl acetate 501.24
    acetic acid 847.86
    dichloromethane 1365.36
    cyclohexanone 1380.73
    propylene glycol 276.35
    isopropyl acetate 506.73
    DMAc 366.44
    2-ethoxyethanol 454.44
    isopentanol 769.16
    n-heptane 169.23
    ethyl formate 473.17
    1,2-dichloroethane 822.97
    n-hexanol 976.61
    2-methoxyethanol 868.89
    isobutyl acetate 333.33
    tetrachloromethane 283.45
    n-pentyl acetate 410.89
    transcutol 2110.01
    n-heptanol 297.46
    ethylbenzene 130.72
    MIBK 471.18
    2-propoxyethanol 1073.16
    tert-butanol 977.63
    MTBE 693.59
    2-butoxyethanol 463.3
    propionic acid 683.93
    o-xylene 142.45
    formic acid 165.35
    diethyl ether 717.69
    m-xylene 168.17
    p-xylene 171.25
    chlorobenzene 368.78
    dimethyl carbonate 132.28
    n-octane 46.75
    formamide 197.62
    cyclopentanone 1591.96
    2-pentanone 849.77
    anisole 276.92
    cyclopentyl methyl ether 857.35
    gamma-butyrolactone 1550.11
    1-methoxy-2-propanol 755.3
    pyridine 653.23
    3-pentanone 481.44
    furfural 967.61
    n-dodecane 30.79
    diethylene glycol 562.13
    diisopropyl ether 237.81
    tert-amyl alcohol 703.37
    acetylacetone 744.55
    n-hexadecane 34.65
    acetophenone 263.61
    methyl propionate 501.71
    isopentyl acetate 893.55
    trichloroethylene 1598.76
    n-nonanol 241.21
    cyclohexanol 771.99
    benzyl alcohol 220.62
    2-ethylhexanol 545.99
    isooctanol 231.73
    dipropyl ether 686.41
    1,2-dichlorobenzene 370.11
    ethyl lactate 195.0
    propylene carbonate 838.71
    n-methylformamide 400.42
    2-pentanol 606.06
    n-pentane 140.52
    1-propoxy-2-propanol 993.01
    1-methoxy-2-propyl acetate 774.27
    2-(2-methoxypropoxy) propanol 435.08
    mesitylene 121.87
    ε-caprolactone 1009.97
    p-cymene 172.84
    epichlorohydrin 1342.8
    1,1,1-trichloroethane 905.46
    2-aminoethanol 340.97
    morpholine-4-carbaldehyde 711.57
    sulfolane 1699.01
    2,2,4-trimethylpentane 66.2
    2-methyltetrahydrofuran 1601.52
    n-hexyl acetate 615.16
    isooctane 62.49
    2-(2-butoxyethoxy)ethanol 637.09
    sec-butyl acetate 352.24
    tert-butyl acetate 599.66
    decalin 86.73
    glycerin 308.48
    diglyme 986.93
    acrylic acid 463.5
    isopropyl myristate 236.26
    n-butyric acid 1195.7
    acetyl acetate 419.18
    di(2-ethylhexyl) phthalate 196.19
    ethyl propionate 403.7
    nitromethane 969.18
    1,2-diethoxyethane 775.12
    benzonitrile 378.96
    trioctyl phosphate 166.97
    1-bromopropane 637.65
    gamma-valerolactone 1527.19
    n-decanol 178.01
    triethyl phosphate 194.8
    4-methyl-2-pentanol 340.63
    propionitrile 510.23
    vinylene carbonate 596.23
    1,1,2-trichlorotrifluoroethane 795.56
    DMS 334.98
    cumene 107.83
    2-octanol 207.53
    2-hexanone 565.4
    octyl acetate 285.19
    limonene 338.63
    1,2-dimethoxyethane 716.88
    ethyl orthosilicate 201.51
    tributyl phosphate 232.23
    diacetone alcohol 654.62
    N,N-dimethylaniline 162.38
    acrylonitrile 509.04
    aniline 288.42
    1,3-propanediol 577.22
    bromobenzene 374.43
    dibromomethane 999.19
    1,1,2,2-tetrachloroethane 1142.96
    2-methyl-cyclohexyl acetate 439.11
    tetrabutyl urea 251.97
    diisobutyl methanol 305.19
    2-phenylethanol 365.48
    styrene 154.54
    dioctyl adipate 322.52
    dimethyl sulfate 217.96
    ethyl butyrate 635.29
    methyl lactate 238.08
    butyl lactate 360.64
    diethyl carbonate 342.58
    propanediol butyl ether 463.03
    triethyl orthoformate 379.5
    p-tert-butyltoluene 172.93
    methyl 4-tert-butylbenzoate 305.69
    morpholine 1173.65
    tert-butylamine 629.97
    n-dodecanol 134.52
    dimethoxymethane 406.2
    ethylene carbonate 516.55
    cyrene 311.95
    2-ethoxyethyl acetate 500.36
    2-ethylhexyl acetate 668.03
    1,2,4-trichlorobenzene 413.53
    4-methylpyridine 573.93
    dibutyl ether 449.17
    2,6-dimethyl-4-heptanol 305.19
    DEF 590.83
    dimethyl isosorbide 781.63
    tetrachloroethylene 760.66
    eugenol 312.98
    triacetin 454.57
    span 80 483.57
    1,4-butanediol 188.36
    1,1-dichloroethane 971.24
    2-methyl-1-pentanol 407.22
    methyl formate 301.41
    2-methyl-1-butanol 628.95
    n-decane 54.32
    butyronitrile 743.36
    3,7-dimethyl-1-octanol 325.79
    1-chlorooctane 213.55
    1-chlorotetradecane 81.2
    n-nonane 59.05
    undecane 39.34
    tert-butylcyclohexane 89.43
    cyclooctane 61.76
    cyclopentanol 931.15
    tetrahydropyran 1400.57
    tert-amyl methyl ether 448.76
    2,5,8-trioxanonane 623.24
    1-hexene 496.57
    2-isopropoxyethanol 359.72
    2,2,2-trifluoroethanol 214.54
    methyl butyrate 561.46

    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
Santolina chamaecyparisus (France) 2 84961-58-0 Santolina chamaecyparisus L., fam. Asteraceae (Compositae) 0.01%