3-Methylhexanal

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  • Identifiers

    CAS number
    19269-28-4

    Molecular formula
    C7H14O

    SMILES
    CCCC(C)CC=O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Green 91.14%
    Fruity 79.06%
    Fatty 64.9%
    Sweet 63.16%
    Fresh 61.11%
    Aldehydic 53.96%
    Vegetable 43.92%
    Cheesy 42.49%
    Grassy 39.37%
    Herbal 38.06%

    Scent© AI

  • Properties

    XLogP3-AA
    2.1

    Molecular weight
    114.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    144°C

    Flash point est.
    41.39 ˚C

    Solubility expt.

    • Very slightly soluble in water; soluble in pentane and diethyl ether
    • Soluble (in ethanol)

  • Synonyms

    • 3-Methylhexanal
    • Hexanal, 3-methyl-
    • 19269-28-4
    • UNII-XUF7U8UTGI
    • XUF7U8UTGI
    • 3-METHYLHEXANAL [FHFI]
    • FEMA NO. 4261
    • 3-methyl-hexanal
    • DTXSID30864879
    • (+/-)-3-METHYLHEXANAL
    • 3-methyl hexanal
    • SCHEMBL231950
    • CHEBI:88822
    • GTPL12471
    • DTXCID30813347
    • 3-Methylhexanal, analytical standard
    • AKOS013286411
    • NS00127331
    • EN300-179331
    • Q27160799
    • 606-279-0

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3626.89
    methanol 2946.83
    isopropanol 2805.86
    water 0.77
    ethyl acetate 2815.71
    n-propanol 2727.32
    acetone 4067.47
    n-butanol 2713.07
    acetonitrile 2163.95
    DMF 1983.03
    toluene 475.56
    isobutanol 2026.85
    1,4-dioxane 3065.8
    methyl acetate 1910.16
    THF 5790.0
    2-butanone 2719.34
    n-pentanol 1299.65
    sec-butanol 2036.12
    n-hexane 423.08
    ethylene glycol 403.67
    NMP 2368.6
    cyclohexane 631.96
    DMSO 2906.23
    n-butyl acetate 2939.28
    n-octanol 610.11
    chloroform 3873.48
    n-propyl acetate 1289.49
    acetic acid 2646.57
    dichloromethane 3908.59
    cyclohexanone 4158.3
    propylene glycol 658.95
    isopropyl acetate 1422.24
    DMAc 834.44
    2-ethoxyethanol 1199.01
    isopentanol 2084.11
    n-heptane 385.89
    ethyl formate 1456.76
    1,2-dichloroethane 2604.26
    n-hexanol 2482.55
    2-methoxyethanol 2591.74
    isobutyl acetate 756.92
    tetrachloromethane 757.28
    n-pentyl acetate 934.05
    transcutol 4711.45
    n-heptanol 639.97
    ethylbenzene 284.24
    MIBK 1177.22
    2-propoxyethanol 2713.0
    tert-butanol 2682.15
    MTBE 1985.96
    2-butoxyethanol 964.52
    propionic acid 1941.78
    o-xylene 322.25
    formic acid 557.34
    diethyl ether 2337.71
    m-xylene 396.22
    p-xylene 364.62
    chlorobenzene 1062.2
    dimethyl carbonate 338.61
    n-octane 93.79
    formamide 711.76
    cyclopentanone 4422.74
    2-pentanone 2467.78
    anisole 595.43
    cyclopentyl methyl ether 2455.41
    gamma-butyrolactone 4351.04
    1-methoxy-2-propanol 1940.63
    pyridine 2001.61
    3-pentanone 1331.54
    furfural 2328.54
    n-dodecane 57.12
    diethylene glycol 1412.84
    diisopropyl ether 635.76
    tert-amyl alcohol 1806.52
    acetylacetone 1974.7
    n-hexadecane 65.76
    acetophenone 521.2
    methyl propionate 1507.59
    isopentyl acetate 2050.86
    trichloroethylene 4442.88
    n-nonanol 490.88
    cyclohexanol 2289.61
    benzyl alcohol 495.25
    2-ethylhexanol 1298.98
    isooctanol 462.3
    dipropyl ether 1622.05
    1,2-dichlorobenzene 933.77
    ethyl lactate 377.59
    propylene carbonate 2036.74
    n-methylformamide 1476.76
    2-pentanol 1678.58
    n-pentane 361.97
    1-propoxy-2-propanol 2235.72
    1-methoxy-2-propyl acetate 1805.23
    2-(2-methoxypropoxy) propanol 784.26
    mesitylene 269.81
    ε-caprolactone 2812.34
    p-cymene 325.93
    epichlorohydrin 3819.93
    1,1,1-trichloroethane 2682.15
    2-aminoethanol 981.01
    morpholine-4-carbaldehyde 1827.34
    sulfolane 4118.44
    2,2,4-trimethylpentane 134.23
    2-methyltetrahydrofuran 4858.34
    n-hexyl acetate 1362.75
    isooctane 129.0
    2-(2-butoxyethoxy)ethanol 1232.31
    sec-butyl acetate 800.91
    tert-butyl acetate 1490.84
    decalin 188.37
    glycerin 668.21
    diglyme 2113.76
    acrylic acid 1262.02
    isopropyl myristate 444.72
    n-butyric acid 3512.91
    acetyl acetate 1141.67
    di(2-ethylhexyl) phthalate 342.26
    ethyl propionate 981.87
    nitromethane 3167.69
    1,2-diethoxyethane 1871.35
    benzonitrile 945.16
    trioctyl phosphate 293.91
    1-bromopropane 1868.73
    gamma-valerolactone 4233.5
    n-decanol 349.01
    triethyl phosphate 351.39
    4-methyl-2-pentanol 785.48
    propionitrile 1734.67
    vinylene carbonate 1479.99
    1,1,2-trichlorotrifluoroethane 1793.37
    DMS 688.92
    cumene 205.57
    2-octanol 442.9
    2-hexanone 1419.14
    octyl acetate 549.73
    limonene 731.17
    1,2-dimethoxyethane 1977.91
    ethyl orthosilicate 367.19
    tributyl phosphate 397.32
    diacetone alcohol 1535.2
    N,N-dimethylaniline 309.63
    acrylonitrile 1723.82
    aniline 828.19
    1,3-propanediol 1652.27
    bromobenzene 1041.74
    dibromomethane 2732.99
    1,1,2,2-tetrachloroethane 2930.14
    2-methyl-cyclohexyl acetate 820.27
    tetrabutyl urea 449.85
    diisobutyl methanol 626.29
    2-phenylethanol 829.85
    styrene 352.12
    dioctyl adipate 579.83
    dimethyl sulfate 505.39
    ethyl butyrate 1432.77
    methyl lactate 522.54
    butyl lactate 688.92
    diethyl carbonate 689.28
    propanediol butyl ether 913.19
    triethyl orthoformate 767.87
    p-tert-butyltoluene 311.73
    methyl 4-tert-butylbenzoate 530.07
    morpholine 4026.78
    tert-butylamine 1706.41
    n-dodecanol 254.4
    dimethoxymethane 1277.15
    ethylene carbonate 1362.18
    cyrene 527.86
    2-ethoxyethyl acetate 1111.71
    2-ethylhexyl acetate 1490.52
    1,2,4-trichlorobenzene 989.81
    4-methylpyridine 1737.14
    dibutyl ether 1018.12
    2,6-dimethyl-4-heptanol 626.29
    DEF 1706.47
    dimethyl isosorbide 1419.92
    tetrachloroethylene 2037.12
    eugenol 557.37
    triacetin 789.41
    span 80 868.69
    1,4-butanediol 484.43
    1,1-dichloroethane 2995.28
    2-methyl-1-pentanol 1051.44
    methyl formate 1037.71
    2-methyl-1-butanol 1783.76
    n-decane 104.92
    butyronitrile 2377.51
    3,7-dimethyl-1-octanol 653.65
    1-chlorooctane 445.29
    1-chlorotetradecane 155.36
    n-nonane 115.89
    undecane 74.37
    tert-butylcyclohexane 180.58
    cyclooctane 157.46
    cyclopentanol 2653.86
    tetrahydropyran 4597.83
    tert-amyl methyl ether 1165.82
    2,5,8-trioxanonane 1170.73
    1-hexene 1174.94
    2-isopropoxyethanol 858.96
    2,2,2-trifluoroethanol 573.14
    methyl butyrate 1402.67

    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