6-Methylheptanal

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  • Identifiers

    CAS number
    63885-09-6

    Molecular formula
    C8H16O

    SMILES
    CC(C)CCCCC=O

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Green 84.75%
    Sweet 72.2%
    Fresh 65.43%
    Aldehydic 61.65%
    Fatty 60.25%
    Citrus 59.19%
    Floral 49.26%
    Fruity 48.73%
    Orange 43.48%
    Waxy 40.92%

    Scent© AI

  • Properties

    XLogP3-AA
    2.6

    Molecular weight
    128.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    167°C

    Flash point est.
    53.21 ˚C

    Solubility expt.

    • Practically insoluble to insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 6-Methylheptanal
    • 63885-09-6
    • Isooctan-1-al
    • 6-Methyl heptanal
    • Isocaprylic aldehyde
    • Isooctanal
    • Heptanal, 6-methyl-
    • 52738-99-5
    • FEMA No. 4498
    • F9U11Z3D65
    • isooctane-ether
    • UNII-F9U11Z3D65
    • EINECS 258-146-8
    • starbld0003709
    • SCHEMBL1409410
    • DTXSID9068798
    • AKOS013847436
    • DB-129524
    • DB-254970
    • NS00022296
    • G58746
    • EN300-1870089
    • Q27277861
    • Heptanal, 6-methyl-; 6-Methylheptanal; Isocaprylic aldehyde

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3105.38
    methanol 3652.1
    isopropanol 2297.3
    water 0.62
    ethyl acetate 1740.84
    n-propanol 2523.92
    acetone 3442.89
    n-butanol 2482.48
    acetonitrile 1408.27
    DMF 1939.92
    toluene 671.54
    isobutanol 1808.03
    1,4-dioxane 1699.43
    methyl acetate 1310.19
    THF 3979.53
    2-butanone 2505.48
    n-pentanol 1350.71
    sec-butanol 1877.28
    n-hexane 750.65
    ethylene glycol 414.38
    NMP 2013.62
    cyclohexane 575.3
    DMSO 3499.79
    n-butyl acetate 2371.37
    n-octanol 611.61
    chloroform 3254.22
    n-propyl acetate 1511.24
    acetic acid 1745.59
    dichloromethane 2958.23
    cyclohexanone 3359.76
    propylene glycol 786.6
    isopropyl acetate 1056.58
    DMAc 901.88
    2-ethoxyethanol 1284.48
    isopentanol 2006.63
    n-heptane 302.12
    ethyl formate 1113.51
    1,2-dichloroethane 2168.49
    n-hexanol 1952.03
    2-methoxyethanol 2304.22
    isobutyl acetate 843.87
    tetrachloromethane 906.01
    n-pentyl acetate 894.24
    transcutol 4778.73
    n-heptanol 603.02
    ethylbenzene 453.16
    MIBK 1129.46
    2-propoxyethanol 2303.24
    tert-butanol 2537.69
    MTBE 1774.5
    2-butoxyethanol 1015.66
    propionic acid 1680.08
    o-xylene 434.64
    formic acid 524.65
    diethyl ether 1772.89
    m-xylene 520.32
    p-xylene 557.32
    chlorobenzene 1112.49
    dimethyl carbonate 310.35
    n-octane 91.57
    formamide 686.68
    cyclopentanone 3864.96
    2-pentanone 2319.79
    anisole 781.5
    cyclopentyl methyl ether 2235.77
    gamma-butyrolactone 3326.0
    1-methoxy-2-propanol 1840.6
    pyridine 1824.94
    3-pentanone 1359.61
    furfural 2397.09
    n-dodecane 42.93
    diethylene glycol 1150.98
    diisopropyl ether 543.77
    tert-amyl alcohol 1956.19
    acetylacetone 1513.55
    n-hexadecane 51.2
    acetophenone 716.74
    methyl propionate 1228.37
    isopentyl acetate 1825.78
    trichloroethylene 4003.03
    n-nonanol 496.49
    cyclohexanol 2105.96
    benzyl alcohol 700.32
    2-ethylhexanol 1194.91
    isooctanol 507.95
    dipropyl ether 1345.48
    1,2-dichlorobenzene 1039.87
    ethyl lactate 483.76
    propylene carbonate 1570.22
    n-methylformamide 1497.72
    2-pentanol 1539.02
    n-pentane 403.1
    1-propoxy-2-propanol 2031.86
    1-methoxy-2-propyl acetate 1374.31
    2-(2-methoxypropoxy) propanol 779.08
    mesitylene 362.47
    ε-caprolactone 2415.81
    p-cymene 372.86
    epichlorohydrin 3019.32
    1,1,1-trichloroethane 2323.27
    2-aminoethanol 1130.24
    morpholine-4-carbaldehyde 1676.7
    sulfolane 4003.93
    2,2,4-trimethylpentane 167.32
    2-methyltetrahydrofuran 3518.43
    n-hexyl acetate 1227.57
    isooctane 139.28
    2-(2-butoxyethoxy)ethanol 1212.94
    sec-butyl acetate 882.72
    tert-butyl acetate 1244.56
    decalin 245.54
    glycerin 763.0
    diglyme 2004.38
    acrylic acid 1190.51
    isopropyl myristate 363.77
    n-butyric acid 2783.45
    acetyl acetate 717.7
    di(2-ethylhexyl) phthalate 330.08
    ethyl propionate 1128.37
    nitromethane 2199.07
    1,2-diethoxyethane 1654.88
    benzonitrile 1021.79
    trioctyl phosphate 272.27
    1-bromopropane 1587.83
    gamma-valerolactone 3343.62
    n-decanol 348.75
    triethyl phosphate 385.28
    4-methyl-2-pentanol 722.65
    propionitrile 1462.96
    vinylene carbonate 1232.71
    1,1,2-trichlorotrifluoroethane 2090.71
    DMS 628.23
    cumene 322.95
    2-octanol 448.32
    2-hexanone 1811.53
    octyl acetate 460.78
    limonene 700.3
    1,2-dimethoxyethane 1879.0
    ethyl orthosilicate 428.13
    tributyl phosphate 406.15
    diacetone alcohol 1526.85
    N,N-dimethylaniline 465.43
    acrylonitrile 1526.82
    aniline 1073.71
    1,3-propanediol 1529.98
    bromobenzene 1103.78
    dibromomethane 2343.34
    1,1,2,2-tetrachloroethane 3009.36
    2-methyl-cyclohexyl acetate 819.52
    tetrabutyl urea 443.28
    diisobutyl methanol 628.07
    2-phenylethanol 862.1
    styrene 573.97
    dioctyl adipate 532.86
    dimethyl sulfate 521.68
    ethyl butyrate 1343.75
    methyl lactate 558.54
    butyl lactate 779.18
    diethyl carbonate 612.76
    propanediol butyl ether 1004.41
    triethyl orthoformate 770.77
    p-tert-butyltoluene 352.88
    methyl 4-tert-butylbenzoate 598.07
    morpholine 2572.45
    tert-butylamine 1724.01
    n-dodecanol 244.62
    dimethoxymethane 1088.27
    ethylene carbonate 1043.9
    cyrene 582.12
    2-ethoxyethyl acetate 1002.09
    2-ethylhexyl acetate 1401.25
    1,2,4-trichlorobenzene 1130.85
    4-methylpyridine 1796.33
    dibutyl ether 988.66
    2,6-dimethyl-4-heptanol 628.07
    DEF 1573.96
    dimethyl isosorbide 1251.48
    tetrachloroethylene 2214.71
    eugenol 601.68
    triacetin 790.77
    span 80 831.67
    1,4-butanediol 528.76
    1,1-dichloroethane 2375.38
    2-methyl-1-pentanol 1198.62
    methyl formate 882.39
    2-methyl-1-butanol 1808.3
    n-decane 95.2
    butyronitrile 1916.33
    3,7-dimethyl-1-octanol 737.36
    1-chlorooctane 434.92
    1-chlorotetradecane 122.0
    n-nonane 109.59
    undecane 61.27
    tert-butylcyclohexane 262.89
    cyclooctane 174.72
    cyclopentanol 2262.25
    tetrahydropyran 3017.22
    tert-amyl methyl ether 1177.46
    2,5,8-trioxanonane 1115.93
    1-hexene 1642.03
    2-isopropoxyethanol 935.49
    2,2,2-trifluoroethanol 467.38
    methyl butyrate 1652.23

    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