2,3,7-Trimethyloct-6-enal

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  • Identifiers

    CAS number
    22418-67-3

    Molecular formula
    C11H20O

    SMILES
    CC(CCC=C(C)C)C(C)C=O

  • Odor profile

    Floral 74.51%
    Citrus 73.93%
    Green 64.8%
    Aldehydic 64.77%
    Fresh 63.09%
    Waxy 50.53%
    Lemon 48.57%
    Sweet 48.23%
    Rose 47.68%
    Lily 46.45%

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  • Properties

    XLogP3-AA
    3.5

    Molecular weight
    168.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    211°C

    Flash point est.
    85.56 ˚C

  • Synonyms

    • 2,3,7-TRIMETHYLOCT-6-ENAL
    • 22418-67-3
    • 6-Octenal, 2,3,7-trimethyl-
    • SCHEMBL233123
    • DTXSID60564875
    • EN300-220308

  • Applications

    2,3,7-Trimethyloct-6-enal (CAS 22418-67-3) is a branched, unsaturated aldehyde with a citrus–herbal odor reminiscent of citronellal, used in the fragrance industry to deliver fresh, green, slightly woody top notes to fine fragrances, soaps, detergents, and personal-care products; at very low dosages it can also serve as a flavor ingredient in foods, beverages, and confectionery to boost freshness; in organic synthesis its C=C bond and aldehyde group make it a versatile intermediate for imine/Schiff-base formation, aldol chemistry, selective reductions, hydroformylation, and citronellal-like cyclizations (as a model substrate in asymmetric catalysis) to access terpenoid derivatives, secondary alcohols, lactams/lactones, and novel aroma materials; additionally, it may be used as an analytical reference standard or sensory marker in flavor–fragrance research, and as a building block for specialized pharma/agro intermediates where a highly reactive branched C11 aldehyde is desired.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1416.08
    methanol 1109.71
    isopropanol 1292.57
    water 0.73
    ethyl acetate 1139.19
    n-propanol 1099.37
    acetone 871.27
    n-butanol 1266.19
    acetonitrile 883.98
    DMF 480.34
    toluene 535.56
    isobutanol 808.7
    1,4-dioxane 1978.0
    methyl acetate 772.11
    THF 1731.94
    2-butanone 917.55
    n-pentanol 745.94
    sec-butanol 1061.96
    n-hexane 405.55
    ethylene glycol 89.88
    NMP 412.62
    cyclohexane 524.47
    DMSO 365.54
    n-butyl acetate 1111.47
    n-octanol 335.94
    chloroform 2155.79
    n-propyl acetate 668.05
    acetic acid 644.37
    dichloromethane 1361.85
    cyclohexanone 1125.39
    propylene glycol 203.87
    isopropyl acetate 693.64
    DMAc 429.97
    2-ethoxyethanol 645.92
    isopentanol 1093.85
    n-heptane 217.89
    ethyl formate 496.11
    1,2-dichloroethane 897.87
    n-hexanol 1206.27
    2-methoxyethanol 938.78
    isobutyl acetate 429.49
    tetrachloromethane 495.85
    n-pentyl acetate 456.51
    transcutol 2494.28
    n-heptanol 392.72
    ethylbenzene 312.91
    MIBK 507.96
    2-propoxyethanol 1053.27
    tert-butanol 1716.22
    MTBE 1559.73
    2-butoxyethanol 527.27
    propionic acid 501.9
    o-xylene 316.37
    formic acid 150.1
    diethyl ether 1535.03
    m-xylene 371.21
    p-xylene 401.09
    chlorobenzene 605.52
    dimethyl carbonate 116.28
    n-octane 67.48
    formamide 178.03
    cyclopentanone 792.2
    2-pentanone 798.25
    anisole 497.02
    cyclopentyl methyl ether 864.72
    gamma-butyrolactone 744.22
    1-methoxy-2-propanol 739.11
    pyridine 1111.05
    3-pentanone 506.99
    furfural 722.8
    n-dodecane 35.07
    diethylene glycol 463.24
    diisopropyl ether 442.25
    tert-amyl alcohol 1160.92
    acetylacetone 581.83
    n-hexadecane 40.35
    acetophenone 380.39
    methyl propionate 480.54
    isopentyl acetate 947.73
    trichloroethylene 1588.37
    n-nonanol 293.63
    cyclohexanol 969.83
    benzyl alcohol 386.94
    2-ethylhexanol 661.96
    isooctanol 322.78
    dipropyl ether 804.38
    1,2-dichlorobenzene 489.32
    ethyl lactate 203.24
    propylene carbonate 532.59
    n-methylformamide 291.14
    2-pentanol 913.5
    n-pentane 310.92
    1-propoxy-2-propanol 910.16
    1-methoxy-2-propyl acetate 723.68
    2-(2-methoxypropoxy) propanol 482.6
    mesitylene 252.81
    ε-caprolactone 964.21
    p-cymene 229.24
    epichlorohydrin 1112.13
    1,1,1-trichloroethane 1297.06
    2-aminoethanol 287.92
    morpholine-4-carbaldehyde 744.84
    sulfolane 540.2
    2,2,4-trimethylpentane 129.09
    2-methyltetrahydrofuran 1580.72
    n-hexyl acetate 613.34
    isooctane 122.38
    2-(2-butoxyethoxy)ethanol 695.93
    sec-butyl acetate 508.15
    tert-butyl acetate 691.05
    decalin 169.76
    glycerin 216.56
    diglyme 1190.6
    acrylic acid 316.74
    isopropyl myristate 225.11
    n-butyric acid 1054.26
    acetyl acetate 496.26
    di(2-ethylhexyl) phthalate 194.34
    ethyl propionate 476.77
    nitromethane 621.55
    1,2-diethoxyethane 1073.17
    benzonitrile 579.2
    trioctyl phosphate 134.83
    1-bromopropane 894.12
    gamma-valerolactone 1135.92
    n-decanol 207.01
    triethyl phosphate 210.69
    4-methyl-2-pentanol 500.44
    propionitrile 789.35
    vinylene carbonate 478.09
    1,1,2-trichlorotrifluoroethane 587.28
    DMS 318.64
    cumene 223.02
    2-octanol 270.21
    2-hexanone 692.96
    octyl acetate 265.59
    limonene 390.41
    1,2-dimethoxyethane 1212.07
    ethyl orthosilicate 243.87
    tributyl phosphate 185.01
    diacetone alcohol 569.04
    N,N-dimethylaniline 296.94
    acrylonitrile 622.47
    aniline 592.56
    1,3-propanediol 554.91
    bromobenzene 620.45
    dibromomethane 1127.33
    1,1,2,2-tetrachloroethane 1367.03
    2-methyl-cyclohexyl acetate 459.63
    tetrabutyl urea 191.75
    diisobutyl methanol 379.69
    2-phenylethanol 511.17
    styrene 379.61
    dioctyl adipate 280.37
    dimethyl sulfate 133.81
    ethyl butyrate 667.16
    methyl lactate 171.81
    butyl lactate 307.48
    diethyl carbonate 379.85
    propanediol butyl ether 423.33
    triethyl orthoformate 455.53
    p-tert-butyltoluene 233.68
    methyl 4-tert-butylbenzoate 336.24
    morpholine 2119.68
    tert-butylamine 1279.86
    n-dodecanol 151.46
    dimethoxymethane 425.15
    ethylene carbonate 450.04
    cyrene 298.77
    2-ethoxyethyl acetate 563.35
    2-ethylhexyl acetate 712.01
    1,2,4-trichlorobenzene 539.62
    4-methylpyridine 1085.17
    dibutyl ether 576.66
    2,6-dimethyl-4-heptanol 379.69
    DEF 654.76
    dimethyl isosorbide 678.93
    tetrachloroethylene 973.38
    eugenol 325.54
    triacetin 433.14
    span 80 452.66
    1,4-butanediol 186.7
    1,1-dichloroethane 1285.38
    2-methyl-1-pentanol 630.57
    methyl formate 189.81
    2-methyl-1-butanol 872.93
    n-decane 72.43
    butyronitrile 1076.24
    3,7-dimethyl-1-octanol 390.89
    1-chlorooctane 254.01
    1-chlorotetradecane 88.65
    n-nonane 78.68
    undecane 47.53
    tert-butylcyclohexane 165.7
    cyclooctane 145.1
    cyclopentanol 672.68
    tetrahydropyran 2270.04
    tert-amyl methyl ether 864.55
    2,5,8-trioxanonane 680.76
    1-hexene 940.08
    2-isopropoxyethanol 512.88
    2,2,2-trifluoroethanol 152.85
    methyl butyrate 657.73

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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
Lemon balm (Spain) 8014-71-9 Melissa officinalis L., fam. Lamiaceae (Labiatae) 0.05%