3,6,7-Trimethyl-2,6-octadienal

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  • Identifiers

    CAS number
    1891-67-4

    Molecular formula
    C11H18O

    SMILES
    CC(=C(C)CC/C(=C/C=O)/C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 74.79%
    Citrus 69.91%
    Floral 64.23%
    Herbal 63.15%
    Sweet 61.05%
    Fresh 57.35%
    Lemon 50.72%
    Rose 49.37%
    Woody 47.09%
    Spicy 41.15%

     

    Flavor
    Sweet 67.38%
    Citrus 60.8%
    Floral 51.53%
    Green 43.35%
    Fruity 42.82%
    Bitter 41.7%
    Spicy 41.66%
    Herbal 41.48%
    Lemon 40.19%
    Rose 37.54%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    9.59 (weak base)

    Molecular weight
    166.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    233°C

    Flash point

    • 86.61 ˚C est.

  • Synonyms

    • 3,6,7-trimethyl-2,6-octadienal
    • 1891-67-4
    • (2E)-3,6,7-trimethylocta-2,6-dienal
    • SCHEMBL236853
    • CIJXIVUHYJAYCO-JXMROGBWSA-N

  • Applications

    3,6,7-Trimethyl-2,6-octadienal (CAS 1891-67-4) is primarily used as a fragrance ingredient and odorant in perfumery and consumer products, providing green, citrus-like, and woody notes characteristic of terpenoid aldehydes. It is commonly evaluated for use in perfumes, cosmetics, and may serve as an aroma component or fixative in fragrance blends. It can also function as a chemical intermediate in the synthesis of more complex aroma compounds. Additionally, it can be used as a flavor/aroma ingredient in specialty sensory formulations. It is sometimes employed in household products such as cleaners and air fresheners to impart a distinctive scent, and its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 327.18
    methanol 201.68
    isopropanol 346.75
    water 0.35
    ethyl acetate 528.02
    n-propanol 333.59
    acetone 389.88
    n-butanol 340.24
    acetonitrile 438.13
    DMF 316.53
    toluene 325.47
    isobutanol 244.76
    1,4-dioxane 957.52
    methyl acetate 481.42
    THF 910.43
    2-butanone 566.24
    n-pentanol 237.08
    sec-butanol 374.39
    n-hexane 164.55
    ethylene glycol 31.75
    NMP 321.26
    cyclohexane 183.35
    DMSO 240.77
    n-butyl acetate 390.24
    n-octanol 128.1
    chloroform 1234.43
    n-propyl acetate 299.85
    acetic acid 192.06
    dichloromethane 806.25
    cyclohexanone 587.94
    propylene glycol 100.96
    isopropyl acetate 283.18
    DMAc 363.73
    2-ethoxyethanol 252.98
    isopentanol 276.96
    n-heptane 87.55
    ethyl formate 210.94
    1,2-dichloroethane 510.25
    n-hexanol 351.29
    2-methoxyethanol 346.85
    isobutyl acetate 191.0
    tetrachloromethane 257.5
    n-pentyl acetate 193.37
    transcutol 1005.96
    n-heptanol 148.41
    ethylbenzene 230.17
    MIBK 228.46
    2-propoxyethanol 392.93
    tert-butanol 515.01
    MTBE 508.91
    2-butoxyethanol 224.25
    propionic acid 237.5
    o-xylene 210.09
    formic acid 44.89
    diethyl ether 550.2
    m-xylene 206.24
    p-xylene 286.73
    chlorobenzene 326.62
    dimethyl carbonate 88.63
    n-octane 28.95
    formamide 85.39
    cyclopentanone 535.37
    2-pentanone 380.32
    anisole 388.74
    cyclopentyl methyl ether 418.24
    gamma-butyrolactone 493.79
    1-methoxy-2-propanol 333.94
    pyridine 660.28
    3-pentanone 325.24
    furfural 448.4
    n-dodecane 16.25
    diethylene glycol 167.19
    diisopropyl ether 158.99
    tert-amyl alcohol 431.25
    acetylacetone 298.57
    n-hexadecane 19.16
    acetophenone 293.19
    methyl propionate 306.08
    isopentyl acetate 335.3
    trichloroethylene 944.82
    n-nonanol 120.61
    cyclohexanol 330.29
    benzyl alcohol 239.25
    2-ethylhexanol 227.92
    isooctanol 124.76
    dipropyl ether 320.97
    1,2-dichlorobenzene 287.81
    ethyl lactate 119.59
    propylene carbonate 299.44
    n-methylformamide 165.9
    2-pentanol 293.41
    n-pentane 100.78
    1-propoxy-2-propanol 356.75
    1-methoxy-2-propyl acetate 347.41
    2-(2-methoxypropoxy) propanol 261.32
    mesitylene 138.12
    ε-caprolactone 522.53
    p-cymene 135.12
    epichlorohydrin 640.68
    1,1,1-trichloroethane 755.56
    2-aminoethanol 111.8
    morpholine-4-carbaldehyde 423.88
    sulfolane 386.72
    2,2,4-trimethylpentane 47.02
    2-methyltetrahydrofuran 846.08
    n-hexyl acetate 272.93
    isooctane 38.07
    2-(2-butoxyethoxy)ethanol 309.76
    sec-butyl acetate 239.51
    tert-butyl acetate 297.37
    decalin 87.83
    glycerin 98.14
    diglyme 560.64
    acrylic acid 158.91
    isopropyl myristate 126.89
    n-butyric acid 359.85
    acetyl acetate 229.71
    di(2-ethylhexyl) phthalate 104.43
    ethyl propionate 278.09
    nitromethane 321.57
    1,2-diethoxyethane 433.21
    benzonitrile 292.22
    trioctyl phosphate 69.15
    1-bromopropane 429.73
    gamma-valerolactone 680.9
    n-decanol 90.43
    triethyl phosphate 135.84
    4-methyl-2-pentanol 159.07
    propionitrile 394.37
    vinylene carbonate 261.12
    1,1,2-trichlorotrifluoroethane 357.12
    DMS 201.92
    cumene 157.93
    2-octanol 101.93
    2-hexanone 319.04
    octyl acetate 146.93
    limonene 199.13
    1,2-dimethoxyethane 556.91
    ethyl orthosilicate 143.0
    tributyl phosphate 91.01
    diacetone alcohol 294.07
    N,N-dimethylaniline 245.07
    acrylonitrile 365.88
    aniline 343.78
    1,3-propanediol 178.72
    bromobenzene 350.15
    dibromomethane 629.71
    1,1,2,2-tetrachloroethane 839.52
    2-methyl-cyclohexyl acetate 251.57
    tetrabutyl urea 109.02
    diisobutyl methanol 140.99
    2-phenylethanol 267.29
    styrene 263.09
    dioctyl adipate 168.33
    dimethyl sulfate 112.55
    ethyl butyrate 308.39
    methyl lactate 112.94
    butyl lactate 151.64
    diethyl carbonate 200.86
    propanediol butyl ether 188.44
    triethyl orthoformate 207.09
    p-tert-butyltoluene 137.62
    methyl 4-tert-butylbenzoate 229.36
    morpholine 1043.22
    tert-butylamine 372.21
    n-dodecanol 71.65
    dimethoxymethane 227.86
    ethylene carbonate 230.48
    cyrene 194.53
    2-ethoxyethyl acetate 268.01
    2-ethylhexyl acetate 275.53
    1,2,4-trichlorobenzene 345.91
    4-methylpyridine 632.79
    dibutyl ether 234.09
    2,6-dimethyl-4-heptanol 140.99
    DEF 358.39
    dimethyl isosorbide 430.64
    tetrachloroethylene 513.61
    eugenol 203.31
    triacetin 253.22
    span 80 225.02
    1,4-butanediol 67.58
    1,1-dichloroethane 727.2
    2-methyl-1-pentanol 224.41
    methyl formate 109.15
    2-methyl-1-butanol 265.69
    n-decane 31.8
    butyronitrile 392.29
    3,7-dimethyl-1-octanol 158.92
    1-chlorooctane 117.94
    1-chlorotetradecane 46.91
    n-nonane 32.6
    undecane 21.49
    tert-butylcyclohexane 86.05
    cyclooctane 57.18
    cyclopentanol 279.95
    tetrahydropyran 1033.18
    tert-amyl methyl ether 354.11
    2,5,8-trioxanonane 370.17
    1-hexene 392.04
    2-isopropoxyethanol 224.95
    2,2,2-trifluoroethanol 67.36
    methyl butyrate 335.7

    Scent© AI

1 4

IFRA standard 51

Recommendation
Restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 0.011 % Category 7A
Rinse-off products applied to the hair with some hand contact
 0.011 %
Category 2
Products applied to the axillae
 0.032 % Category 7B
Leave-on products applied to the hair with some hand contact
 0.011 %
Category 3
Products applied to the face/body using fingertips
 0.023 % Category 8
Products with significant anogenital exposure
 0.011 %
Category 4
Products related to fine fragrance
 0.6 % Category 9
Products with body and hand exposure, primarily rinse off
 0.24 %
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 0.15 % Category 10A
Household care products with mostly hand contact
 0.011 %
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 0.034 % Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 2.4 %
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 0.069 % Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 0.011 %
Category 5D
Baby Creams, baby Oils and baby talc
 0.011 % Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 0.011 %
Category 6
Products with oral and lip exposure
 0.011 % Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 80 %