3,7-Dimethylocta-3,6-dienoic acid

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  • Identifiers

    CAS number
    85391-92-0

    Molecular formula
    C10H16O2

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

    Safety labels

  • Odor profile

    Fragrance
    Green 75.27%
    Floral 64.54%
    Fruity 63.8%
    Sweet 58.84%
    Citrus 56.13%
    Rose 48.99%
    Waxy 48.69%
    Herbal 45.92%
    Woody 44.62%
    Fresh 39.04%

     

    Flavor
    Green 69.12%
    Woody 49.09%
    Floral 39.38%
    Sweet 38.49%
    Citrus 34.76%
    Dry 31.48%
    Lemon 30.06%
    Herbal 28.65%
    Tropical 27.97%
    Fatty 26.73%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    9.25 (weak base)

    Molecular weight
    168.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    268°C

    Flash point

    • 133.0 ˚C est.

  • Synonyms

    • 3,7-Dimethylocta-3,6-dienoic acid
    • EINECS 286-848-4
    • 85391-92-0
    • RefChem:91902
    • 3,7-Dimethyl-3,6-octadienoate
    • 3,7-Dimethylocta-3,6-dienoate
    • 286-848-4
    • SCHEMBL12282334
    • LYZWBENYAKKYLM-RMKNXTFCSA-N
    • 85391-92-0

  • Applications

    3,7-Dimethylocta-3,6-dienoic acid (CAS 85391-92-0) is primarily used as an intermediate in organic synthesis, enabling the preparation of esters, resins, and fragrance-related compounds. It serves as a building block or comonomer for polyester and alkyd resin systems used in coatings, inks, and adhesives. The diene acid can be a precursor for specialty polymers and crosslinkable formulations, including UV-curable coatings and thermoset resins. In perfumery and flavor chemistry, it may function as a fragrance intermediate or odor-active precursor. It is also evaluated as a general chemical manufacturing feedstock for the synthesis of more complex intermediates in pharmaceutical and agrochemical product development, subject to regulatory limits and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 479.8
    methanol 540.84
    isopropanol 401.1
    water 3.61
    ethyl acetate 95.2
    n-propanol 294.76
    acetone 192.32
    n-butanol 286.99
    acetonitrile 102.05
    DMF 355.91
    toluene 30.92
    isobutanol 206.29
    1,4-dioxane 353.09
    methyl acetate 91.89
    THF 483.99
    2-butanone 122.69
    n-pentanol 197.51
    sec-butanol 248.85
    n-hexane 34.69
    ethylene glycol 128.08
    NMP 220.71
    cyclohexane 19.72
    DMSO 229.9
    n-butyl acetate 88.95
    n-octanol 126.99
    chloroform 120.07
    n-propyl acetate 66.42
    acetic acid 231.61
    dichloromethane 63.73
    cyclohexanone 158.65
    propylene glycol 313.83
    isopropyl acetate 73.74
    DMAc 242.81
    2-ethoxyethanol 235.61
    isopentanol 216.59
    n-heptane 20.67
    ethyl formate 69.32
    1,2-dichloroethane 46.99
    n-hexanol 271.08
    2-methoxyethanol 443.82
    isobutyl acetate 60.34
    tetrachloromethane 21.02
    n-pentyl acetate 61.37
    transcutol 506.43
    n-heptanol 124.17
    ethylbenzene 30.14
    MIBK 92.41
    2-propoxyethanol 345.26
    tert-butanol 473.27
    MTBE 160.13
    2-butoxyethanol 175.06
    propionic acid 162.37
    o-xylene 32.73
    formic acid 108.13
    diethyl ether 122.42
    m-xylene 43.28
    p-xylene 39.82
    chlorobenzene 32.1
    dimethyl carbonate 37.5
    n-octane 8.65
    formamide 108.42
    cyclopentanone 194.77
    2-pentanone 114.7
    anisole 84.84
    cyclopentyl methyl ether 157.01
    gamma-butyrolactone 196.05
    1-methoxy-2-propanol 398.48
    pyridine 93.17
    3-pentanone 68.18
    furfural 148.28
    n-dodecane 7.65
    diethylene glycol 260.58
    diisopropyl ether 46.41
    tert-amyl alcohol 281.79
    acetylacetone 110.05
    n-hexadecane 8.16
    acetophenone 67.45
    methyl propionate 85.33
    isopentyl acetate 90.56
    trichloroethylene 85.6
    n-nonanol 109.54
    cyclohexanol 189.22
    benzyl alcohol 89.37
    2-ethylhexanol 122.32
    isooctanol 94.13
    dipropyl ether 90.66
    1,2-dichlorobenzene 34.08
    ethyl lactate 71.91
    propylene carbonate 109.32
    n-methylformamide 154.64
    2-pentanol 198.13
    n-pentane 23.64
    1-propoxy-2-propanol 248.28
    1-methoxy-2-propyl acetate 117.2
    2-(2-methoxypropoxy) propanol 169.98
    mesitylene 32.85
    ε-caprolactone 135.75
    p-cymene 31.11
    epichlorohydrin 165.97
    1,1,1-trichloroethane 55.9
    2-aminoethanol 288.33
    morpholine-4-carbaldehyde 272.26
    sulfolane 208.44
    2,2,4-trimethylpentane 14.66
    2-methyltetrahydrofuran 252.87
    n-hexyl acetate 114.29
    isooctane 14.63
    2-(2-butoxyethoxy)ethanol 240.85
    sec-butyl acetate 55.87
    tert-butyl acetate 104.28
    decalin 14.88
    glycerin 282.76
    diglyme 271.85
    acrylic acid 111.98
    isopropyl myristate 54.36
    n-butyric acid 197.68
    acetyl acetate 54.3
    di(2-ethylhexyl) phthalate 58.02
    ethyl propionate 63.55
    nitromethane 171.06
    1,2-diethoxyethane 120.81
    benzonitrile 66.03
    trioctyl phosphate 48.27
    1-bromopropane 41.01
    gamma-valerolactone 267.79
    n-decanol 83.94
    triethyl phosphate 44.85
    4-methyl-2-pentanol 120.2
    propionitrile 92.4
    vinylene carbonate 83.29
    1,1,2-trichlorotrifluoroethane 174.98
    DMS 60.32
    cumene 30.95
    2-octanol 82.47
    2-hexanone 91.87
    octyl acetate 72.47
    limonene 47.06
    1,2-dimethoxyethane 279.46
    ethyl orthosilicate 47.57
    tributyl phosphate 54.77
    diacetone alcohol 200.68
    N,N-dimethylaniline 71.17
    acrylonitrile 86.51
    aniline 83.96
    1,3-propanediol 308.79
    bromobenzene 23.34
    dibromomethane 49.57
    1,1,2,2-tetrachloroethane 101.73
    2-methyl-cyclohexyl acetate 77.92
    tetrabutyl urea 72.7
    diisobutyl methanol 68.22
    2-phenylethanol 108.75
    styrene 28.89
    dioctyl adipate 74.04
    dimethyl sulfate 56.39
    ethyl butyrate 68.08
    methyl lactate 94.91
    butyl lactate 85.05
    diethyl carbonate 45.82
    propanediol butyl ether 228.93
    triethyl orthoformate 61.25
    p-tert-butyltoluene 33.1
    methyl 4-tert-butylbenzoate 101.14
    morpholine 445.25
    tert-butylamine 265.31
    n-dodecanol 63.08
    dimethoxymethane 189.22
    ethylene carbonate 72.68
    cyrene 135.43
    2-ethoxyethyl acetate 82.4
    2-ethylhexyl acetate 68.19
    1,2,4-trichlorobenzene 44.75
    4-methylpyridine 102.59
    dibutyl ether 76.95
    2,6-dimethyl-4-heptanol 68.22
    DEF 113.34
    dimethyl isosorbide 224.83
    tetrachloroethylene 61.05
    eugenol 110.76
    triacetin 94.84
    span 80 181.8
    1,4-butanediol 134.02
    1,1-dichloroethane 61.27
    2-methyl-1-pentanol 154.6
    methyl formate 91.1
    2-methyl-1-butanol 186.76
    n-decane 12.42
    butyronitrile 121.86
    3,7-dimethyl-1-octanol 107.03
    1-chlorooctane 42.31
    1-chlorotetradecane 19.39
    n-nonane 12.03
    undecane 9.53
    tert-butylcyclohexane 19.88
    cyclooctane 8.36
    cyclopentanol 225.42
    tetrahydropyran 259.6
    tert-amyl methyl ether 119.97
    2,5,8-trioxanonane 226.79
    1-hexene 83.46
    2-isopropoxyethanol 166.77
    2,2,2-trifluoroethanol 62.03
    methyl butyrate 80.73

    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