3,5,5-Trimethylhept-2-ene

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  • Identifiers

    CAS number
    39083-40-4

    Molecular formula
    C10H20

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

    Safety labels

  • Odor profile

    Fragrance
    Citrus 57.58%
    Herbal 57.27%
    Woody 51.85%
    Fresh 42.83%
    Terpenic 42.15%
    Lemon 40.86%
    Floral 37.91%
    Spicy 37.46%
    Sweet 37.11%
    Pine 36.64%

     

    Flavor
    Citrus 34.55%
    Woody 33.8%
    Green 27.78%
    Floral 26.36%
    Gasoline 24.54%
    Alkane 21.69%
    Linden 21.14%
    Diterpene 21.08%
    Fresh 21.02%
    Opoponax 20.94%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.5

    pKa est.
    11.03 (strong base)

    Molecular weight
    140.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    150°C

    Flash point

    • 36.41 ˚C est.

  • Synonyms

    • 3,5,5-Trimethylhept-2-ene
    • 39083-40-4
    • DTXSID20706411
    • RefChem:271359
    • DTXCID00657159
    • 3,5,5-trimethyl-hept-2-ene
    • SCHEMBL8533405
    • DCHMHNYBYHOYQC-UHFFFAOYSA-N
    • 39083-40-4

  • Applications

    3,5,5-Trimethylhept-2-ene (CAS 39083-40-4) is a branched hydrocarbon viewed primarily as an intermediate in organic synthesis and as a building block for various industrial formulations. Common applications include: serving as a precursor in the synthesis of aroma compounds and fragrances in perfumery; providing a feedstock for specialty polymers or rubber additives; acting as a solvent or processing aid in coatings, inks, and adhesives formulations; and functioning as a hydrocarbon component in cleaning or industrial solvent systems, depending on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 210.43
    methanol 88.94
    isopropanol 319.66
    water 0.09
    ethyl acetate 412.96
    n-propanol 270.59
    acetone 321.93
    n-butanol 418.05
    acetonitrile 170.82
    DMF 246.08
    toluene 547.46
    isobutanol 297.21
    1,4-dioxane 761.18
    methyl acetate 291.26
    THF 1276.3
    2-butanone 474.56
    n-pentanol 287.82
    sec-butanol 450.87
    n-hexane 1095.32
    ethylene glycol 23.25
    NMP 398.03
    cyclohexane 1064.95
    DMSO 182.04
    n-butyl acetate 1022.61
    n-octanol 684.86
    chloroform 776.53
    n-propyl acetate 287.87
    acetic acid 94.88
    dichloromethane 486.77
    cyclohexanone 817.37
    propylene glycol 67.67
    isopropyl acetate 406.16
    DMAc 362.29
    2-ethoxyethanol 179.9
    isopentanol 484.83
    n-heptane 1959.55
    ethyl formate 146.0
    1,2-dichloroethane 359.45
    n-hexanol 1323.59
    2-methoxyethanol 228.94
    isobutyl acetate 315.85
    tetrachloromethane 281.17
    n-pentyl acetate 496.8
    transcutol 802.26
    n-heptanol 626.52
    ethylbenzene 401.11
    MIBK 468.02
    2-propoxyethanol 689.16
    tert-butanol 665.02
    MTBE 1072.49
    2-butoxyethanol 399.14
    propionic acid 133.96
    o-xylene 455.7
    formic acid 10.68
    diethyl ether 777.83
    m-xylene 520.93
    p-xylene 484.4
    chlorobenzene 373.68
    dimethyl carbonate 94.67
    n-octane 526.82
    formamide 16.89
    cyclopentanone 665.04
    2-pentanone 505.36
    anisole 417.06
    cyclopentyl methyl ether 981.67
    gamma-butyrolactone 426.71
    1-methoxy-2-propanol 315.63
    pyridine 419.77
    3-pentanone 416.93
    furfural 291.42
    n-dodecane 317.48
    diethylene glycol 205.74
    diisopropyl ether 590.78
    tert-amyl alcohol 745.45
    acetylacetone 355.41
    n-hexadecane 353.44
    acetophenone 302.31
    methyl propionate 268.36
    isopentyl acetate 1014.0
    trichloroethylene 526.11
    n-nonanol 604.32
    cyclohexanol 622.19
    benzyl alcohol 192.09
    2-ethylhexanol 1389.74
    isooctanol 547.94
    dipropyl ether 1598.89
    1,2-dichlorobenzene 364.1
    ethyl lactate 133.13
    propylene carbonate 325.9
    n-methylformamide 72.64
    2-pentanol 492.51
    n-pentane 731.73
    1-propoxy-2-propanol 856.32
    1-methoxy-2-propyl acetate 618.58
    2-(2-methoxypropoxy) propanol 524.7
    mesitylene 440.94
    ε-caprolactone 602.35
    p-cymene 673.92
    epichlorohydrin 499.74
    1,1,1-trichloroethane 663.34
    2-aminoethanol 63.84
    morpholine-4-carbaldehyde 416.98
    sulfolane 496.12
    2,2,4-trimethylpentane 434.89
    2-methyltetrahydrofuran 1274.86
    n-hexyl acetate 851.35
    isooctane 413.95
    2-(2-butoxyethoxy)ethanol 547.91
    sec-butyl acetate 322.46
    tert-butyl acetate 600.85
    decalin 540.88
    glycerin 72.72
    diglyme 735.32
    acrylic acid 78.83
    isopropyl myristate 499.14
    n-butyric acid 293.01
    acetyl acetate 225.81
    di(2-ethylhexyl) phthalate 309.01
    ethyl propionate 307.28
    nitromethane 128.02
    1,2-diethoxyethane 689.78
    benzonitrile 280.61
    trioctyl phosphate 298.39
    1-bromopropane 710.93
    gamma-valerolactone 578.71
    n-decanol 484.78
    triethyl phosphate 321.81
    4-methyl-2-pentanol 441.31
    propionitrile 277.1
    vinylene carbonate 221.06
    1,1,2-trichlorotrifluoroethane 262.96
    DMS 294.61
    cumene 352.58
    2-octanol 537.1
    2-hexanone 459.77
    octyl acetate 530.85
    limonene 1235.09
    1,2-dimethoxyethane 510.54
    ethyl orthosilicate 359.19
    tributyl phosphate 316.0
    diacetone alcohol 440.19
    N,N-dimethylaniline 363.27
    acrylonitrile 178.69
    aniline 285.81
    1,3-propanediol 120.24
    bromobenzene 490.05
    dibromomethane 512.56
    1,1,2,2-tetrachloroethane 584.8
    2-methyl-cyclohexyl acetate 682.24
    tetrabutyl urea 404.16
    diisobutyl methanol 820.34
    2-phenylethanol 451.45
    styrene 358.4
    dioctyl adipate 465.04
    dimethyl sulfate 124.9
    ethyl butyrate 652.42
    methyl lactate 114.36
    butyl lactate 310.56
    diethyl carbonate 361.06
    propanediol butyl ether 337.75
    triethyl orthoformate 571.36
    p-tert-butyltoluene 702.15
    methyl 4-tert-butylbenzoate 509.24
    morpholine 707.4
    tert-butylamine 732.2
    n-dodecanol 426.21
    dimethoxymethane 287.32
    ethylene carbonate 223.1
    cyrene 279.94
    2-ethoxyethyl acetate 395.56
    2-ethylhexyl acetate 994.83
    1,2,4-trichlorobenzene 397.42
    4-methylpyridine 542.58
    dibutyl ether 1118.8
    2,6-dimethyl-4-heptanol 820.34
    DEF 427.85
    dimethyl isosorbide 750.7
    tetrachloroethylene 344.71
    eugenol 336.48
    triacetin 427.53
    span 80 571.46
    1,4-butanediol 54.86
    1,1-dichloroethane 519.11
    2-methyl-1-pentanol 371.27
    methyl formate 60.42
    2-methyl-1-butanol 459.39
    n-decane 515.69
    butyronitrile 433.29
    3,7-dimethyl-1-octanol 815.86
    1-chlorooctane 783.19
    1-chlorotetradecane 381.43
    n-nonane 595.79
    undecane 386.49
    tert-butylcyclohexane 609.15
    cyclooctane 660.63
    cyclopentanol 463.25
    tetrahydropyran 1237.45
    tert-amyl methyl ether 953.31
    2,5,8-trioxanonane 606.22
    1-hexene 1060.08
    2-isopropoxyethanol 226.11
    2,2,2-trifluoroethanol 29.04
    methyl butyrate 362.07

    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