1,3,7-Octatriene

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  • Identifiers

    CAS number
    1002-35-3

    Molecular formula
    C8H12

    SMILES
    C=CCC/C=C/C=C

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Fragrance
    Green 70.42%
    Gassy 43.23%
    Herbal 42.28%
    Citrus 40.88%
    Fruity 32.58%
    Fresh 30.14%
    Fatty 29.4%
    Leafy 29.1%
    Vegetable 28.96%
    Oily 27.66%

     

    Flavor
    Oriental 19.36%
    Pumpkin 18.94%
    Nitrile 18.01%
    Biscuit 17.54%
    Tar 17.53%
    Diterpene 17.2%
    Rotten 17.17%
    Tarry 17.15%
    Low 17.15%
    Mouldy 16.82%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    8.23 (weak base)

    Molecular weight
    108.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    124°C

    Flash point

    • 16.79 ˚C est.

  • Synonyms

    • 1,3,7-Octatriene
    • RefChem:72407
    • 1002-35-3
    • ZTJHDEXGCKAXRZ-FNORWQNLSA-N
    • ZTJHDEXGCKAXRZ-UHFFFAOYSA-N
    • .alpha.-Ocimene
    • (3E)-octa-1,3,7-triene
    • (3E)-1,3,7-Octatriene #
    • 1,3,7-Octatriene, E
    • SCHEMBL138123
    • SCHEMBL15877853
    • AKOS006274416
    • 1002-35-3

  • Applications

    1,3,7-Octatriene (CAS 1002-35-3) is primarily regarded as an organic synthesis intermediate and a building block for conjugated compounds. In industry, it is studied as a monomer or comonomer for specialty polymers and high-performance plastics, enabling networks and electronic- or optically-active polymers. It may also serve as a reactive component in coatings and inks and UV-curable resin systems. Additionally, due to its polyunsaturated chain, 1,3,7-octatriene is considered a precursor for the synthesis of sophisticated derivatives relevant to organic electronics and polymer development for industrial applications. Its use and handling are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1123.62
    methanol 740.47
    isopropanol 1012.62
    water 0.06
    ethyl acetate 1762.39
    n-propanol 1113.17
    acetone 1475.71
    n-butanol 1507.58
    acetonitrile 855.05
    DMF 822.37
    toluene 1147.35
    isobutanol 822.4
    1,4-dioxane 2234.35
    methyl acetate 1033.16
    THF 3754.6
    2-butanone 1517.26
    n-pentanol 947.08
    sec-butanol 1226.9
    n-hexane 1970.43
    ethylene glycol 89.51
    NMP 789.97
    cyclohexane 2113.52
    DMSO 1363.42
    n-butyl acetate 2947.14
    n-octanol 430.21
    chloroform 2274.96
    n-propyl acetate 1112.32
    acetic acid 477.36
    dichloromethane 2153.04
    cyclohexanone 1802.29
    propylene glycol 183.72
    isopropyl acetate 954.69
    DMAc 579.23
    2-ethoxyethanol 615.4
    isopentanol 1174.04
    n-heptane 1950.4
    ethyl formate 523.22
    1,2-dichloroethane 1630.6
    n-hexanol 2098.62
    2-methoxyethanol 891.41
    isobutyl acetate 641.39
    tetrachloromethane 640.55
    n-pentyl acetate 678.43
    transcutol 2172.65
    n-heptanol 480.73
    ethylbenzene 530.98
    MIBK 834.42
    2-propoxyethanol 1497.71
    tert-butanol 1367.04
    MTBE 2100.45
    2-butoxyethanol 547.17
    propionic acid 553.95
    o-xylene 458.17
    formic acid 60.02
    diethyl ether 3490.42
    m-xylene 593.81
    p-xylene 513.85
    chlorobenzene 825.44
    dimethyl carbonate 203.33
    n-octane 345.79
    formamide 92.82
    cyclopentanone 1630.73
    2-pentanone 1642.86
    anisole 646.08
    cyclopentyl methyl ether 2193.87
    gamma-butyrolactone 1198.82
    1-methoxy-2-propanol 841.81
    pyridine 1694.24
    3-pentanone 1129.07
    furfural 764.42
    n-dodecane 127.54
    diethylene glycol 470.89
    diisopropyl ether 907.75
    tert-amyl alcohol 1228.75
    acetylacetone 894.97
    n-hexadecane 146.62
    acetophenone 394.99
    methyl propionate 883.87
    isopentyl acetate 1729.89
    trichloroethylene 1887.94
    n-nonanol 395.24
    cyclohexanol 1285.81
    benzyl alcohol 357.73
    2-ethylhexanol 1569.74
    isooctanol 386.78
    dipropyl ether 3526.16
    1,2-dichlorobenzene 541.02
    ethyl lactate 227.79
    propylene carbonate 697.55
    n-methylformamide 331.02
    2-pentanol 1245.23
    n-pentane 1539.9
    1-propoxy-2-propanol 1511.88
    1-methoxy-2-propyl acetate 1037.63
    2-(2-methoxypropoxy) propanol 415.15
    mesitylene 377.57
    ε-caprolactone 1300.75
    p-cymene 467.69
    epichlorohydrin 1650.21
    1,1,1-trichloroethane 1587.54
    2-aminoethanol 225.46
    morpholine-4-carbaldehyde 783.61
    sulfolane 1192.42
    2,2,4-trimethylpentane 349.27
    2-methyltetrahydrofuran 3403.27
    n-hexyl acetate 809.17
    isooctane 309.28
    2-(2-butoxyethoxy)ethanol 619.2
    sec-butyl acetate 684.93
    tert-butyl acetate 890.15
    decalin 455.26
    glycerin 181.5
    diglyme 1202.55
    acrylic acid 320.72
    isopropyl myristate 325.81
    n-butyric acid 1190.91
    acetyl acetate 617.77
    di(2-ethylhexyl) phthalate 195.07
    ethyl propionate 875.71
    nitromethane 649.74
    1,2-diethoxyethane 2092.61
    benzonitrile 543.81
    trioctyl phosphate 166.52
    1-bromopropane 2728.64
    gamma-valerolactone 1232.13
    n-decanol 299.9
    triethyl phosphate 331.72
    4-methyl-2-pentanol 572.73
    propionitrile 1027.89
    vinylene carbonate 496.11
    1,1,2-trichlorotrifluoroethane 654.62
    DMS 349.1
    cumene 283.18
    2-octanol 326.53
    2-hexanone 1293.51
    octyl acetate 359.39
    limonene 1042.35
    1,2-dimethoxyethane 1579.42
    ethyl orthosilicate 396.57
    tributyl phosphate 228.19
    diacetone alcohol 645.62
    N,N-dimethylaniline 369.1
    acrylonitrile 711.98
    aniline 733.27
    1,3-propanediol 412.15
    bromobenzene 1002.52
    dibromomethane 2138.21
    1,1,2,2-tetrachloroethane 1594.94
    2-methyl-cyclohexyl acetate 665.83
    tetrabutyl urea 304.11
    diisobutyl methanol 716.39
    2-phenylethanol 609.17
    styrene 696.11
    dioctyl adipate 352.71
    dimethyl sulfate 265.14
    ethyl butyrate 1781.03
    methyl lactate 220.2
    butyl lactate 331.65
    diethyl carbonate 694.99
    propanediol butyl ether 326.17
    triethyl orthoformate 922.53
    p-tert-butyltoluene 433.39
    methyl 4-tert-butylbenzoate 302.21
    morpholine 2531.12
    tert-butylamine 1247.76
    n-dodecanol 247.58
    dimethoxymethane 995.36
    ethylene carbonate 507.81
    cyrene 265.28
    2-ethoxyethyl acetate 637.25
    2-ethylhexyl acetate 1494.77
    1,2,4-trichlorobenzene 563.08
    4-methylpyridine 1429.16
    dibutyl ether 1636.52
    2,6-dimethyl-4-heptanol 716.39
    DEF 1254.0
    dimethyl isosorbide 721.69
    tetrachloroethylene 1120.78
    eugenol 277.04
    triacetin 413.49
    span 80 460.6
    1,4-butanediol 136.63
    1,1-dichloroethane 1738.96
    2-methyl-1-pentanol 799.88
    methyl formate 242.42
    2-methyl-1-butanol 1077.27
    n-decane 269.42
    butyronitrile 1497.29
    3,7-dimethyl-1-octanol 573.46
    1-chlorooctane 566.91
    1-chlorotetradecane 204.24
    n-nonane 343.39
    undecane 175.08
    tert-butylcyclohexane 397.24
    cyclooctane 715.5
    cyclopentanol 1021.0
    tetrahydropyran 4251.41
    tert-amyl methyl ether 1443.1
    2,5,8-trioxanonane 689.62
    1-hexene 3117.19
    2-isopropoxyethanol 508.5
    2,2,2-trifluoroethanol 84.66
    methyl butyrate 1100.34

    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