Oct-2-ene

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  • Identifiers

    CAS number
    111-67-1

    Molecular formula
    C8H16

    SMILES
    CCCCCC=CC

    Safety labels

    Flammable
    Flammable

    Health Hazard
    Health

    Environmental Hazard
    Environmental

    Retention indicies (RI)

    • DB5: 813.0
    • Carbowax: 880.0

  • Odor profile

    Gassy 64.14%
    Citrus 39.19%
    Herbal 27.58%
    Fresh 27.01%
    Sweet 23.83%
    Green 22.94%
    Lemon 21.17%
    Fruity 18.99%
    Ethereal 18.5%
    Fishy 18.49%

    Scent© AI

  • Properties

    XLogP3-AA
    3.7

    Molecular weight
    112.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    124°C

    Flash point est.
    16.21 ˚C

  • Synonyms

    • oct-2-ene
    • 2-OCTENE
    • 111-67-1
    • 2-Octene, cis + trans
    • DTXSID0059407
    • 2-Octylene
    • octa-2-ene
    • oct-6-ene
    • 2-Octene (cis- and trans- mixture)
    • DB-056059
    • DB-240403
    • NS00020052
    • O0042
    • 203-894-2

  • Applications

    Oct-2-ene (2-octene, CAS 111-67-1) is an internal C8 olefin widely used as a synthetic intermediate: hydroformylation to C9 aldehydes followed by hydrogenation/esterification to alcohols and esters for plasticizers, surfactants and lubricants; hydration or hydroboration–oxidation to octanols (notably 2-octanol) for solvents, defoamers and monomer precursors; epoxidation to 2,3-epoxyoctane for epoxy resins and fine-chemical synthesis; halogenation/hydrohalogenation to octyl halides for alkylation chemistry; olefin metathesis (especially ethenolysis) to produce propylene and 1-hexene, and as a model substrate for catalyst screening in isomerization, hydrogenation and functionalization; used as a hydrophobic solvent/diluent and as a GC reference standard for cis/trans internal olefins; its cis/trans mixture enables tuning of reaction selectivity in R&D and manufacturing.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4120.54
    methanol 2190.58
    isopropanol 4455.54
    water 0.04
    ethyl acetate 5790.88
    n-propanol 4166.21
    acetone 4682.99
    n-butanol 6202.62
    acetonitrile 2557.94
    DMF 2014.13
    toluene 3986.98
    isobutanol 3288.47
    1,4-dioxane 7770.16
    methyl acetate 2805.27
    THF 13229.84
    2-butanone 4623.68
    n-pentanol 3817.18
    sec-butanol 4803.32
    n-hexane 10983.72
    ethylene glycol 217.36
    NMP 1644.14
    cyclohexane 11781.57
    DMSO 3256.37
    n-butyl acetate 12587.38
    n-octanol 2199.17
    chloroform 8073.07
    n-propyl acetate 3703.58
    acetic acid 1251.45
    dichloromethane 7339.07
    cyclohexanone 5853.69
    propylene glycol 478.12
    isopropyl acetate 3735.07
    DMAc 1378.64
    2-ethoxyethanol 2113.25
    isopentanol 5364.25
    n-heptane 13759.29
    ethyl formate 1674.24
    1,2-dichloroethane 5811.45
    n-hexanol 9886.66
    2-methoxyethanol 2910.5
    isobutyl acetate 2201.31
    tetrachloromethane 2548.77
    n-pentyl acetate 3157.55
    transcutol 7331.24
    n-heptanol 2485.66
    ethylbenzene 1924.25
    MIBK 3275.68
    2-propoxyethanol 6050.94
    tert-butanol 6348.99
    MTBE 9578.79
    2-butoxyethanol 2282.3
    propionic acid 1514.71
    o-xylene 1547.34
    formic acid 124.51
    diethyl ether 14815.21
    m-xylene 2097.49
    p-xylene 1886.39
    chlorobenzene 2606.39
    dimethyl carbonate 435.3
    n-octane 2331.95
    formamide 203.66
    cyclopentanone 4472.32
    2-pentanone 5707.58
    anisole 2031.21
    cyclopentyl methyl ether 7746.98
    gamma-butyrolactone 2983.1
    1-methoxy-2-propanol 2924.05
    pyridine 5535.05
    3-pentanone 3428.22
    furfural 1799.77
    n-dodecane 774.65
    diethylene glycol 1486.58
    diisopropyl ether 4497.92
    tert-amyl alcohol 5249.4
    acetylacetone 2762.37
    n-hexadecane 899.22
    acetophenone 1076.59
    methyl propionate 2427.42
    isopentyl acetate 7892.61
    trichloroethylene 5840.3
    n-nonanol 1937.57
    cyclohexanol 5139.29
    benzyl alcohol 1075.32
    2-ethylhexanol 8472.8
    isooctanol 1977.72
    dipropyl ether 18409.27
    1,2-dichlorobenzene 1725.73
    ethyl lactate 560.85
    propylene carbonate 1788.15
    n-methylformamide 818.81
    2-pentanol 5573.37
    n-pentane 8120.31
    1-propoxy-2-propanol 6720.92
    1-methoxy-2-propyl acetate 3675.44
    2-(2-methoxypropoxy) propanol 1270.14
    mesitylene 1376.16
    ε-caprolactone 4310.84
    p-cymene 2103.94
    epichlorohydrin 4927.59
    1,1,1-trichloroethane 6264.52
    2-aminoethanol 645.72
    morpholine-4-carbaldehyde 2076.97
    sulfolane 2681.69
    2,2,4-trimethylpentane 1755.98
    2-methyltetrahydrofuran 13111.32
    n-hexyl acetate 3526.08
    isooctane 1754.93
    2-(2-butoxyethoxy)ethanol 2190.16
    sec-butyl acetate 2513.86
    tert-butyl acetate 3650.41
    decalin 2216.34
    glycerin 422.15
    diglyme 4255.99
    acrylic acid 730.35
    isopropyl myristate 1315.5
    n-butyric acid 4207.33
    acetyl acetate 1776.62
    di(2-ethylhexyl) phthalate 612.74
    ethyl propionate 2761.57
    nitromethane 1514.5
    1,2-diethoxyethane 8909.55
    benzonitrile 1781.3
    trioctyl phosphate 615.51
    1-bromopropane 11162.26
    gamma-valerolactone 3596.14
    n-decanol 1420.82
    triethyl phosphate 1089.31
    4-methyl-2-pentanol 2660.63
    propionitrile 3539.15
    vinylene carbonate 1210.26
    1,1,2-trichlorotrifluoroethane 1774.79
    DMS 899.79
    cumene 1030.11
    2-octanol 1761.7
    2-hexanone 4640.79
    octyl acetate 1509.64
    limonene 4992.26
    1,2-dimethoxyethane 5935.64
    ethyl orthosilicate 1488.6
    tributyl phosphate 840.5
    diacetone alcohol 2203.25
    N,N-dimethylaniline 1139.08
    acrylonitrile 2176.92
    aniline 2399.87
    1,3-propanediol 1372.2
    bromobenzene 3334.11
    dibromomethane 7670.49
    1,1,2,2-tetrachloroethane 5096.27
    2-methyl-cyclohexyl acetate 2610.79
    tetrabutyl urea 1002.71
    diisobutyl methanol 3692.27
    2-phenylethanol 2212.86
    styrene 2436.98
    dioctyl adipate 1220.53
    dimethyl sulfate 459.96
    ethyl butyrate 7042.32
    methyl lactate 471.53
    butyl lactate 1151.26
    diethyl carbonate 2502.08
    propanediol butyl ether 1084.52
    triethyl orthoformate 3898.84
    p-tert-butyltoluene 2008.47
    methyl 4-tert-butylbenzoate 889.74
    morpholine 9206.61
    tert-butylamine 6982.29
    n-dodecanol 1143.28
    dimethoxymethane 2690.71
    ethylene carbonate 1426.58
    cyrene 609.33
    2-ethoxyethyl acetate 2368.14
    2-ethylhexyl acetate 6999.88
    1,2,4-trichlorobenzene 1628.07
    4-methylpyridine 4996.5
    dibutyl ether 9032.42
    2,6-dimethyl-4-heptanol 3692.27
    DEF 3823.19
    dimethyl isosorbide 2022.99
    tetrachloroethylene 3580.61
    eugenol 736.49
    triacetin 1153.69
    span 80 1660.15
    1,4-butanediol 458.14
    1,1-dichloroethane 6695.72
    2-methyl-1-pentanol 3297.89
    methyl formate 518.16
    2-methyl-1-butanol 4312.04
    n-decane 1705.75
    butyronitrile 6234.71
    3,7-dimethyl-1-octanol 2778.04
    1-chlorooctane 2934.07
    1-chlorotetradecane 952.23
    n-nonane 2253.53
    undecane 1075.44
    tert-butylcyclohexane 1965.91
    cyclooctane 3986.41
    cyclopentanol 3650.68
    tetrahydropyran 17149.3
    tert-amyl methyl ether 6154.53
    2,5,8-trioxanonane 2028.68
    1-hexene 15153.86
    2-isopropoxyethanol 1829.51
    2,2,2-trifluoroethanol 176.18
    methyl butyrate 3705.69

    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

Botanical

Name CAS Botanical Proportion
Amomum koenigii Amomum koenigii J.F. Gmelin, fam. Zingiberaceae 1.8%
Amomum ptycholimatum Amomum ptycholimatum D. Fang, fam. Zingiberaceae 8.0%
Apple flower Malus arnoldiana (Rehd) Sarg. var. Redgold, fam. Rosaceae 0.01%