Cyclooctatetraene

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    629-20-9

    Molecular formula
    C8H8

    SMILES
    C\1=C\C=C/C=C\C=C1

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Health Hazard
    Health

    Retention indicies (RI)

    • Carbowax: 1264.0

  • Odor profile

    Sweet 36.09%
    Pungent 25.71%
    Gassy 25.61%
    Spicy 23.1%
    Citrus 20.79%
    Garlic 18.44%
    Warm 18.41%
    Metallic 17.61%
    Sulfurous 17.4%
    Green 17.21%

    Scent© AI

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    8.36 (weak base)

    Molecular weight
    104.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    141°C

    Flash point est.
    34.32 ˚C

  • Synonyms

    • Cyclooctatetraene
    • 1,3,5,7-CYCLOOCTATETRAENE
    • 629-20-9
    • [8]Annulene
    • (8)Annulene
    • cycloocta-1,3,5,7-tetraene
    • AJ19R479CQ
    • NSC 5093
    • NSC-5093
    • EINECS 211-080-3
    • UN2358
    • CYCLOOCTATETRAENE [MI]
    • CHEBI:47034
    • COT
    • [8]-annulene
    • (8)annulene;cycloocta-1,3,5,7-tetraene
    • [8]annulene;cycloocta-1,3,5,7-tetraene
    • MFCD00004161
    • DTXSID9060867
    • UNII-AJ19R479CQ
    • 1,3,5,7-Cyclooctatetraene; Cyclooctatetraene; NSC 5093; [8]Annulene
    • Cyclooctatetraene, 98%
    • 1,5,7-Cyclooctatetraene
    • Cyclooctatetraene [UN2358] [Flammable liquid]
    • Cyclooctatetraene (French DOT)
    • Ciclooctatetraeno (Spanishn DOT)
    • DTXCID90210818
    • NSC5093
    • KDUIUFJBNGTBMD-DLMDZQPMSA-N
    • BBL027453
    • STK802308
    • AKOS015840921
    • AKOS025311186
    • FC52310
    • UN 2358
    • VS-08539
    • (1Z,3Z,5Z,7Z)-cycloocta-1,3,5,7-tetraene
    • 1,3,5,7-Cyclooctatetraene - Stabilised with 0.1% Hydroquinone
    • 211-080-3

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 46.65
    methanol 39.21
    isopropanol 35.75
    water 0.06
    ethyl acetate 236.05
    n-propanol 49.78
    acetone 236.85
    n-butanol 52.02
    acetonitrile 123.81
    DMF 299.5
    toluene 225.91
    isobutanol 36.36
    1,4-dioxane 350.38
    methyl acetate 187.99
    THF 716.68
    2-butanone 222.83
    n-pentanol 43.68
    sec-butanol 42.78
    n-hexane 109.35
    ethylene glycol 9.04
    NMP 597.3
    cyclohexane 187.42
    DMSO 310.19
    n-butyl acetate 296.35
    n-octanol 43.5
    chloroform 587.75
    n-propyl acetate 176.29
    acetic acid 88.91
    dichloromethane 603.65
    cyclohexanone 450.24
    propylene glycol 13.87
    isopropyl acetate 159.49
    DMAc 233.27
    2-ethoxyethanol 65.21
    isopentanol 50.12
    n-heptane 148.38
    ethyl formate 108.11
    1,2-dichloroethane 422.56
    n-hexanol 76.37
    2-methoxyethanol 93.07
    isobutyl acetate 130.05
    tetrachloromethane 145.66
    n-pentyl acetate 133.17
    transcutol 346.14
    n-heptanol 38.52
    ethylbenzene 115.87
    MIBK 137.72
    2-propoxyethanol 111.96
    tert-butanol 52.3
    MTBE 115.78
    2-butoxyethanol 67.2
    propionic acid 86.23
    o-xylene 129.42
    formic acid 17.51
    diethyl ether 224.45
    m-xylene 129.69
    p-xylene 135.45
    chlorobenzene 263.99
    dimethyl carbonate 100.05
    n-octane 42.11
    formamide 40.79
    cyclopentanone 660.57
    2-pentanone 218.09
    anisole 180.68
    cyclopentyl methyl ether 399.34
    gamma-butyrolactone 651.98
    1-methoxy-2-propanol 86.42
    pyridine 407.74
    3-pentanone 223.84
    furfural 415.76
    n-dodecane 24.83
    diethylene glycol 54.09
    diisopropyl ether 99.93
    tert-amyl alcohol 53.23
    acetylacetone 291.02
    n-hexadecane 29.61
    acetophenone 177.65
    methyl propionate 198.61
    isopentyl acetate 215.86
    trichloroethylene 680.69
    n-nonanol 45.66
    cyclohexanol 87.53
    benzyl alcohol 74.42
    2-ethylhexanol 91.2
    isooctanol 38.32
    dipropyl ether 343.49
    1,2-dichlorobenzene 252.73
    ethyl lactate 57.19
    propylene carbonate 326.2
    n-methylformamide 98.81
    2-pentanol 47.36
    n-pentane 68.83
    1-propoxy-2-propanol 124.17
    1-methoxy-2-propyl acetate 213.37
    2-(2-methoxypropoxy) propanol 96.16
    mesitylene 97.3
    ε-caprolactone 343.5
    p-cymene 110.65
    epichlorohydrin 487.59
    1,1,1-trichloroethane 390.34
    2-aminoethanol 19.84
    morpholine-4-carbaldehyde 377.44
    sulfolane 766.67
    2,2,4-trimethylpentane 29.93
    2-methyltetrahydrofuran 488.46
    n-hexyl acetate 155.87
    isooctane 27.42
    2-(2-butoxyethoxy)ethanol 113.92
    sec-butyl acetate 130.95
    tert-butyl acetate 178.68
    decalin 84.06
    glycerin 21.59
    diglyme 277.98
    acrylic acid 83.23
    isopropyl myristate 96.21
    n-butyric acid 124.63
    acetyl acetate 191.81
    di(2-ethylhexyl) phthalate 59.13
    ethyl propionate 176.77
    nitromethane 213.95
    1,2-diethoxyethane 285.68
    benzonitrile 158.04
    trioctyl phosphate 44.79
    1-bromopropane 294.88
    gamma-valerolactone 483.49
    n-decanol 37.25
    triethyl phosphate 114.06
    4-methyl-2-pentanol 35.06
    propionitrile 119.36
    vinylene carbonate 257.81
    1,1,2-trichlorotrifluoroethane 234.15
    DMS 162.86
    cumene 75.97
    2-octanol 32.83
    2-hexanone 178.46
    octyl acetate 96.7
    limonene 189.54
    1,2-dimethoxyethane 228.63
    ethyl orthosilicate 111.81
    tributyl phosphate 67.92
    diacetone alcohol 126.85
    N,N-dimethylaniline 128.19
    acrylonitrile 142.7
    aniline 126.13
    1,3-propanediol 30.65
    bromobenzene 345.65
    dibromomethane 457.27
    1,1,2,2-tetrachloroethane 509.59
    2-methyl-cyclohexyl acetate 178.28
    tetrabutyl urea 102.39
    diisobutyl methanol 83.29
    2-phenylethanol 88.28
    styrene 160.46
    dioctyl adipate 122.03
    dimethyl sulfate 183.34
    ethyl butyrate 283.49
    methyl lactate 65.45
    butyl lactate 69.02
    diethyl carbonate 160.94
    propanediol butyl ether 44.28
    triethyl orthoformate 179.75
    p-tert-butyltoluene 100.74
    methyl 4-tert-butylbenzoate 124.27
    morpholine 306.24
    tert-butylamine 46.66
    n-dodecanol 34.27
    dimethoxymethane 202.32
    ethylene carbonate 211.22
    cyrene 113.43
    2-ethoxyethyl acetate 158.64
    2-ethylhexyl acetate 216.72
    1,2,4-trichlorobenzene 277.9
    4-methylpyridine 321.57
    dibutyl ether 201.77
    2,6-dimethyl-4-heptanol 83.29
    DEF 267.71
    dimethyl isosorbide 284.23
    tetrachloroethylene 338.89
    eugenol 89.32
    triacetin 158.76
    span 80 90.97
    1,4-butanediol 14.53
    1,1-dichloroethane 307.55
    2-methyl-1-pentanol 45.79
    methyl formate 97.21
    2-methyl-1-butanol 46.43
    n-decane 40.33
    butyronitrile 112.64
    3,7-dimethyl-1-octanol 64.25
    1-chlorooctane 99.01
    1-chlorotetradecane 47.48
    n-nonane 44.96
    undecane 30.17
    tert-butylcyclohexane 62.99
    cyclooctane 95.19
    cyclopentanol 118.92
    tetrahydropyran 394.36
    tert-amyl methyl ether 117.69
    2,5,8-trioxanonane 205.49
    1-hexene 167.8
    2-isopropoxyethanol 57.08
    2,2,2-trifluoroethanol 39.52
    methyl butyrate 210.01

    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
Elaeagnus angustifolia flower absolute (China) Elaeagnus angustifolia L., fam. Elaeagnaceae 0.04%
Jasmine (China) 2a (headspace) 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 7.6%