8-Ocimenyl acetate, (3Z,6E)-

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  • Identifiers

    CAS number
    223705-77-9

    Molecular formula
    C12H18O2

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

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Fruity 84.53%
    Green 62.44%
    Sweet 51.88%
    Fresh 45.88%
    Tropical 44.04%
    Citrus 43.48%
    Herbal 40.31%
    Pear 37.28%
    Floral 32.44%
    Apple 31.55%

     

    Flavor
    Sweet 47.39%
    Green 46.06%
    Citrus 40.72%
    Fruity 37.14%
    Woody 35.31%
    Herbal 35.31%
    Spicy 35.21%
    Floral 35.06%
    Lavender 34.59%
    Tropical 34.08%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    8.77 (weak base)

    Molecular weight
    194.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    247°C

    Flash point

    • 108.94 ˚C est.

    Solubility expt.

    • Insoluble in water
    • soluble (in ethanol)

  • Synonyms

    • (3Z,6E)-8-Ocimenyl acetate
    • 8-ocimenyl acetate
    • UNII-C4QPK0FX2T
    • C4QPK0FX2T
    • 8-Ocimenyl acetate, (3Z,6E)-
    • 223705-77-9
    • FEMA No. 3886, (3Z,6E)-
    • 8-Ocimen-1-yl acetate
    • UNII-W2V2V624KM
    • 8-Ocimenyl acetate [FHFI]
    • [(2E,5Z)-2,6-dimethylocta-2,5,7-trienyl] acetate
    • FEMA No. 3886
    • W2V2V624KM
    • 2,5,7-Octatrien-1-ol, 2,6-dimethyl-, acetate, (2E,5Z)-
    • 2,5,7-Octatrien-1-ol, 2,6-dimethyl-, 1-acetate, (2E,5Z)-
    • 2,5,7-Octatrien-1-ol, 2,6-dimethyl-, acetate
    • 197098-61-6
    • 2,5,7-Octatrien-1-ol, 2,6-dimethyl-, 1-acetate
    • CHEBI:231288
    • RNKUOBQYBVPNSU-BDLVGCLISA-N
    • Q27275184

  • Applications

    8-Ocimenyl acetate, (3Z,6E)- (CAS 223705-77-9) is an ester commonly used in the fragrance industry; in practice it serves as a fragrance ingredient and can act as a fixative in perfume formulations and cosmetic products; it is also evaluated for use in household products with fresh, green notes; additionally, it may function as a precursor or intermediate in the synthesis of other aroma compounds; some coatings and inks applications may employ it as a fragrance additive in finishes or packaging, subject to regulatory and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 530.85
    methanol 452.36
    isopropanol 440.69
    water 0.36
    ethyl acetate 336.17
    n-propanol 367.33
    acetone 263.24
    n-butanol 360.79
    acetonitrile 217.92
    DMF 292.94
    toluene 193.19
    isobutanol 252.78
    1,4-dioxane 673.94
    methyl acetate 318.99
    THF 613.37
    2-butanone 347.04
    n-pentanol 324.35
    sec-butanol 437.31
    n-hexane 42.29
    ethylene glycol 47.33
    NMP 224.26
    cyclohexane 40.1
    DMSO 293.05
    n-butyl acetate 209.44
    n-octanol 111.03
    chloroform 759.75
    n-propyl acetate 195.45
    acetic acid 186.14
    dichloromethane 569.54
    cyclohexanone 306.58
    propylene glycol 162.11
    isopropyl acetate 189.83
    DMAc 486.36
    2-ethoxyethanol 402.38
    isopentanol 300.38
    n-heptane 17.22
    ethyl formate 131.28
    1,2-dichloroethane 297.48
    n-hexanol 292.52
    2-methoxyethanol 471.81
    isobutyl acetate 135.86
    tetrachloromethane 72.97
    n-pentyl acetate 113.03
    transcutol 1069.08
    n-heptanol 100.13
    ethylbenzene 139.79
    MIBK 162.4
    2-propoxyethanol 403.6
    tert-butanol 558.45
    MTBE 416.83
    2-butoxyethanol 181.63
    propionic acid 179.81
    o-xylene 128.38
    formic acid 59.8
    diethyl ether 353.14
    m-xylene 128.31
    p-xylene 165.43
    chlorobenzene 161.02
    dimethyl carbonate 66.53
    n-octane 8.0
    formamide 95.07
    cyclopentanone 262.54
    2-pentanone 233.52
    anisole 281.93
    cyclopentyl methyl ether 253.84
    gamma-butyrolactone 244.29
    1-methoxy-2-propanol 397.38
    pyridine 365.03
    3-pentanone 180.77
    furfural 274.61
    n-dodecane 7.4
    diethylene glycol 220.96
    diisopropyl ether 86.88
    tert-amyl alcohol 505.67
    acetylacetone 204.38
    n-hexadecane 8.4
    acetophenone 209.61
    methyl propionate 202.21
    isopentyl acetate 205.71
    trichloroethylene 542.28
    n-nonanol 100.27
    cyclohexanol 249.29
    benzyl alcohol 221.4
    2-ethylhexanol 155.01
    isooctanol 84.36
    dipropyl ether 130.81
    1,2-dichlorobenzene 152.47
    ethyl lactate 101.16
    propylene carbonate 161.51
    n-methylformamide 126.92
    2-pentanol 273.45
    n-pentane 27.13
    1-propoxy-2-propanol 272.27
    1-methoxy-2-propyl acetate 223.09
    2-(2-methoxypropoxy) propanol 252.11
    mesitylene 73.34
    ε-caprolactone 301.97
    p-cymene 63.1
    epichlorohydrin 434.33
    1,1,1-trichloroethane 312.94
    2-aminoethanol 161.05
    morpholine-4-carbaldehyde 380.38
    sulfolane 250.32
    2,2,4-trimethylpentane 24.36
    2-methyltetrahydrofuran 516.09
    n-hexyl acetate 188.38
    isooctane 15.51
    2-(2-butoxyethoxy)ethanol 318.48
    sec-butyl acetate 165.39
    tert-butyl acetate 212.55
    decalin 34.0
    glycerin 150.18
    diglyme 485.11
    acrylic acid 116.71
    isopropyl myristate 77.88
    n-butyric acid 260.24
    acetyl acetate 161.89
    di(2-ethylhexyl) phthalate 87.79
    ethyl propionate 175.09
    nitromethane 225.26
    1,2-diethoxyethane 331.45
    benzonitrile 186.28
    trioctyl phosphate 51.78
    1-bromopropane 247.47
    gamma-valerolactone 394.2
    n-decanol 73.8
    triethyl phosphate 84.14
    4-methyl-2-pentanol 144.82
    propionitrile 206.63
    vinylene carbonate 151.78
    1,1,2-trichlorotrifluoroethane 304.69
    DMS 144.06
    cumene 93.57
    2-octanol 73.96
    2-hexanone 221.4
    octyl acetate 97.89
    limonene 96.54
    1,2-dimethoxyethane 549.54
    ethyl orthosilicate 89.24
    tributyl phosphate 71.22
    diacetone alcohol 255.64
    N,N-dimethylaniline 191.58
    acrylonitrile 196.65
    aniline 223.6
    1,3-propanediol 243.64
    bromobenzene 170.35
    dibromomethane 392.74
    1,1,2,2-tetrachloroethane 533.36
    2-methyl-cyclohexyl acetate 158.48
    tetrabutyl urea 90.61
    diisobutyl methanol 80.84
    2-phenylethanol 195.35
    styrene 166.7
    dioctyl adipate 119.79
    dimethyl sulfate 98.03
    ethyl butyrate 160.94
    methyl lactate 96.37
    butyl lactate 106.27
    diethyl carbonate 115.12
    propanediol butyl ether 202.33
    triethyl orthoformate 121.26
    p-tert-butyltoluene 61.19
    methyl 4-tert-butylbenzoate 161.14
    morpholine 781.69
    tert-butylamine 321.15
    n-dodecanol 56.12
    dimethoxymethane 234.27
    ethylene carbonate 125.38
    cyrene 185.03
    2-ethoxyethyl acetate 187.26
    2-ethylhexyl acetate 161.4
    1,2,4-trichlorobenzene 200.93
    4-methylpyridine 399.33
    dibutyl ether 133.62
    2,6-dimethyl-4-heptanol 80.84
    DEF 259.71
    dimethyl isosorbide 323.29
    tetrachloroethylene 273.5
    eugenol 172.64
    triacetin 188.76
    span 80 193.84
    1,4-butanediol 115.8
    1,1-dichloroethane 382.67
    2-methyl-1-pentanol 292.08
    methyl formate 78.6
    2-methyl-1-butanol 294.74
    n-decane 13.37
    butyronitrile 239.91
    3,7-dimethyl-1-octanol 125.71
    1-chlorooctane 64.12
    1-chlorotetradecane 25.15
    n-nonane 12.23
    undecane 9.54
    tert-butylcyclohexane 37.47
    cyclooctane 13.2
    cyclopentanol 189.06
    tetrahydropyran 550.46
    tert-amyl methyl ether 313.06
    2,5,8-trioxanonane 370.04
    1-hexene 184.19
    2-isopropoxyethanol 294.28
    2,2,2-trifluoroethanol 51.82
    methyl butyrate 223.15

    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