(1S,4R,5R)-1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octan-5-yl acetate

Overview IFRA Botanical Request a quote

  • Identifiers

    Molecular formula
    C12H20O3

    SMILES
    CC(=O)OC1CC2(CCC1C(O2)(C)C)C

  • Odor profile

    Herbal 67.54%
    Mint 52.52%
    Fresh 49.84%
    Woody 48.5%
    Floral 42.75%
    Fruity 41.69%
    Pine 36.21%
    Camphoreous 36.09%
    Cooling 34.59%
    Sweet 34.5%

    Scent© AI

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    9.18 (weak base)

    Molecular weight
    212.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    243°C

    Flash point est.
    102.71 ˚C

  • Synonyms

    • LUYHJKNQBUWCNY-UHFFFAOYSA-N
    • 1,3,3-trimethyl-2-oxabicyclo[2,2,2]oct-5-yl acetate
    • (1S,4R,5R)-1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octan-5-yl acetate
    • 2-Oxabicyclo[2.2.2]octan-5-ol, 1,3,3-trimethyl-, 5-acetate, (1R,4S,5R)-rel-
    • 2-Oxabicyclo[2.2.2]octan-5-ol, 1,3,3-trimethyl-, acetate, (1.alpha.,4.alpha.,5.beta.)-
    • 2-Oxabicyclo[2.2.2]octan-5-ol, 1,3,3-trimethyl-, acetate, (1R,4S,5R)-rel-
    • 2-Oxabicyclo[2.2.2]octan-5-ol, 1,3,3-trimethyl-, acetate, (1.alpha.,4.alpha.,5.beta.)-(.+/-.)-

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 65.11
    methanol 188.15
    isopropanol 42.21
    water 30.26
    ethyl acetate 189.19
    n-propanol 55.6
    acetone 171.98
    n-butanol 39.51
    acetonitrile 288.51
    DMF 307.82
    toluene 132.76
    isobutanol 41.3
    1,4-dioxane 380.81
    methyl acetate 229.09
    THF 411.12
    2-butanone 113.16
    n-pentanol 27.49
    sec-butanol 38.85
    n-hexane 6.16
    ethylene glycol 56.59
    NMP 601.26
    cyclohexane 25.41
    DMSO 170.09
    n-butyl acetate 104.24
    n-octanol 51.32
    chloroform 804.1
    n-propyl acetate 90.88
    acetic acid 333.65
    dichloromethane 678.46
    cyclohexanone 283.79
    propylene glycol 54.97
    isopropyl acetate 86.42
    DMAc 322.53
    2-ethoxyethanol 60.94
    isopentanol 33.34
    n-heptane 7.29
    ethyl formate 178.16
    1,2-dichloroethane 226.0
    n-hexanol 57.19
    2-methoxyethanol 153.42
    isobutyl acetate 63.13
    tetrachloromethane 86.34
    n-pentyl acetate 82.88
    transcutol 378.14
    n-heptanol 35.9
    ethylbenzene 54.38
    MIBK 50.49
    2-propoxyethanol 149.56
    tert-butanol 52.17
    MTBE 39.47
    2-butoxyethanol 79.1
    propionic acid 181.79
    o-xylene 95.75
    formic acid 232.18
    diethyl ether 55.63
    m-xylene 93.65
    p-xylene 88.45
    chlorobenzene 222.18
    dimethyl carbonate 131.65
    n-octane 3.82
    formamide 251.28
    cyclopentanone 321.86
    2-pentanone 71.87
    anisole 116.21
    cyclopentyl methyl ether 148.74
    gamma-butyrolactone 615.62
    1-methoxy-2-propanol 89.63
    pyridine 305.94
    3-pentanone 86.82
    furfural 594.1
    n-dodecane 4.87
    diethylene glycol 157.58
    diisopropyl ether 19.59
    tert-amyl alcohol 42.23
    acetylacetone 182.73
    n-hexadecane 5.7
    acetophenone 141.72
    methyl propionate 172.37
    isopentyl acetate 85.33
    trichloroethylene 623.74
    n-nonanol 47.0
    cyclohexanol 89.74
    benzyl alcohol 100.76
    2-ethylhexanol 40.51
    isooctanol 29.85
    dipropyl ether 45.72
    1,2-dichlorobenzene 214.66
    ethyl lactate 70.32
    propylene carbonate 367.44
    n-methylformamide 239.6
    2-pentanol 23.54
    n-pentane 6.53
    1-propoxy-2-propanol 86.98
    1-methoxy-2-propyl acetate 149.04
    2-(2-methoxypropoxy) propanol 120.15
    mesitylene 49.05
    ε-caprolactone 334.09
    p-cymene 42.51
    epichlorohydrin 402.79
    1,1,1-trichloroethane 237.55
    2-aminoethanol 75.13
    morpholine-4-carbaldehyde 529.11
    sulfolane 445.75
    2,2,4-trimethylpentane 5.12
    2-methyltetrahydrofuran 222.95
    n-hexyl acetate 141.97
    isooctane 3.22
    2-(2-butoxyethoxy)ethanol 143.47
    sec-butyl acetate 57.87
    tert-butyl acetate 77.03
    decalin 12.87
    glycerin 96.79
    diglyme 261.63
    acrylic acid 217.99
    isopropyl myristate 54.83
    n-butyric acid 147.49
    acetyl acetate 229.36
    di(2-ethylhexyl) phthalate 75.86
    ethyl propionate 104.1
    nitromethane 636.06
    1,2-diethoxyethane 92.72
    benzonitrile 198.34
    trioctyl phosphate 48.9
    1-bromopropane 82.06
    gamma-valerolactone 568.29
    n-decanol 34.49
    triethyl phosphate 68.45
    4-methyl-2-pentanol 19.37
    propionitrile 135.35
    vinylene carbonate 442.05
    1,1,2-trichlorotrifluoroethane 301.27
    DMS 204.6
    cumene 40.73
    2-octanol 27.07
    2-hexanone 56.55
    octyl acetate 75.43
    limonene 50.04
    1,2-dimethoxyethane 144.74
    ethyl orthosilicate 58.12
    tributyl phosphate 65.6
    diacetone alcohol 79.95
    N,N-dimethylaniline 80.22
    acrylonitrile 222.68
    aniline 147.16
    1,3-propanediol 69.46
    bromobenzene 223.45
    dibromomethane 322.88
    1,1,2,2-tetrachloroethane 395.72
    2-methyl-cyclohexyl acetate 93.91
    tetrabutyl urea 82.65
    diisobutyl methanol 23.61
    2-phenylethanol 120.16
    styrene 64.89
    dioctyl adipate 91.81
    dimethyl sulfate 191.76
    ethyl butyrate 89.61
    methyl lactate 105.99
    butyl lactate 80.49
    diethyl carbonate 87.97
    propanediol butyl ether 89.17
    triethyl orthoformate 73.56
    p-tert-butyltoluene 38.45
    methyl 4-tert-butylbenzoate 132.57
    morpholine 293.12
    tert-butylamine 33.71
    n-dodecanol 26.44
    dimethoxymethane 173.54
    ethylene carbonate 331.82
    cyrene 152.08
    2-ethoxyethyl acetate 140.6
    2-ethylhexyl acetate 79.96
    1,2,4-trichlorobenzene 265.78
    4-methylpyridine 295.32
    dibutyl ether 46.56
    2,6-dimethyl-4-heptanol 23.61
    DEF 131.02
    dimethyl isosorbide 260.6
    tetrachloroethylene 274.82
    eugenol 130.07
    triacetin 205.95
    span 80 115.12
    1,4-butanediol 28.57
    1,1-dichloroethane 211.16
    2-methyl-1-pentanol 29.05
    methyl formate 271.95
    2-methyl-1-butanol 36.79
    n-decane 7.87
    butyronitrile 97.72
    3,7-dimethyl-1-octanol 46.66
    1-chlorooctane 33.95
    1-chlorotetradecane 16.3
    n-nonane 6.99
    undecane 6.0
    tert-butylcyclohexane 9.44
    cyclooctane 8.85
    cyclopentanol 114.89
    tetrahydropyran 192.18
    tert-amyl methyl ether 39.62
    2,5,8-trioxanonane 200.13
    1-hexene 19.26
    2-isopropoxyethanol 44.02
    2,2,2-trifluoroethanol 201.35
    methyl butyrate 113.98

    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
Eucalyptus globulus (Spain) 1 8016-26-0 Eucalyptus globulus Labill., fam. Myrtaceae 0.08%