1-(Acetyloxy)-1,2-dihydroobacunoic acid eta-lactone

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  • Identifiers

    Molecular formula
    C28H34O9

    SMILES
    CC(=O)OC1CC(=O)OC(C2C1(C3CCC4(C(OC(=O)C5C4(C3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 39.47%
    Odorless 34.25%
    Spicy 29.34%
    Mint 28.75%
    Sweet 28.45%
    Herbal 25.55%
    Tobacco 24.07%
    Nutty 21.7%
    Lactonic 21.23%
    Fresh 20.51%

     

    Flavor
    Bitter 89.87%
    Cedarleaf 21.85%
    Ripe apricot 20.98%
    Red fruit 20.71%
    Parsley 20.02%
    Sweet-like 19.95%
    Naphthalic 19.4%
    Lovage 19.28%
    Old wood 19.27%
    Fir 19.25%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    5.02 (weak acid)

    Molecular weight
    514.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    352°C

    Flash point

    • 177.93 ˚C est.

  • Synonyms

    • NSC297134
    • 1-(Acetyloxy)-1,2-dihydroobacunoic acid eta-lactone
    • MFCD00075979
    • 1-(Acetyloxy)-1,2-dihydroobacunoic acid .epislon.-lactone
    • Obacunoic acid, 1-(acetyloxy)-1,2-dihydro-, eta-lactone
    • orb1303925
    • DTXSID50909978
    • AKOS032962050
    • EBC-615880
    • AS-15250
    • [(1R,2R,4S,7S,8S,11R,12R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.0^{2,4.0^{2,8.0^{12,18]icosan-13-yl] acetate
    • [7-(3-furyl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate
    • 7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.0^{2,4}.0^{2,8}.0^{12,18}]icosan-13-yl acetate
    • 8-(Furan-3-yl)-1,1,5a,7a,11b-pentamethyl-3,10,12-trioxohexadecahydrooxireno[4',5']pyrano[4',3':5,6]naphtho[2,1-c]oxepin-5-yl acetate
    • Nomilin

  • Applications

    1-(Acetyloxy)-1,2-dihydroobacunoic acid eta-lactone is typically regarded as an intermediate for organic synthesis and lactone/ester derivatives. In practice, it may be used as a building block in the production of compounds related to fragrances for perfumery and cosmetics; it may also function as a solvent or processing aid in coatings, inks, and adhesives; it has potential as a plasticizer or softening agent for certain polymers; and it may serve as a precursor for specialty polymers or other intermediate products, depending on regulatory requirements and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.58
    methanol 10.68
    isopropanol 1.26
    water 0.07
    ethyl acetate 14.01
    n-propanol 3.14
    acetone 48.55
    n-butanol 1.64
    acetonitrile 49.04
    DMF 95.64
    toluene 4.54
    isobutanol 1.77
    1,4-dioxane 35.25
    methyl acetate 28.45
    THF 56.9
    2-butanone 23.69
    n-pentanol 2.09
    sec-butanol 1.13
    n-hexane 0.05
    ethylene glycol 4.81
    NMP 184.4
    cyclohexane 0.14
    DMSO 116.9
    n-butyl acetate 5.91
    n-octanol 0.84
    chloroform 62.59
    n-propyl acetate 9.77
    acetic acid 79.67
    dichloromethane 62.66
    cyclohexanone 35.7
    propylene glycol 3.25
    isopropyl acetate 6.58
    DMAc 112.24
    2-ethoxyethanol 15.37
    isopentanol 1.39
    n-heptane 0.04
    ethyl formate 17.33
    1,2-dichloroethane 25.33
    n-hexanol 1.5
    2-methoxyethanol 23.63
    isobutyl acetate 5.87
    tetrachloromethane 3.7
    n-pentyl acetate 4.68
    transcutol 11.71
    n-heptanol 1.23
    ethylbenzene 1.52
    MIBK 6.03
    2-propoxyethanol 17.67
    tert-butanol 1.33
    MTBE 1.57
    2-butoxyethanol 9.03
    propionic acid 17.56
    o-xylene 2.09
    formic acid 46.28
    diethyl ether 2.88
    m-xylene 1.98
    p-xylene 2.63
    chlorobenzene 12.48
    dimethyl carbonate 27.44
    n-octane 0.02
    formamide 59.64
    cyclopentanone 78.76
    2-pentanone 11.48
    anisole 7.89
    cyclopentyl methyl ether 7.54
    gamma-butyrolactone 116.39
    1-methoxy-2-propanol 11.45
    pyridine 52.4
    3-pentanone 11.38
    furfural 107.31
    n-dodecane 0.03
    diethylene glycol 19.53
    diisopropyl ether 0.53
    tert-amyl alcohol 1.24
    acetylacetone 33.19
    n-hexadecane 0.03
    acetophenone 16.36
    methyl propionate 19.65
    isopentyl acetate 5.28
    trichloroethylene 89.35
    n-nonanol 1.01
    cyclohexanol 1.8
    benzyl alcohol 9.79
    2-ethylhexanol 0.99
    isooctanol 1.06
    dipropyl ether 1.54
    1,2-dichlorobenzene 12.03
    ethyl lactate 8.69
    propylene carbonate 38.67
    n-methylformamide 55.54
    2-pentanol 0.62
    n-pentane 0.04
    1-propoxy-2-propanol 7.26
    1-methoxy-2-propyl acetate 12.51
    2-(2-methoxypropoxy) propanol 9.62
    mesitylene 0.89
    ε-caprolactone 31.16
    p-cymene 0.93
    epichlorohydrin 88.01
    1,1,1-trichloroethane 17.17
    2-aminoethanol 6.62
    morpholine-4-carbaldehyde 99.86
    sulfolane 130.14
    2,2,4-trimethylpentane 0.04
    2-methyltetrahydrofuran 15.95
    n-hexyl acetate 4.78
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 9.48
    sec-butyl acetate 4.67
    tert-butyl acetate 5.95
    decalin 0.1
    glycerin 10.98
    diglyme 21.67
    acrylic acid 37.26
    isopropyl myristate 1.54
    n-butyric acid 12.82
    acetyl acetate 23.12
    di(2-ethylhexyl) phthalate 5.56
    ethyl propionate 8.53
    nitromethane 217.27
    1,2-diethoxyethane 3.75
    benzonitrile 17.76
    trioctyl phosphate 2.46
    1-bromopropane 4.22
    gamma-valerolactone 131.03
    n-decanol 0.65
    triethyl phosphate 4.28
    4-methyl-2-pentanol 0.62
    propionitrile 15.76
    vinylene carbonate 56.21
    1,1,2-trichlorotrifluoroethane 72.15
    DMS 10.97
    cumene 0.92
    2-octanol 0.51
    2-hexanone 9.83
    octyl acetate 2.78
    limonene 1.08
    1,2-dimethoxyethane 23.63
    ethyl orthosilicate 3.14
    tributyl phosphate 2.53
    diacetone alcohol 9.95
    N,N-dimethylaniline 4.52
    acrylonitrile 41.27
    aniline 8.03
    1,3-propanediol 6.0
    bromobenzene 12.19
    dibromomethane 24.36
    1,1,2,2-tetrachloroethane 41.19
    2-methyl-cyclohexyl acetate 6.65
    tetrabutyl urea 4.59
    diisobutyl methanol 0.48
    2-phenylethanol 9.06
    styrene 2.37
    dioctyl adipate 5.13
    dimethyl sulfate 55.64
    ethyl butyrate 5.42
    methyl lactate 17.68
    butyl lactate 5.3
    diethyl carbonate 5.29
    propanediol butyl ether 5.74
    triethyl orthoformate 4.04
    p-tert-butyltoluene 0.76
    methyl 4-tert-butylbenzoate 9.99
    morpholine 31.95
    tert-butylamine 0.44
    n-dodecanol 0.42
    dimethoxymethane 35.65
    ethylene carbonate 34.4
    cyrene 32.45
    2-ethoxyethyl acetate 11.22
    2-ethylhexyl acetate 4.29
    1,2,4-trichlorobenzene 20.75
    4-methylpyridine 28.78
    dibutyl ether 0.68
    2,6-dimethyl-4-heptanol 0.48
    DEF 17.7
    dimethyl isosorbide 23.23
    tetrachloroethylene 26.19
    eugenol 12.35
    triacetin 12.21
    span 80 7.33
    1,4-butanediol 3.94
    1,1-dichloroethane 14.98
    2-methyl-1-pentanol 1.86
    methyl formate 54.79
    2-methyl-1-butanol 1.47
    n-decane 0.04
    butyronitrile 8.29
    3,7-dimethyl-1-octanol 0.84
    1-chlorooctane 0.41
    1-chlorotetradecane 0.17
    n-nonane 0.03
    undecane 0.03
    tert-butylcyclohexane 0.07
    cyclooctane 0.04
    cyclopentanol 4.66
    tetrahydropyran 9.74
    tert-amyl methyl ether 1.56
    2,5,8-trioxanonane 17.07
    1-hexene 0.38
    2-isopropoxyethanol 8.61
    2,2,2-trifluoroethanol 36.64
    methyl butyrate 10.97

    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