Oplopanone

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    1911-78-0

    Molecular formula
    C15H26O2

    SMILES
    CC(C)[C@@H]1CC[C@@]([C@H]2[C@H]1[C@H](CC2)C(=O)C)(C)O

    Retention indicies (RI)

    • DB5: 1733.67

  • Odor profile

    Woody 72.17%
    Herbal 71.45%
    Mint 63.01%
    Floral 52.61%
    Camphoreous 50.87%
    Cooling 46.09%
    Fresh 43.52%
    Pine 43.14%
    Spicy 42.16%
    Balsamic 40.43%

    Scent© AI

  • Properties

    XLogP3-AA
    2.6

    Molecular weight
    238.37 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    327°C

    Flash point est.
    137.76 ˚C

  • Synonyms

    • Oplopanone
    • 1911-78-0
    • Oplopanon
    • (-)-Oplopanone
    • 1-[[(1S,3AALPHA,7ABETA)-OCTAHYDRO-4BETA-HYDROXY-4-METHYL-7BETA-ISOPROPYL-1H-INDEN]-1-YL]ETHANONE
    • 1-[(1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone
    • DTXSID80172633
    • 1-((1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl)ethanone
    • 10alpha-Hydroxyoplopan-4-one
    • 10I+--Hydroxyoplopan-4-one
    • CHEMBL4097977
    • DTXCID0095124
    • SCHEMBL25463571
    • HY-N3129
    • AKOS040762149
    • DA-69424
    • FS-10529
    • (-)-Oplopanone; 10-Hydroxyoplopan-4-one
    • CS-0023324
    • 1-((1S,3AR,4R,7S,7aS)-4-hydroxy-7-isopropyl-4-methyloctahydro-1H-inden-1-yl)ethan-1-one
    • 1-((1s,3ar,4r,7s,7as)-4-hydroxy-7-isopropyl-4-methyloctahydro-1h-inden-1-yl)ethanone
    • 1-[(1S,3AR,4R,7S,7AS)-4-HYDROXY-7-ISOPROPYL-4-METHYL-OCTAHYDROINDEN-1-YL]ETHANONE

  • Applications

    Oplopanone (CAS 1911-78-0) is a plant-derived sesquiterpenoid ketone reported from Oplopanax species; in research settings it is used primarily as an analytical reference standard (LC–MS/NMR) for phytochemical and herbal quality control, as a chemomarker for chemical and chemotaxonomic profiling, and as a lead scaffold for in vitro/in silico pharmacology screens including anti-inflammatory, antibacterial, antioxidant, and cytotoxic assessments; it enables bioassay-guided fractionation, structure–activity relationship (SAR) exploration and derivative optimization, is investigated as a structural template for potential crop-protection agents (insect antifeedant/developmental inhibitors and antifungal leads) and as a chemical probe for target binding and docking; it is also employed for spectral comparison and metabolomics profiling; there are no approved therapeutic indications, and its use is chiefly research-focused, including synthesis/semisynthesis of analogs to enhance solubility, stability, and target selectivity.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 313.77
    methanol 550.34
    isopropanol 316.41
    water 3.42
    ethyl acetate 233.71
    n-propanol 252.4
    acetone 399.91
    n-butanol 232.25
    acetonitrile 295.78
    DMF 452.43
    toluene 248.12
    isobutanol 194.92
    1,4-dioxane 764.74
    methyl acetate 241.89
    THF 1269.4
    2-butanone 280.29
    n-pentanol 99.13
    sec-butanol 162.14
    n-hexane 8.53
    ethylene glycol 65.22
    NMP 366.31
    cyclohexane 35.38
    DMSO 309.95
    n-butyl acetate 198.25
    n-octanol 92.39
    chloroform 830.91
    n-propyl acetate 134.06
    acetic acid 240.9
    dichloromethane 647.45
    cyclohexanone 483.77
    propylene glycol 104.91
    isopropyl acetate 192.11
    DMAc 280.3
    2-ethoxyethanol 148.06
    isopentanol 185.99
    n-heptane 11.89
    ethyl formate 190.95
    1,2-dichloroethane 271.92
    n-hexanol 182.46
    2-methoxyethanol 373.45
    isobutyl acetate 121.92
    tetrachloromethane 101.72
    n-pentyl acetate 143.37
    transcutol 558.69
    n-heptanol 94.02
    ethylbenzene 93.53
    MIBK 159.07
    2-propoxyethanol 329.26
    tert-butanol 298.65
    MTBE 172.65
    2-butoxyethanol 179.59
    propionic acid 177.65
    o-xylene 126.15
    formic acid 95.75
    diethyl ether 188.88
    m-xylene 159.84
    p-xylene 132.85
    chlorobenzene 273.09
    dimethyl carbonate 103.38
    n-octane 7.06
    formamide 138.26
    cyclopentanone 631.36
    2-pentanone 223.03
    anisole 182.13
    cyclopentyl methyl ether 297.42
    gamma-butyrolactone 635.51
    1-methoxy-2-propanol 324.46
    pyridine 489.02
    3-pentanone 147.46
    furfural 482.25
    n-dodecane 7.38
    diethylene glycol 245.71
    diisopropyl ether 63.27
    tert-amyl alcohol 138.28
    acetylacetone 298.55
    n-hexadecane 8.76
    acetophenone 174.69
    methyl propionate 170.5
    isopentyl acetate 199.69
    trichloroethylene 570.29
    n-nonanol 82.92
    cyclohexanol 204.8
    benzyl alcohol 164.79
    2-ethylhexanol 91.0
    isooctanol 78.66
    dipropyl ether 100.1
    1,2-dichlorobenzene 218.6
    ethyl lactate 81.5
    propylene carbonate 330.96
    n-methylformamide 252.75
    2-pentanol 129.89
    n-pentane 13.14
    1-propoxy-2-propanol 214.6
    1-methoxy-2-propyl acetate 232.91
    2-(2-methoxypropoxy) propanol 175.65
    mesitylene 96.81
    ε-caprolactone 362.42
    p-cymene 71.5
    epichlorohydrin 559.85
    1,1,1-trichloroethane 307.51
    2-aminoethanol 133.94
    morpholine-4-carbaldehyde 461.02
    sulfolane 458.2
    2,2,4-trimethylpentane 10.05
    2-methyltetrahydrofuran 498.57
    n-hexyl acetate 204.42
    isooctane 9.6
    2-(2-butoxyethoxy)ethanol 225.95
    sec-butyl acetate 106.15
    tert-butyl acetate 186.36
    decalin 17.58
    glycerin 152.51
    diglyme 390.81
    acrylic acid 161.4
    isopropyl myristate 86.08
    n-butyric acid 279.24
    acetyl acetate 212.99
    di(2-ethylhexyl) phthalate 101.82
    ethyl propionate 114.82
    nitromethane 403.93
    1,2-diethoxyethane 197.67
    benzonitrile 258.46
    trioctyl phosphate 74.99
    1-bromopropane 163.24
    gamma-valerolactone 706.23
    n-decanol 63.89
    triethyl phosphate 74.12
    4-methyl-2-pentanol 88.49
    propionitrile 239.24
    vinylene carbonate 332.94
    1,1,2-trichlorotrifluoroethane 286.84
    DMS 164.99
    cumene 63.56
    2-octanol 67.34
    2-hexanone 126.42
    octyl acetate 102.86
    limonene 86.3
    1,2-dimethoxyethane 305.98
    ethyl orthosilicate 71.48
    tributyl phosphate 80.62
    diacetone alcohol 193.11
    N,N-dimethylaniline 114.98
    acrylonitrile 279.04
    aniline 245.61
    1,3-propanediol 225.09
    bromobenzene 280.23
    dibromomethane 372.19
    1,1,2,2-tetrachloroethane 408.7
    2-methyl-cyclohexyl acetate 140.67
    tetrabutyl urea 99.95
    diisobutyl methanol 67.28
    2-phenylethanol 199.09
    styrene 110.11
    dioctyl adipate 117.36
    dimethyl sulfate 142.08
    ethyl butyrate 130.41
    methyl lactate 123.88
    butyl lactate 132.0
    diethyl carbonate 95.68
    propanediol butyl ether 168.6
    triethyl orthoformate 105.72
    p-tert-butyltoluene 73.27
    methyl 4-tert-butylbenzoate 167.79
    morpholine 631.1
    tert-butylamine 166.69
    n-dodecanol 49.9
    dimethoxymethane 356.87
    ethylene carbonate 285.39
    cyrene 178.04
    2-ethoxyethyl acetate 201.76
    2-ethylhexyl acetate 151.58
    1,2,4-trichlorobenzene 257.59
    4-methylpyridine 440.58
    dibutyl ether 92.75
    2,6-dimethyl-4-heptanol 67.28
    DEF 183.42
    dimethyl isosorbide 316.58
    tetrachloroethylene 268.42
    eugenol 163.14
    triacetin 188.89
    span 80 173.65
    1,4-butanediol 66.43
    1,1-dichloroethane 316.78
    2-methyl-1-pentanol 94.19
    methyl formate 227.77
    2-methyl-1-butanol 144.49
    n-decane 12.64
    butyronitrile 244.53
    3,7-dimethyl-1-octanol 98.82
    1-chlorooctane 56.18
    1-chlorotetradecane 24.0
    n-nonane 11.03
    undecane 9.4
    tert-butylcyclohexane 15.36
    cyclooctane 12.32
    cyclopentanol 269.39
    tetrahydropyran 555.59
    tert-amyl methyl ether 96.65
    2,5,8-trioxanonane 267.18
    1-hexene 39.32
    2-isopropoxyethanol 117.15
    2,2,2-trifluoroethanol 102.85
    methyl butyrate 144.79

    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
Port Orford Cedarwood Chamaecyparis lawsoniana (A. Murray) Parl., fam. Cupressaceae 0.7%
Chamaecyparis pisifera Chameacyparis pisifera (Sieb. et Zucc.) Endl. var. filifera, Cupressaceae 1.2%
Pinus sylvestris (Greece) 8023-99-2 Pinus sylvestris L. (Scotch pine), fam. Pinaceae 2.8%
Lantana indica leaf (India) Lantana indica Roxb., fam. Verbenaceae 1.1%
Pinus sylvestris 8 8023-99-2 Pinus sylvestris L. (Scotch pine), fam. Pinaceae 0.05%
Pinus sylvestris (Lithuania) 8023-99-2 Pinus sylvestris L. (Scotch pine), fam. Pinaceae 0.05%
Homalomena aromatica rhizome (India) Homalomena aromatica Schott. (Calla aromatica), fam. Araceae 0.4%
Satureja boliviana (Argentina) Satureja boliviana Briq. (Micromeria boliviana Benth.), fam. Lamiaceae 0.1%