4,6,8a-Trimethyl-3,4,4a,5,8,8a-hexahydronaphthalen-1(2H)-one

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  • Identifiers

    CAS number
    870514-96-8

    Molecular formula
    C13H20O

    SMILES
    CC1CCC(=O)C2(C1CC(=CC2)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 63.34%
    Herbal 51.16%
    Fruity 48.36%
    Fresh 43.35%
    Spicy 41.98%
    Mint 37.09%
    Cedar 33.31%
    Tobacco 32.48%
    Citrus 31.7%
    Camphoreous 31.69%

     

    Flavor
    Minty 43.76%
    Spicy 30.77%
    Camphor 30.54%
    Herbal 29.75%
    Woody 28.88%
    Mint 26.42%
    Fresh 25.95%
    Spice 25.68%
    Medicinal 22.62%
    Herb 22.6%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    8.92 (weak base)

    Molecular weight
    192.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    287°C

    Flash point

    • 105.08 ˚C est.

  • Synonyms

    • 870514-96-8
    • 4,6,8a-Trimethyl-3,4,4a,5,8,8a-hexahydronaphthalen-1(2H)-one
    • SCHEMBL901277
    • DTXSID70547472
    • 4,6,8a-Trimethyl-3,4,4a,5,8,8a-hexahydro-1(2H)-naphthalenone
    • 870514-96-8

  • Applications

    4,6,8a-Trimethyl-3,4,4a,5,8,8a-hexahydronaphthalen-1(2H)-one (CAS number: 870514-96-8) is a bulky bicyclic ketone that, in practical use, is typically evaluated as a fragrance intermediate and potential odorant in perfumery, where its rigid hydrocarbon scaffold can serve as a versatile building block for aroma compounds. It may also function as a chiral building block or synthetic intermediate in pharmaceutical and fine-chemical manufacturing, enabling access to more complex cyclic structures. In cosmetics and personal care, it can be used as a fragrance ingredient or scent component, subject to regulatory constraints. Beyond these areas, it may serve as a precursor for specialty chemicals in industrial manufacturing, including coatings, inks, and household products, again acknowledging formulation limits and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 243.36
    methanol 184.88
    isopropanol 292.25
    water 1.52
    ethyl acetate 417.81
    n-propanol 260.88
    acetone 488.23
    n-butanol 243.4
    acetonitrile 505.27
    DMF 614.72
    toluene 621.32
    isobutanol 211.49
    1,4-dioxane 973.92
    methyl acetate 458.58
    THF 1068.07
    2-butanone 525.73
    n-pentanol 125.39
    sec-butanol 183.51
    n-hexane 25.16
    ethylene glycol 44.49
    NMP 404.13
    cyclohexane 93.9
    DMSO 258.21
    n-butyl acetate 388.94
    n-octanol 153.35
    chloroform 1541.54
    n-propyl acetate 247.78
    acetic acid 150.14
    dichloromethane 1291.19
    cyclohexanone 762.24
    propylene glycol 62.26
    isopropyl acetate 287.47
    DMAc 432.54
    2-ethoxyethanol 189.84
    isopentanol 224.68
    n-heptane 39.01
    ethyl formate 292.32
    1,2-dichloroethane 667.43
    n-hexanol 270.29
    2-methoxyethanol 335.23
    isobutyl acetate 193.07
    tetrachloromethane 264.82
    n-pentyl acetate 263.0
    transcutol 745.89
    n-heptanol 160.47
    ethylbenzene 252.0
    MIBK 271.06
    2-propoxyethanol 399.89
    tert-butanol 306.86
    MTBE 318.34
    2-butoxyethanol 244.33
    propionic acid 196.74
    o-xylene 356.28
    formic acid 47.4
    diethyl ether 336.53
    m-xylene 391.18
    p-xylene 338.85
    chlorobenzene 592.42
    dimethyl carbonate 168.77
    n-octane 22.85
    formamide 105.26
    cyclopentanone 822.01
    2-pentanone 387.39
    anisole 413.56
    cyclopentyl methyl ether 386.5
    gamma-butyrolactone 786.2
    1-methoxy-2-propanol 294.56
    pyridine 882.42
    3-pentanone 325.82
    furfural 682.86
    n-dodecane 21.57
    diethylene glycol 242.17
    diisopropyl ether 130.58
    tert-amyl alcohol 191.75
    acetylacetone 435.23
    n-hexadecane 26.0
    acetophenone 356.43
    methyl propionate 323.05
    isopentyl acetate 353.06
    trichloroethylene 1255.04
    n-nonanol 139.33
    cyclohexanol 256.17
    benzyl alcohol 261.93
    2-ethylhexanol 178.2
    isooctanol 137.34
    dipropyl ether 199.75
    1,2-dichlorobenzene 504.35
    ethyl lactate 119.34
    propylene carbonate 425.62
    n-methylformamide 263.18
    2-pentanol 158.48
    n-pentane 38.16
    1-propoxy-2-propanol 304.14
    1-methoxy-2-propyl acetate 363.12
    2-(2-methoxypropoxy) propanol 252.11
    mesitylene 258.01
    ε-caprolactone 561.79
    p-cymene 190.29
    epichlorohydrin 896.49
    1,1,1-trichloroethane 781.99
    2-aminoethanol 99.12
    morpholine-4-carbaldehyde 619.89
    sulfolane 551.91
    2,2,4-trimethylpentane 25.62
    2-methyltetrahydrofuran 585.34
    n-hexyl acetate 354.6
    isooctane 30.12
    2-(2-butoxyethoxy)ethanol 323.03
    sec-butyl acetate 197.49
    tert-butyl acetate 304.07
    decalin 50.99
    glycerin 83.41
    diglyme 597.0
    acrylic acid 170.05
    isopropyl myristate 160.96
    n-butyric acid 282.44
    acetyl acetate 272.73
    di(2-ethylhexyl) phthalate 149.3
    ethyl propionate 235.65
    nitromethane 400.12
    1,2-diethoxyethane 368.04
    benzonitrile 526.08
    trioctyl phosphate 106.74
    1-bromopropane 403.39
    gamma-valerolactone 911.17
    n-decanol 105.73
    triethyl phosphate 132.92
    4-methyl-2-pentanol 128.61
    propionitrile 468.8
    vinylene carbonate 493.38
    1,1,2-trichlorotrifluoroethane 358.32
    DMS 312.88
    cumene 178.06
    2-octanol 118.45
    2-hexanone 252.19
    octyl acetate 186.62
    limonene 215.62
    1,2-dimethoxyethane 411.77
    ethyl orthosilicate 129.16
    tributyl phosphate 123.25
    diacetone alcohol 274.87
    N,N-dimethylaniline 249.82
    acrylonitrile 509.73
    aniline 419.17
    1,3-propanediol 176.3
    bromobenzene 672.38
    dibromomethane 791.14
    1,1,2,2-tetrachloroethane 862.68
    2-methyl-cyclohexyl acetate 230.93
    tetrabutyl urea 152.42
    diisobutyl methanol 129.68
    2-phenylethanol 328.77
    styrene 289.21
    dioctyl adipate 190.36
    dimethyl sulfate 209.7
    ethyl butyrate 267.17
    methyl lactate 133.32
    butyl lactate 172.99
    diethyl carbonate 193.15
    propanediol butyl ether 197.57
    triethyl orthoformate 178.01
    p-tert-butyltoluene 186.49
    methyl 4-tert-butylbenzoate 304.03
    morpholine 793.25
    tert-butylamine 220.96
    n-dodecanol 84.16
    dimethoxymethane 400.75
    ethylene carbonate 391.62
    cyrene 216.68
    2-ethoxyethyl acetate 346.01
    2-ethylhexyl acetate 283.58
    1,2,4-trichlorobenzene 545.98
    4-methylpyridine 838.36
    dibutyl ether 195.07
    2,6-dimethyl-4-heptanol 129.68
    DEF 336.74
    dimethyl isosorbide 461.03
    tetrachloroethylene 549.88
    eugenol 269.0
    triacetin 312.35
    span 80 219.77
    1,4-butanediol 65.87
    1,1-dichloroethane 782.23
    2-methyl-1-pentanol 138.02
    methyl formate 234.56
    2-methyl-1-butanol 180.74
    n-decane 35.51
    butyronitrile 443.51
    3,7-dimethyl-1-octanol 169.36
    1-chlorooctane 137.31
    1-chlorotetradecane 59.33
    n-nonane 32.36
    undecane 27.13
    tert-butylcyclohexane 47.18
    cyclooctane 35.84
    cyclopentanol 263.0
    tetrahydropyran 727.51
    tert-amyl methyl ether 194.03
    2,5,8-trioxanonane 400.08
    1-hexene 98.54
    2-isopropoxyethanol 166.57
    2,2,2-trifluoroethanol 95.29
    methyl butyrate 279.67

    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