1H-Inden-1-one, 3a,4,5,6,7,7a-hexahydro-3,3a,7,7-tetramethyl-

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  • Identifiers

    CAS number
    31089-96-0

    Molecular formula
    C13H20O

    SMILES
    CC1=CC(=O)C2C1(CCCC2(C)C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Woody 80.28%
    Fruity 67.34%
    Tobacco 53.29%
    Cedar 46.5%
    Dry 46.05%
    Amber 43.05%
    Spicy 42.62%
    Berry 39.24%
    Camphoreous 37.29%
    Orris 36.44%

     

    Flavor
    Woody 60.61%
    Camphor 47.14%
    Minty 37.77%
    Tobacco 35.01%
    Herbal 32.83%
    Phenolic 32.0%
    Pine 28.91%
    Dry 28.77%
    Fresh 28.57%
    Sweet 27.41%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    8.27 (weak base)

    Molecular weight
    192.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    270°C

    Flash point

    • 117.49 ˚C est.

  • Synonyms

    • 1H-Inden-1-one, 3a,4,5,6,7,7a-hexahydro-3,3a,7,7-tetramethyl-
    • 31089-96-0
    • DTXSID20885492
    • RefChem:438573
    • DTXCID501024868
    • SCHEMBL11447483
    • VNZLXHULMGQBBV-UHFFFAOYSA-N
    • 3,3a,7,7-tetramethyl-3a,4,5,6,7,7a-hexahydro-1H-inden-1-one
    • 31089-96-0

  • Applications

    1H-Inden-1-one, 3a,4,5,6,7,7a-hexahydro-3,3a,7,7-tetramethyl- (CAS 31089-96-0) is used as a fragrance-related chemical, serving as an odorant and a synthetic intermediate in fragrance compound synthesis. In practical terms, it can function as a fragrance ingredient in perfumery and cosmetics, is used in household products such as air fresheners and cleaners to impart scent, is evaluated as an intermediate for the synthesis of complex fragrance compounds in industrial manufacturing, and may be incorporated into coatings/inks formulations as a fragrance component.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 662.0
    methanol 840.98
    isopropanol 664.79
    water 6.52
    ethyl acetate 1052.82
    n-propanol 725.97
    acetone 1235.26
    n-butanol 622.97
    acetonitrile 1558.41
    DMF 1385.33
    toluene 1376.48
    isobutanol 563.92
    1,4-dioxane 2291.18
    methyl acetate 1087.48
    THF 3421.46
    2-butanone 1051.46
    n-pentanol 333.4
    sec-butanol 537.98
    n-hexane 171.63
    ethylene glycol 159.8
    NMP 1146.16
    cyclohexane 390.56
    DMSO 661.59
    n-butyl acetate 593.62
    n-octanol 340.77
    chloroform 2545.72
    n-propyl acetate 456.64
    acetic acid 538.68
    dichloromethane 1954.09
    cyclohexanone 1725.89
    propylene glycol 201.71
    isopropyl acetate 684.91
    DMAc 640.24
    2-ethoxyethanol 389.36
    isopentanol 473.92
    n-heptane 122.1
    ethyl formate 595.61
    1,2-dichloroethane 1322.09
    n-hexanol 664.49
    2-methoxyethanol 850.59
    isobutyl acetate 332.39
    tetrachloromethane 574.42
    n-pentyl acetate 437.51
    transcutol 906.22
    n-heptanol 325.65
    ethylbenzene 457.52
    MIBK 580.15
    2-propoxyethanol 895.75
    tert-butanol 653.72
    MTBE 793.7
    2-butoxyethanol 440.94
    propionic acid 583.01
    o-xylene 563.83
    formic acid 235.36
    diethyl ether 1099.21
    m-xylene 872.36
    p-xylene 538.87
    chlorobenzene 1008.86
    dimethyl carbonate 436.84
    n-octane 60.42
    formamide 338.2
    cyclopentanone 2006.45
    2-pentanone 941.3
    anisole 635.37
    cyclopentyl methyl ether 1647.83
    gamma-butyrolactone 2048.04
    1-methoxy-2-propanol 760.11
    pyridine 1537.35
    3-pentanone 730.08
    furfural 1159.48
    n-dodecane 44.43
    diethylene glycol 520.9
    diisopropyl ether 391.62
    tert-amyl alcohol 473.43
    acetylacetone 863.24
    n-hexadecane 52.85
    acetophenone 440.29
    methyl propionate 846.11
    isopentyl acetate 534.47
    trichloroethylene 2099.18
    n-nonanol 276.19
    cyclohexanol 865.11
    benzyl alcohol 404.91
    2-ethylhexanol 349.45
    isooctanol 251.61
    dipropyl ether 415.38
    1,2-dichlorobenzene 724.76
    ethyl lactate 203.69
    propylene carbonate 901.55
    n-methylformamide 880.33
    2-pentanol 474.21
    n-pentane 209.79
    1-propoxy-2-propanol 540.54
    1-methoxy-2-propyl acetate 613.05
    2-(2-methoxypropoxy) propanol 318.66
    mesitylene 508.82
    ε-caprolactone 1261.01
    p-cymene 235.49
    epichlorohydrin 1939.98
    1,1,1-trichloroethane 1440.74
    2-aminoethanol 294.26
    morpholine-4-carbaldehyde 1143.37
    sulfolane 1394.65
    2,2,4-trimethylpentane 85.14
    2-methyltetrahydrofuran 2065.31
    n-hexyl acetate 661.34
    isooctane 86.88
    2-(2-butoxyethoxy)ethanol 450.45
    sec-butyl acetate 350.01
    tert-butyl acetate 643.39
    decalin 146.21
    glycerin 267.97
    diglyme 794.12
    acrylic acid 491.22
    isopropyl myristate 223.42
    n-butyric acid 704.2
    acetyl acetate 589.79
    di(2-ethylhexyl) phthalate 183.54
    ethyl propionate 450.64
    nitromethane 1196.57
    1,2-diethoxyethane 468.01
    benzonitrile 766.54
    trioctyl phosphate 154.22
    1-bromopropane 1054.71
    gamma-valerolactone 1839.53
    n-decanol 192.56
    triethyl phosphate 169.33
    4-methyl-2-pentanol 295.22
    propionitrile 1293.08
    vinylene carbonate 833.71
    1,1,2-trichlorotrifluoroethane 711.66
    DMS 532.78
    cumene 273.15
    2-octanol 252.71
    2-hexanone 471.5
    octyl acetate 267.43
    limonene 319.91
    1,2-dimethoxyethane 753.13
    ethyl orthosilicate 171.83
    tributyl phosphate 175.85
    diacetone alcohol 528.64
    N,N-dimethylaniline 349.29
    acrylonitrile 1341.75
    aniline 841.77
    1,3-propanediol 424.73
    bromobenzene 1128.74
    dibromomethane 1458.55
    1,1,2,2-tetrachloroethane 1440.07
    2-methyl-cyclohexyl acetate 306.27
    tetrabutyl urea 212.26
    diisobutyl methanol 191.88
    2-phenylethanol 527.53
    styrene 502.49
    dioctyl adipate 235.55
    dimethyl sulfate 540.05
    ethyl butyrate 366.55
    methyl lactate 329.11
    butyl lactate 267.23
    diethyl carbonate 231.65
    propanediol butyl ether 341.95
    triethyl orthoformate 254.21
    p-tert-butyltoluene 243.34
    methyl 4-tert-butylbenzoate 414.25
    morpholine 2141.74
    tert-butylamine 494.29
    n-dodecanol 144.28
    dimethoxymethane 1078.12
    ethylene carbonate 746.91
    cyrene 308.29
    2-ethoxyethyl acetate 517.9
    2-ethylhexyl acetate 425.32
    1,2,4-trichlorobenzene 764.37
    4-methylpyridine 1531.67
    dibutyl ether 344.66
    2,6-dimethyl-4-heptanol 191.88
    DEF 730.61
    dimethyl isosorbide 571.96
    tetrachloroethylene 993.02
    eugenol 354.9
    triacetin 378.72
    span 80 303.02
    1,4-butanediol 157.58
    1,1-dichloroethane 1528.25
    2-methyl-1-pentanol 270.36
    methyl formate 756.3
    2-methyl-1-butanol 465.12
    n-decane 83.98
    butyronitrile 1107.47
    3,7-dimethyl-1-octanol 274.51
    1-chlorooctane 300.76
    1-chlorotetradecane 106.68
    n-nonane 87.32
    undecane 59.21
    tert-butylcyclohexane 121.85
    cyclooctane 166.11
    cyclopentanol 925.55
    tetrahydropyran 2223.68
    tert-amyl methyl ether 533.06
    2,5,8-trioxanonane 469.21
    1-hexene 436.48
    2-isopropoxyethanol 298.51
    2,2,2-trifluoroethanol 285.81
    methyl butyrate 503.8

    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