1-[(3aR,4R,5S,7aR)-3a,4,5,6,7,7a-Hexahydro-5-hydroxy-3a,4-dimethyl-1H-inden-2-yl]ethanone

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  • Identifiers

    CAS number
    182127-77-1

    Molecular formula
    C13H20O2

    SMILES
    C[C@H]1[C@H](CC[C@H]2[C@@]1(C=C(C2)C(=O)C)C)O

    Safety labels

  • Odor profile

    Fragrance
    Woody 60.44%
    Floral 47.66%
    Mint 42.24%
    Herbal 41.98%
    Camphoreous 32.75%
    Spicy 32.61%
    Fresh 32.11%
    Sweet 31.18%
    Earthy 28.47%
    Balsamic 27.58%

     

    Flavor
    Minty 47.25%
    Sweet 31.67%
    Bitter 30.84%
    Mint 29.66%
    Fruity 27.74%
    Herbal 27.16%
    Fresh 24.53%
    Spicy 24.39%
    Balsam 21.88%
    Camphor 21.73%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    8.81 (weak base)

    Molecular weight
    208.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    335°C

    Flash point

    • 145.19 ˚C est.

  • Synonyms

    • DTXSID901122963
    • 1-[(3aR,4R,5S,7aR)-3a,4,5,6,7,7a-Hexahydro-5-hydroxy-3a,4-dimethyl-1H-inden-2-yl]ethanone
    • 182127-77-1
    • 1-[(3aR,4R,5S,7aR)-5-Hydroxy-3a,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-inden-2-yl]ethan-1-one
    • 182127-77-1

  • Applications

    Chemical name: 1-[(3aR,4R,5S,7aR)-3a,4,5,6,7,7a-Hexahydro-5-hydroxy-3a,4-dimethyl-1H-inden-2-yl]ethanone; CAS number: 182127-77-1. Typical applications include use as a chiral intermediate in pharmaceutical synthesis and related fine chemicals. In fragrance and cosmetics, it may be evaluated as an aroma compound or fragrance intermediate. In agricultural R&D, it can serve as a scaffold for active ingredients. In polymer and materials science, it could act as a precursor for chiral monomers or specialty polymers.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 386.83
    methanol 585.01
    isopropanol 408.05
    water 6.52
    ethyl acetate 319.76
    n-propanol 362.71
    acetone 389.26
    n-butanol 299.81
    acetonitrile 429.63
    DMF 576.95
    toluene 266.19
    isobutanol 240.51
    1,4-dioxane 864.38
    methyl acetate 318.46
    THF 802.9
    2-butanone 325.85
    n-pentanol 98.79
    sec-butanol 189.12
    n-hexane 5.66
    ethylene glycol 123.61
    NMP 190.84
    cyclohexane 25.65
    DMSO 340.51
    n-butyl acetate 153.52
    n-octanol 71.41
    chloroform 763.58
    n-propyl acetate 126.03
    acetic acid 174.35
    dichloromethane 568.37
    cyclohexanone 330.97
    propylene glycol 134.09
    isopropyl acetate 201.4
    DMAc 288.29
    2-ethoxyethanol 224.24
    isopentanol 234.7
    n-heptane 6.01
    ethyl formate 204.36
    1,2-dichloroethane 318.07
    n-hexanol 166.52
    2-methoxyethanol 575.55
    isobutyl acetate 91.11
    tetrachloromethane 125.51
    n-pentyl acetate 101.66
    transcutol 744.22
    n-heptanol 83.81
    ethylbenzene 98.05
    MIBK 162.68
    2-propoxyethanol 360.68
    tert-butanol 406.52
    MTBE 220.56
    2-butoxyethanol 174.39
    propionic acid 186.41
    o-xylene 147.89
    formic acid 138.18
    diethyl ether 255.78
    m-xylene 171.78
    p-xylene 139.89
    chlorobenzene 236.7
    dimethyl carbonate 145.63
    n-octane 3.87
    formamide 275.28
    cyclopentanone 400.03
    2-pentanone 245.85
    anisole 211.98
    cyclopentyl methyl ether 200.63
    gamma-butyrolactone 403.67
    1-methoxy-2-propanol 417.2
    pyridine 450.75
    3-pentanone 176.69
    furfural 372.07
    n-dodecane 4.05
    diethylene glycol 344.59
    diisopropyl ether 64.1
    tert-amyl alcohol 182.59
    acetylacetone 292.79
    n-hexadecane 4.8
    acetophenone 163.41
    methyl propionate 236.84
    isopentyl acetate 153.59
    trichloroethylene 562.15
    n-nonanol 64.14
    cyclohexanol 182.05
    benzyl alcohol 170.28
    2-ethylhexanol 74.26
    isooctanol 68.9
    dipropyl ether 71.45
    1,2-dichlorobenzene 191.82
    ethyl lactate 81.92
    propylene carbonate 210.95
    n-methylformamide 384.2
    2-pentanol 147.67
    n-pentane 10.77
    1-propoxy-2-propanol 205.79
    1-methoxy-2-propyl acetate 219.58
    2-(2-methoxypropoxy) propanol 157.11
    mesitylene 98.41
    ε-caprolactone 272.52
    p-cymene 56.01
    epichlorohydrin 483.95
    1,1,1-trichloroethane 326.71
    2-aminoethanol 229.69
    morpholine-4-carbaldehyde 403.02
    sulfolane 294.89
    2,2,4-trimethylpentane 7.69
    2-methyltetrahydrofuran 325.7
    n-hexyl acetate 133.37
    isooctane 9.11
    2-(2-butoxyethoxy)ethanol 225.61
    sec-butyl acetate 101.45
    tert-butyl acetate 185.04
    decalin 13.22
    glycerin 207.13
    diglyme 421.87
    acrylic acid 165.1
    isopropyl myristate 53.73
    n-butyric acid 243.49
    acetyl acetate 188.65
    di(2-ethylhexyl) phthalate 64.07
    ethyl propionate 121.87
    nitromethane 404.97
    1,2-diethoxyethane 202.84
    benzonitrile 228.63
    trioctyl phosphate 46.22
    1-bromopropane 168.15
    gamma-valerolactone 515.12
    n-decanol 47.18
    triethyl phosphate 57.23
    4-methyl-2-pentanol 103.54
    propionitrile 328.55
    vinylene carbonate 251.05
    1,1,2-trichlorotrifluoroethane 272.7
    DMS 149.77
    cumene 66.08
    2-octanol 53.01
    2-hexanone 116.1
    octyl acetate 67.15
    limonene 60.09
    1,2-dimethoxyethane 360.87
    ethyl orthosilicate 56.03
    tributyl phosphate 53.6
    diacetone alcohol 211.1
    N,N-dimethylaniline 119.64
    acrylonitrile 388.78
    aniline 309.51
    1,3-propanediol 334.45
    bromobenzene 226.19
    dibromomethane 339.42
    1,1,2,2-tetrachloroethane 424.2
    2-methyl-cyclohexyl acetate 91.09
    tetrabutyl urea 64.36
    diisobutyl methanol 54.84
    2-phenylethanol 189.58
    styrene 112.81
    dioctyl adipate 70.8
    dimethyl sulfate 179.5
    ethyl butyrate 100.83
    methyl lactate 143.4
    butyl lactate 95.74
    diethyl carbonate 78.6
    propanediol butyl ether 164.0
    triethyl orthoformate 76.01
    p-tert-butyltoluene 56.87
    methyl 4-tert-butylbenzoate 134.76
    morpholine 728.18
    tert-butylamine 211.18
    n-dodecanol 34.51
    dimethoxymethane 429.16
    ethylene carbonate 221.09
    cyrene 139.19
    2-ethoxyethyl acetate 181.17
    2-ethylhexyl acetate 105.97
    1,2,4-trichlorobenzene 209.07
    4-methylpyridine 411.59
    dibutyl ether 60.19
    2,6-dimethyl-4-heptanol 54.84
    DEF 186.71
    dimethyl isosorbide 236.28
    tetrachloroethylene 290.79
    eugenol 142.94
    triacetin 141.35
    span 80 118.71
    1,4-butanediol 91.34
    1,1-dichloroethane 373.52
    2-methyl-1-pentanol 90.81
    methyl formate 286.99
    2-methyl-1-butanol 166.66
    n-decane 7.02
    butyronitrile 271.92
    3,7-dimethyl-1-octanol 75.08
    1-chlorooctane 35.22
    1-chlorotetradecane 14.16
    n-nonane 5.94
    undecane 5.18
    tert-butylcyclohexane 12.14
    cyclooctane 8.32
    cyclopentanol 186.47
    tetrahydropyran 494.91
    tert-amyl methyl ether 110.83
    2,5,8-trioxanonane 267.26
    1-hexene 29.19
    2-isopropoxyethanol 156.34
    2,2,2-trifluoroethanol 124.61
    methyl butyrate 138.4

    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