Bicyclo[2.2.1]heptane-2,3-diol, 1,7,7-trimethyl-, 2-acetate, (1S,2S,3S,4R)-

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  • Identifiers

    CAS number
    61586-52-5

    Molecular formula
    C12H20O3

    SMILES
    CC(=O)OC1C(C2CCC1(C2(C)C)C)O

    Safety labels

  • Odor profile

    Fragrance
    Herbal 64.24%
    Woody 60.01%
    Mint 53.89%
    Camphoreous 51.16%
    Pine 50.93%
    Balsamic 46.55%
    Cooling 45.65%
    Spicy 40.51%
    Fresh 38.9%
    Earthy 33.69%

     

    Flavor
    Herbal 55.96%
    Woody 53.03%
    Sweet 49.48%
    Camphor 46.45%
    Bitter 44.89%
    Pine 43.02%
    Balsam 35.48%
    Minty 34.85%
    Fruit 26.43%
    Citrus 25.31%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    6.48 (neutral)

    Molecular weight
    212.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    268°C

    Flash point

    • 114.64 ˚C est.

  • Synonyms

    • Bicyclo[2.2.1]heptane-2,3-diol, 1,7,7-trimethyl-, 2-acetate, (1S,2S,3S,4R)-
    • 61586-52-5
    • Bicyclo(2.2.1)heptane-2,3-diol, 1,7,7-trimethyl-, 2-acetate, (1S,2S,3S,4R)-
    • RefChem:329235
    • Vulgarole
    • Vulgarole?
    • SCHEMBL31276023
    • CHEBI:169590
    • DTXSID101143957
    • 3-HYDROXY-1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPTAN-2-YL ACETATE
    • (3-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate
    • 61586-52-5

  • Applications

    CAS 61586-52-5: Bicyclo[2.2.1]heptane-2,3-diol, 1,7,7-trimethyl-, 2-acetate, (1S,2S,3S,4R)- is used as a chiral intermediate in organic synthesis; in fragrance and cosmetics it can serve as a fragrance intermediate or contribute as a fixative/modifier; as a diol-containing building block it serves as a precursor for specialty polymers and resins and enables crosslinking in coatings, epoxies, and polyurethanes; in pharmaceutical chemistry it may be leveraged as a chiral building block for asymmetrical synthesis of active compounds; it may also be used as a reactive component in coatings and inks for industrial formulations, with regulatory limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 441.04
    methanol 830.01
    isopropanol 570.96
    water 88.62
    ethyl acetate 330.19
    n-propanol 410.22
    acetone 707.09
    n-butanol 301.73
    acetonitrile 505.71
    DMF 1248.27
    toluene 230.55
    isobutanol 325.52
    1,4-dioxane 1009.02
    methyl acetate 454.84
    THF 1162.27
    2-butanone 436.63
    n-pentanol 180.49
    sec-butanol 351.82
    n-hexane 10.72
    ethylene glycol 292.65
    NMP 486.44
    cyclohexane 36.21
    DMSO 697.2
    n-butyl acetate 183.48
    n-octanol 122.56
    chloroform 1029.38
    n-propyl acetate 193.17
    acetic acid 353.29
    dichloromethane 816.23
    cyclohexanone 486.69
    propylene glycol 302.48
    isopropyl acetate 247.97
    DMAc 609.65
    2-ethoxyethanol 377.53
    isopentanol 249.8
    n-heptane 12.27
    ethyl formate 356.22
    1,2-dichloroethane 448.17
    n-hexanol 227.47
    2-methoxyethanol 882.77
    isobutyl acetate 134.1
    tetrachloromethane 223.25
    n-pentyl acetate 137.69
    transcutol 432.63
    n-heptanol 134.66
    ethylbenzene 130.73
    MIBK 220.56
    2-propoxyethanol 500.38
    tert-butanol 577.87
    MTBE 268.61
    2-butoxyethanol 279.26
    propionic acid 280.38
    o-xylene 179.52
    formic acid 374.17
    diethyl ether 225.7
    m-xylene 184.63
    p-xylene 265.89
    chlorobenzene 307.45
    dimethyl carbonate 241.52
    n-octane 9.17
    formamide 726.43
    cyclopentanone 686.29
    2-pentanone 291.08
    anisole 275.8
    cyclopentyl methyl ether 272.83
    gamma-butyrolactone 764.9
    1-methoxy-2-propanol 676.98
    pyridine 539.12
    3-pentanone 221.75
    furfural 708.78
    n-dodecane 9.25
    diethylene glycol 511.63
    diisopropyl ether 80.08
    tert-amyl alcohol 318.19
    acetylacetone 484.0
    n-hexadecane 10.83
    acetophenone 250.43
    methyl propionate 290.58
    isopentyl acetate 184.09
    trichloroethylene 793.66
    n-nonanol 113.31
    cyclohexanol 263.2
    benzyl alcohol 258.21
    2-ethylhexanol 115.54
    isooctanol 108.64
    dipropyl ether 96.41
    1,2-dichlorobenzene 275.32
    ethyl lactate 142.16
    propylene carbonate 414.4
    n-methylformamide 753.24
    2-pentanol 196.92
    n-pentane 15.47
    1-propoxy-2-propanol 291.13
    1-methoxy-2-propyl acetate 265.1
    2-(2-methoxypropoxy) propanol 190.95
    mesitylene 122.38
    ε-caprolactone 380.47
    p-cymene 80.33
    epichlorohydrin 721.63
    1,1,1-trichloroethane 546.13
    2-aminoethanol 424.45
    morpholine-4-carbaldehyde 743.68
    sulfolane 629.57
    2,2,4-trimethylpentane 13.25
    2-methyltetrahydrofuran 469.09
    n-hexyl acetate 177.82
    isooctane 11.86
    2-(2-butoxyethoxy)ethanol 252.69
    sec-butyl acetate 136.36
    tert-butyl acetate 240.18
    decalin 22.66
    glycerin 407.32
    diglyme 498.08
    acrylic acid 275.64
    isopropyl myristate 79.94
    n-butyric acid 323.05
    acetyl acetate 294.72
    di(2-ethylhexyl) phthalate 94.58
    ethyl propionate 170.0
    nitromethane 921.9
    1,2-diethoxyethane 169.91
    benzonitrile 314.66
    trioctyl phosphate 72.2
    1-bromopropane 191.23
    gamma-valerolactone 912.8
    n-decanol 86.4
    triethyl phosphate 89.11
    4-methyl-2-pentanol 138.59
    propionitrile 349.05
    vinylene carbonate 473.99
    1,1,2-trichlorotrifluoroethane 570.21
    DMS 205.9
    cumene 99.54
    2-octanol 98.54
    2-hexanone 193.65
    octyl acetate 101.79
    limonene 90.3
    1,2-dimethoxyethane 655.34
    ethyl orthosilicate 81.8
    tributyl phosphate 72.81
    diacetone alcohol 308.46
    N,N-dimethylaniline 198.58
    acrylonitrile 489.14
    aniline 314.29
    1,3-propanediol 516.32
    bromobenzene 297.01
    dibromomethane 437.28
    1,1,2,2-tetrachloroethane 654.78
    2-methyl-cyclohexyl acetate 142.71
    tetrabutyl urea 101.37
    diisobutyl methanol 79.8
    2-phenylethanol 274.45
    styrene 138.69
    dioctyl adipate 105.36
    dimethyl sulfate 367.49
    ethyl butyrate 143.58
    methyl lactate 255.67
    butyl lactate 132.36
    diethyl carbonate 115.16
    propanediol butyl ether 213.9
    triethyl orthoformate 109.84
    p-tert-butyltoluene 83.95
    methyl 4-tert-butylbenzoate 214.38
    morpholine 863.23
    tert-butylamine 308.1
    n-dodecanol 65.67
    dimethoxymethane 688.63
    ethylene carbonate 383.78
    cyrene 249.11
    2-ethoxyethyl acetate 190.3
    2-ethylhexyl acetate 132.64
    1,2,4-trichlorobenzene 314.49
    4-methylpyridine 492.31
    dibutyl ether 79.68
    2,6-dimethyl-4-heptanol 79.8
    DEF 285.89
    dimethyl isosorbide 351.3
    tetrachloroethylene 462.63
    eugenol 223.76
    triacetin 194.76
    span 80 176.64
    1,4-butanediol 208.25
    1,1-dichloroethane 520.64
    2-methyl-1-pentanol 142.66
    methyl formate 675.04
    2-methyl-1-butanol 204.83
    n-decane 14.94
    butyronitrile 304.74
    3,7-dimethyl-1-octanol 108.88
    1-chlorooctane 62.11
    1-chlorotetradecane 27.75
    n-nonane 12.41
    undecane 11.36
    tert-butylcyclohexane 19.46
    cyclooctane 13.1
    cyclopentanol 381.43
    tetrahydropyran 494.97
    tert-amyl methyl ether 159.71
    2,5,8-trioxanonane 335.13
    1-hexene 49.31
    2-isopropoxyethanol 251.53
    2,2,2-trifluoroethanol 319.22
    methyl butyrate 228.66

    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