3-Buten-2-ol, 4-(3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-inden-6-yl)-3-methyl-

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  • Identifiers

    CAS number
    126646-06-8

    Molecular formula
    C15H22O

    SMILES
    CC(/C(=C/C1CC2CC1C3C2C=CC3)/C)O

    Safety labels

  • Odor profile

    Fragrance
    Woody 68.14%
    Fruity 58.29%
    Floral 56.06%
    Sweet 51.43%
    Herbal 39.63%
    Sandalwood 39.54%
    Balsamic 36.15%
    Berry 31.24%
    Powdery 29.18%
    Oily 29.06%

     

    Flavor
    Herbal 30.81%
    Fruity 30.28%
    Bitter 28.97%
    Herb 27.83%
    Wood 23.78%
    Sweet 22.78%
    Fruit 21.94%
    Woody 21.47%
    Sandalwood 21.03%
    Cedarleaf 20.72%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    8.82 (weak base)

    Molecular weight
    218.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    316°C

    Flash point

    • 114.23 ˚C est.

  • Synonyms

    • 3-Buten-2-ol, 4-(3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-inden-6-yl)-3-methyl-
    • RefChem:499445
    • 126646-06-8
    • MHGHARBRHYWODA-RMKNXTFCSA-N
    • SCHEMBL1024867
    • 126646-06-8

  • Applications

    3-Buten-2-ol, 4-(3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-inden-6-yl)-3-methyl-, CAS 126646-06-8 is primarily used as a fragrance intermediate and odorant precursor; it also serves as a chiral building block in the synthesis of aroma compounds; it is used in cosmetics and personal care formulations as a fragrance ingredient or precursor; it can act as a reactive intermediate in polymer and coatings formulations; it is evaluated in industrial manufacturing as a specialty aroma-building block and may be employed as a synthetic intermediate in pharmaceutical synthesis, depending on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2379.8
    methanol 1993.49
    isopropanol 2757.06
    water 3.48
    ethyl acetate 2528.8
    n-propanol 2076.64
    acetone 2771.21
    n-butanol 2224.84
    acetonitrile 1705.24
    DMF 1253.23
    toluene 1125.14
    isobutanol 1440.7
    1,4-dioxane 4081.62
    methyl acetate 1602.36
    THF 3787.04
    2-butanone 1780.5
    n-pentanol 662.94
    sec-butanol 1059.14
    n-hexane 92.69
    ethylene glycol 230.9
    NMP 235.14
    cyclohexane 254.35
    DMSO 730.55
    n-butyl acetate 985.28
    n-octanol 239.21
    chloroform 2730.4
    n-propyl acetate 758.84
    acetic acid 637.83
    dichloromethane 1931.12
    cyclohexanone 1173.31
    propylene glycol 384.96
    isopropyl acetate 1702.97
    DMAc 650.4
    2-ethoxyethanol 1177.52
    isopentanol 1772.56
    n-heptane 67.48
    ethyl formate 892.97
    1,2-dichloroethane 1265.94
    n-hexanol 925.4
    2-methoxyethanol 2670.29
    isobutyl acetate 519.73
    tetrachloromethane 463.86
    n-pentyl acetate 412.95
    transcutol 4358.33
    n-heptanol 296.6
    ethylbenzene 289.18
    MIBK 1164.48
    2-propoxyethanol 1844.52
    tert-butanol 2268.66
    MTBE 2933.8
    2-butoxyethanol 739.19
    propionic acid 629.32
    o-xylene 386.79
    formic acid 229.92
    diethyl ether 3899.32
    m-xylene 666.99
    p-xylene 338.23
    chlorobenzene 650.11
    dimethyl carbonate 567.75
    n-octane 29.98
    formamide 443.84
    cyclopentanone 1162.36
    2-pentanone 1945.82
    anisole 723.05
    cyclopentyl methyl ether 1319.26
    gamma-butyrolactone 1049.03
    1-methoxy-2-propanol 2264.46
    pyridine 1592.83
    3-pentanone 1050.73
    furfural 809.85
    n-dodecane 23.07
    diethylene glycol 1111.73
    diisopropyl ether 909.3
    tert-amyl alcohol 824.02
    acetylacetone 1566.12
    n-hexadecane 27.07
    acetophenone 408.61
    methyl propionate 1328.41
    isopentyl acetate 979.12
    trichloroethylene 1798.38
    n-nonanol 214.52
    cyclohexanol 860.44
    benzyl alcohol 447.88
    2-ethylhexanol 365.39
    isooctanol 242.9
    dipropyl ether 772.3
    1,2-dichlorobenzene 445.9
    ethyl lactate 261.15
    propylene carbonate 632.66
    n-methylformamide 825.42
    2-pentanol 1303.78
    n-pentane 207.09
    1-propoxy-2-propanol 1099.54
    1-methoxy-2-propyl acetate 1181.2
    2-(2-methoxypropoxy) propanol 513.57
    mesitylene 396.84
    ε-caprolactone 900.48
    p-cymene 179.75
    epichlorohydrin 1710.42
    1,1,1-trichloroethane 1250.84
    2-aminoethanol 629.1
    morpholine-4-carbaldehyde 893.88
    sulfolane 483.51
    2,2,4-trimethylpentane 71.31
    2-methyltetrahydrofuran 1920.28
    n-hexyl acetate 535.85
    isooctane 105.17
    2-(2-butoxyethoxy)ethanol 941.0
    sec-butyl acetate 603.15
    tert-butyl acetate 1348.01
    decalin 70.28
    glycerin 465.54
    diglyme 1820.91
    acrylic acid 385.32
    isopropyl myristate 209.3
    n-butyric acid 1434.49
    acetyl acetate 1035.03
    di(2-ethylhexyl) phthalate 162.07
    ethyl propionate 669.99
    nitromethane 1125.64
    1,2-diethoxyethane 1849.39
    benzonitrile 569.02
    trioctyl phosphate 118.3
    1-bromopropane 1053.87
    gamma-valerolactone 1652.55
    n-decanol 160.26
    triethyl phosphate 188.59
    4-methyl-2-pentanol 780.46
    propionitrile 1498.76
    vinylene carbonate 666.83
    1,1,2-trichlorotrifluoroethane 729.07
    DMS 446.13
    cumene 191.61
    2-octanol 182.78
    2-hexanone 590.01
    octyl acetate 230.18
    limonene 221.02
    1,2-dimethoxyethane 1977.82
    ethyl orthosilicate 217.01
    tributyl phosphate 152.71
    diacetone alcohol 974.77
    N,N-dimethylaniline 302.89
    acrylonitrile 1119.06
    aniline 990.12
    1,3-propanediol 1431.27
    bromobenzene 718.03
    dibromomethane 1322.92
    1,1,2,2-tetrachloroethane 1363.98
    2-methyl-cyclohexyl acetate 305.75
    tetrabutyl urea 160.99
    diisobutyl methanol 312.98
    2-phenylethanol 521.28
    styrene 361.66
    dioctyl adipate 219.19
    dimethyl sulfate 367.18
    ethyl butyrate 628.57
    methyl lactate 415.85
    butyl lactate 304.09
    diethyl carbonate 388.73
    propanediol butyl ether 515.33
    triethyl orthoformate 431.96
    p-tert-butyltoluene 199.27
    methyl 4-tert-butylbenzoate 336.78
    morpholine 3684.79
    tert-butylamine 1506.89
    n-dodecanol 124.31
    dimethoxymethane 2490.36
    ethylene carbonate 699.67
    cyrene 266.29
    2-ethoxyethyl acetate 792.41
    2-ethylhexyl acetate 603.71
    1,2,4-trichlorobenzene 472.16
    4-methylpyridine 1372.66
    dibutyl ether 508.03
    2,6-dimethyl-4-heptanol 312.98
    DEF 950.08
    dimethyl isosorbide 653.23
    tetrachloroethylene 925.95
    eugenol 332.46
    triacetin 451.78
    span 80 359.86
    1,4-butanediol 314.65
    1,1-dichloroethane 1765.52
    2-methyl-1-pentanol 518.38
    methyl formate 569.21
    2-methyl-1-butanol 1104.59
    n-decane 41.05
    butyronitrile 1737.24
    3,7-dimethyl-1-octanol 320.53
    1-chlorooctane 150.74
    1-chlorotetradecane 62.23
    n-nonane 39.11
    undecane 29.38
    tert-butylcyclohexane 69.69
    cyclooctane 92.51
    cyclopentanol 695.19
    tetrahydropyran 3496.78
    tert-amyl methyl ether 898.92
    2,5,8-trioxanonane 934.13
    1-hexene 359.33
    2-isopropoxyethanol 781.2
    2,2,2-trifluoroethanol 278.16
    methyl butyrate 751.63

    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