2-Butenoic acid, 2-methyl-, decahydro-6-hydroxy-3,4a,5-trimethyl-2-oxo-3a,9a-epoxynaphtho(2,3-b)furan-4-yl ester, (3R-(3alpha,3aalpha,4beta(Z),4abeta,5beta,6beta,8abeta,9aalpha))-

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  • Identifiers

    CAS number
    71047-01-3

    Molecular formula
    C20H28O6

    SMILES
    C/C=C(/C)\C(=O)O[C@H]1[C@@]2([C@H]([C@H](CC[C@@H]2C[C@@]34[C@@]1(O3)[C@H](C(=O)O4)C)O)C)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 41.87%
    Mint 32.02%
    Sweet 30.44%
    Woody 29.79%
    Spicy 28.18%
    Lactonic 24.63%
    Cooling 23.57%
    Herbal 22.06%
    Celery 20.76%
    Warm 19.57%

     

    Flavor
    Bitter 83.24%
    Cedarleaf 23.0%
    Ripe apricot 20.83%
    Sweet-like 20.81%
    Parsley 20.67%
    Lovage 20.31%
    Red fruit 20.31%
    Leaves 19.99%
    Broom 19.64%
    Heather 19.59%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    6.81 (neutral)

    Molecular weight
    364.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    471°C

    Flash point

    • 162.77 ˚C est.

  • Synonyms

    • 71047-01-3
    • ((1R,2S,3S,4R,5S,8R,10R,13R)-5-hydroxy-3,4,13-trimethyl-12-oxo-11,14-dioxatetracyclo(8.3.1.01,10.03,8)tetradecan-2-yl) (Z)-2-methylbut-2-enoate
    • [(1R,2S,3S,4R,5S,8R,10R,13R)-5-hydroxy-3,4,13-trimethyl-12-oxo-11,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradecan-2-yl] (Z)-2-methylbut-2-enoate
    • 2-Butenoic acid, 2-methyl-, decahydro-6-hydroxy-3,4a,5-trimethyl-2-oxo-3a,9a-epoxynaphtho(2,3-b)furan-4-yl ester, (3R-(3alpha,3aalpha,4beta(Z),4abeta,5beta,6beta,8abeta,9aalpha))-
    • 2-Butenoic acid, 2-methyl-, decahydro-6-hydroxy-3,4a,5-trimethyl-2-oxo-3a,9a-epoxynaphtho[2,3-b]furan-4-yl ester, [3R-[3alpha,3aalpha,4beta(Z),4abeta,5beta,6beta,8abeta,9aalpha]]-
    • RefChem:257928
    • DTXSID601100142
    • 2-Butenoic acid, 2-methyl-, decahydro-6-hydroxy-3,4a,5-trimethyl-2-oxo-3a,9a-epoxynaphtho[2,3-b]furan-4-yl ester, [3R-[3I+/-,3aI+/-,4I(2)(Z),4aI(2),5I(2),6I(2),8aI(2),9aI+/-]]-
    • 71047-01-3

  • Applications

    For CAS 71047-01-3, 2-Butenoic acid, 2-methyl-, decahydro-6-hydroxy-3,4a,5-trimethyl-2-oxo-3a,9a-epoxynaphtho(2,3-b)furan-4-yl ester, (3R-(3alpha,3aalpha,4beta(Z),4abeta,5beta,6beta,8abeta,9aalpha))-, is commonly used as an intermediate in organic synthesis, particularly in fragrance and pharmaceutical syntheses; it can act as a chiral building block and as a reactive monomer or crosslinking component in polymers and coatings/inks; it may be used in cosmetics/personal care formulations as an odor-related ingredient or fragrance intermediate; and its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 55.05
    methanol 59.46
    isopropanol 59.58
    water 0.14
    ethyl acetate 177.84
    n-propanol 68.12
    acetone 211.76
    n-butanol 70.14
    acetonitrile 97.3
    DMF 363.81
    toluene 117.61
    isobutanol 59.01
    1,4-dioxane 311.85
    methyl acetate 154.11
    THF 493.7
    2-butanone 195.42
    n-pentanol 50.53
    sec-butanol 55.78
    n-hexane 2.49
    ethylene glycol 16.69
    NMP 391.1
    cyclohexane 9.45
    DMSO 252.63
    n-butyl acetate 90.76
    n-octanol 19.06
    chloroform 323.03
    n-propyl acetate 91.57
    acetic acid 216.11
    dichloromethane 218.24
    cyclohexanone 314.0
    propylene glycol 20.75
    isopropyl acetate 144.66
    DMAc 403.55
    2-ethoxyethanol 122.49
    isopentanol 71.63
    n-heptane 1.73
    ethyl formate 80.55
    1,2-dichloroethane 153.5
    n-hexanol 59.35
    2-methoxyethanol 200.98
    isobutyl acetate 71.07
    tetrachloromethane 40.55
    n-pentyl acetate 62.76
    transcutol 215.46
    n-heptanol 30.78
    ethylbenzene 45.19
    MIBK 121.79
    2-propoxyethanol 187.0
    tert-butanol 68.08
    MTBE 70.37
    2-butoxyethanol 99.88
    propionic acid 107.79
    o-xylene 59.43
    formic acid 88.39
    diethyl ether 93.78
    m-xylene 62.54
    p-xylene 65.04
    chlorobenzene 120.53
    dimethyl carbonate 125.34
    n-octane 0.79
    formamide 143.09
    cyclopentanone 380.47
    2-pentanone 174.1
    anisole 103.34
    cyclopentyl methyl ether 173.72
    gamma-butyrolactone 378.8
    1-methoxy-2-propanol 166.88
    pyridine 281.61
    3-pentanone 143.71
    furfural 277.32
    n-dodecane 0.92
    diethylene glycol 130.63
    diisopropyl ether 31.8
    tert-amyl alcohol 57.57
    acetylacetone 249.19
    n-hexadecane 1.16
    acetophenone 129.15
    methyl propionate 159.6
    isopentyl acetate 96.54
    trichloroethylene 376.18
    n-nonanol 23.52
    cyclohexanol 91.1
    benzyl alcohol 102.17
    2-ethylhexanol 33.13
    isooctanol 26.91
    dipropyl ether 32.55
    1,2-dichlorobenzene 108.1
    ethyl lactate 57.31
    propylene carbonate 180.33
    n-methylformamide 143.53
    2-pentanol 49.36
    n-pentane 3.09
    1-propoxy-2-propanol 95.53
    1-methoxy-2-propyl acetate 155.2
    2-(2-methoxypropoxy) propanol 92.69
    mesitylene 34.84
    ε-caprolactone 267.03
    p-cymene 21.06
    epichlorohydrin 387.49
    1,1,1-trichloroethane 160.26
    2-aminoethanol 37.79
    morpholine-4-carbaldehyde 395.09
    sulfolane 346.61
    2,2,4-trimethylpentane 2.76
    2-methyltetrahydrofuran 255.89
    n-hexyl acetate 81.7
    isooctane 2.17
    2-(2-butoxyethoxy)ethanol 113.28
    sec-butyl acetate 81.8
    tert-butyl acetate 127.76
    decalin 6.18
    glycerin 54.01
    diglyme 215.9
    acrylic acid 113.93
    isopropyl myristate 32.56
    n-butyric acid 161.69
    acetyl acetate 171.33
    di(2-ethylhexyl) phthalate 46.71
    ethyl propionate 92.65
    nitromethane 353.05
    1,2-diethoxyethane 77.21
    benzonitrile 106.01
    trioctyl phosphate 28.89
    1-bromopropane 73.46
    gamma-valerolactone 520.85
    n-decanol 15.63
    triethyl phosphate 47.06
    4-methyl-2-pentanol 38.47
    propionitrile 93.06
    vinylene carbonate 184.65
    1,1,2-trichlorotrifluoroethane 254.11
    DMS 112.57
    cumene 27.74
    2-octanol 17.48
    2-hexanone 100.79
    octyl acetate 42.02
    limonene 27.37
    1,2-dimethoxyethane 196.12
    ethyl orthosilicate 43.55
    tributyl phosphate 33.98
    diacetone alcohol 132.38
    N,N-dimethylaniline 64.77
    acrylonitrile 119.71
    aniline 137.97
    1,3-propanediol 80.36
    bromobenzene 124.12
    dibromomethane 140.9
    1,1,2,2-tetrachloroethane 265.63
    2-methyl-cyclohexyl acetate 75.62
    tetrabutyl urea 49.88
    diisobutyl methanol 20.46
    2-phenylethanol 103.72
    styrene 56.79
    dioctyl adipate 55.58
    dimethyl sulfate 187.2
    ethyl butyrate 65.43
    methyl lactate 100.77
    butyl lactate 53.47
    diethyl carbonate 53.99
    propanediol butyl ether 59.2
    triethyl orthoformate 54.43
    p-tert-butyltoluene 20.19
    methyl 4-tert-butylbenzoate 92.01
    morpholine 325.71
    tert-butylamine 29.58
    n-dodecanol 11.17
    dimethoxymethane 251.2
    ethylene carbonate 163.61
    cyrene 138.56
    2-ethoxyethyl acetate 115.02
    2-ethylhexyl acetate 73.27
    1,2,4-trichlorobenzene 153.04
    4-methylpyridine 255.77
    dibutyl ether 21.6
    2,6-dimethyl-4-heptanol 20.46
    DEF 188.58
    dimethyl isosorbide 168.57
    tetrachloroethylene 166.12
    eugenol 92.98
    triacetin 97.2
    span 80 70.79
    1,4-butanediol 29.77
    1,1-dichloroethane 148.9
    2-methyl-1-pentanol 55.1
    methyl formate 110.01
    2-methyl-1-butanol 65.0
    n-decane 1.56
    butyronitrile 85.74
    3,7-dimethyl-1-octanol 25.84
    1-chlorooctane 10.44
    1-chlorotetradecane 4.88
    n-nonane 1.1
    undecane 1.14
    tert-butylcyclohexane 4.07
    cyclooctane 2.93
    cyclopentanol 102.01
    tetrahydropyran 230.51
    tert-amyl methyl ether 57.17
    2,5,8-trioxanonane 145.42
    1-hexene 14.03
    2-isopropoxyethanol 90.99
    2,2,2-trifluoroethanol 96.83
    methyl butyrate 107.53

    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