(3aS,7aR,10R,11aS,11bS)-Decahydro-10-hydroxy-7a-methyl-3-methylene-2H-furo(3',2':7,8)cycloocta(1,2-b)pyran-2,6(7H)-dione

Overview IFRA Request a quote

  • Identifiers

    CAS number
    120674-40-0

    Molecular formula
    C15H20O5

    SMILES
    C[C@]12CC[C@@H](O[C@@H]1[C@@H]3[C@@H](CCC(=O)C2)C(=C)C(=O)O3)O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 40.68%
    Nutty 34.97%
    Caramellic 32.79%
    Spicy 32.16%
    Odorless 31.08%
    Woody 29.84%
    Burnt 29.3%
    Coumarinic 25.57%
    Mint 25.03%
    Tobacco 24.63%

     

    Flavor
    Bitter 83.98%
    Cedarleaf 21.09%
    Fenugreek 20.85%
    Lovage 20.45%
    Minty 20.22%
    Seedy 20.03%
    Leaves 19.97%
    Cotton candy 19.92%
    Sweet-like 19.73%
    Naphthalic 19.65%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    7.89 (neutral)

    Molecular weight
    280.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    895°C

    Flash point

    • 201.91 ˚C est.

  • Synonyms

    • 120674-40-0
    • (3aS,7aR,10R,11aS,11bS)-Decahydro-10-hydroxy-7a-methyl-3-methylene-2H-furo(3',2':7,8)cycloocta(1,2-b)pyran-2,6(7H)-dione
    • (3aS,7aR,10R,11aS,11bS)-Decahydro-10-hydroxy-7a-methyl-3-methylene-2H-furo[3',2':7,8]cycloocta[1,2-b]pyran-2,6(7H)-dione
    • RefChem:207883
    • Vulgarolid
    • SCHEMBL29934427
    • DTXSID601105097
    • NS00094034
    • (3aS,7aR,10R,11aS,11bS)-Decahydro-10-hydroxy-7a-methyl-3-methylene-2H-furo[3a(2),2a(2):7,8]cycloocta[1,2-b]pyran-2,6(7H)-dione
    • 120674-40-0

  • Applications

    For the chemical (3aS,7aR,10R,11aS,11bS)-Decahydro-10-hydroxy-7a-methyl-3-methylene-2H-furo(3',2':7,8)cycloocta(1,2-b)pyran-2,6(7H)-dione (CAS 120674-40-0), practical uses include as a pharmaceutical intermediate and a chiral building block for asymmetric synthesis; it may also be evaluated for the synthesis of agrochemicals. In cosmetics and personal care, it can serve as a fragrance intermediate or odorant component in formulations; in industrial manufacturing it is treated as a specialty chemical for synthetic routes to more complex molecules, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 53.89
    methanol 170.89
    isopropanol 51.88
    water 4.67
    ethyl acetate 38.68
    n-propanol 44.29
    acetone 108.03
    n-butanol 45.05
    acetonitrile 36.44
    DMF 248.06
    toluene 22.25
    isobutanol 31.9
    1,4-dioxane 107.73
    methyl acetate 46.02
    THF 162.72
    2-butanone 67.72
    n-pentanol 27.82
    sec-butanol 22.03
    n-hexane 0.17
    ethylene glycol 37.61
    NMP 137.96
    cyclohexane 0.94
    DMSO 341.58
    n-butyl acetate 34.75
    n-octanol 16.09
    chloroform 120.17
    n-propyl acetate 33.03
    acetic acid 139.14
    dichloromethane 102.38
    cyclohexanone 122.59
    propylene glycol 22.94
    isopropyl acetate 33.75
    DMAc 183.88
    2-ethoxyethanol 96.51
    isopentanol 45.39
    n-heptane 0.27
    ethyl formate 58.04
    1,2-dichloroethane 56.19
    n-hexanol 28.49
    2-methoxyethanol 176.8
    isobutyl acetate 25.76
    tetrachloromethane 9.03
    n-pentyl acetate 29.04
    transcutol 161.73
    n-heptanol 20.79
    ethylbenzene 10.28
    MIBK 41.74
    2-propoxyethanol 95.63
    tert-butanol 44.2
    MTBE 9.04
    2-butoxyethanol 61.67
    propionic acid 53.27
    o-xylene 15.5
    formic acid 169.02
    diethyl ether 11.36
    m-xylene 17.32
    p-xylene 15.94
    chlorobenzene 32.64
    dimethyl carbonate 42.55
    n-octane 0.3
    formamide 198.06
    cyclopentanone 147.23
    2-pentanone 56.72
    anisole 30.45
    cyclopentyl methyl ether 30.24
    gamma-butyrolactone 153.51
    1-methoxy-2-propanol 113.06
    pyridine 94.29
    3-pentanone 31.73
    furfural 167.29
    n-dodecane 0.53
    diethylene glycol 117.65
    diisopropyl ether 4.01
    tert-amyl alcohol 21.67
    acetylacetone 86.73
    n-hexadecane 0.62
    acetophenone 53.03
    methyl propionate 40.83
    isopentyl acetate 35.73
    trichloroethylene 134.22
    n-nonanol 16.52
    cyclohexanol 33.6
    benzyl alcohol 57.67
    2-ethylhexanol 14.3
    isooctanol 17.49
    dipropyl ether 6.71
    1,2-dichlorobenzene 32.62
    ethyl lactate 36.73
    propylene carbonate 85.31
    n-methylformamide 133.53
    2-pentanol 17.72
    n-pentane 0.24
    1-propoxy-2-propanol 49.27
    1-methoxy-2-propyl acetate 52.24
    2-(2-methoxypropoxy) propanol 54.44
    mesitylene 10.07
    ε-caprolactone 85.56
    p-cymene 8.95
    epichlorohydrin 150.11
    1,1,1-trichloroethane 30.83
    2-aminoethanol 47.12
    morpholine-4-carbaldehyde 176.24
    sulfolane 181.1
    2,2,4-trimethylpentane 0.36
    2-methyltetrahydrofuran 45.87
    n-hexyl acetate 33.52
    isooctane 0.37
    2-(2-butoxyethoxy)ethanol 74.6
    sec-butyl acetate 21.59
    tert-butyl acetate 33.16
    decalin 0.89
    glycerin 65.96
    diglyme 126.49
    acrylic acid 63.15
    isopropyl myristate 14.9
    n-butyric acid 80.35
    acetyl acetate 42.77
    di(2-ethylhexyl) phthalate 26.99
    ethyl propionate 26.03
    nitromethane 169.47
    1,2-diethoxyethane 31.44
    benzonitrile 61.67
    trioctyl phosphate 19.49
    1-bromopropane 13.52
    gamma-valerolactone 196.8
    n-decanol 11.98
    triethyl phosphate 19.9
    4-methyl-2-pentanol 16.38
    propionitrile 31.57
    vinylene carbonate 96.44
    1,1,2-trichlorotrifluoroethane 128.43
    DMS 40.22
    cumene 7.99
    2-octanol 11.81
    2-hexanone 34.45
    octyl acetate 19.87
    limonene 9.02
    1,2-dimethoxyethane 123.2
    ethyl orthosilicate 16.72
    tributyl phosphate 21.23
    diacetone alcohol 61.93
    N,N-dimethylaniline 23.34
    acrylonitrile 60.55
    aniline 41.65
    1,3-propanediol 88.67
    bromobenzene 27.24
    dibromomethane 47.89
    1,1,2,2-tetrachloroethane 85.36
    2-methyl-cyclohexyl acetate 27.51
    tetrabutyl urea 31.66
    diisobutyl methanol 9.57
    2-phenylethanol 49.99
    styrene 11.22
    dioctyl adipate 26.05
    dimethyl sulfate 80.3
    ethyl butyrate 24.71
    methyl lactate 52.13
    butyl lactate 36.92
    diethyl carbonate 20.84
    propanediol butyl ether 53.3
    triethyl orthoformate 19.9
    p-tert-butyltoluene 7.58
    methyl 4-tert-butylbenzoate 46.74
    morpholine 109.7
    tert-butylamine 11.21
    n-dodecanol 8.77
    dimethoxymethane 120.37
    ethylene carbonate 77.88
    cyrene 78.55
    2-ethoxyethyl acetate 46.92
    2-ethylhexyl acetate 25.24
    1,2,4-trichlorobenzene 40.46
    4-methylpyridine 78.74
    dibutyl ether 9.08
    2,6-dimethyl-4-heptanol 9.57
    DEF 59.84
    dimethyl isosorbide 87.98
    tetrachloroethylene 58.02
    eugenol 53.51
    triacetin 45.34
    span 80 42.74
    1,4-butanediol 39.92
    1,1-dichloroethane 39.27
    2-methyl-1-pentanol 27.59
    methyl formate 118.79
    2-methyl-1-butanol 29.45
    n-decane 0.8
    butyronitrile 33.56
    3,7-dimethyl-1-octanol 16.95
    1-chlorooctane 5.19
    1-chlorotetradecane 2.43
    n-nonane 0.55
    undecane 0.63
    tert-butylcyclohexane 0.63
    cyclooctane 0.42
    cyclopentanol 39.04
    tetrahydropyran 46.18
    tert-amyl methyl ether 8.8
    2,5,8-trioxanonane 89.78
    1-hexene 1.45
    2-isopropoxyethanol 56.99
    2,2,2-trifluoroethanol 72.59
    methyl butyrate 40.34

    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