rel-(+)-(3aR,4R,4aS,7aS,8S)-3a,4,4a,5,6,7,7a,8-Octahydro-4,7a-dihydroxy-6,6,8-trimethylazuleno[5,6-c]furan-1(3H)-one

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  • Identifiers

    CAS number
    72601-39-9

    Molecular formula
    C15H22O4

    SMILES
    C[C@@H]1C=C2[C@@H](COC2=O)[C@@H]([C@@H]3[C@]1(CC(C3)(C)C)O)O

    Safety labels

  • Odor profile

    Fragrance
    Spicy 43.51%
    Woody 36.99%
    Odorless 35.96%
    Sweet 33.3%
    Mint 31.06%
    Herbal 27.09%
    Cooling 24.56%
    Phenolic 24.07%
    Camphoreous 22.25%
    Lactonic 21.91%

     

    Flavor
    Bitter 82.05%
    Minty 23.17%
    Cedarleaf 22.92%
    Fatty 22.79%
    Ripe apricot 21.01%
    Sweet-like 20.7%
    Lovage 20.67%
    Red fruit 20.58%
    Leaves 20.16%
    Soil 19.82%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    6.43 (neutral)

    Molecular weight
    266.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    697°C

    Flash point

    • 186.5 ˚C est.

  • Synonyms

    • DTXSID001106130
    • 72601-39-9
    • rel-(+)-(3aR,4R,4aS,7aS,8S)-3a,4,4a,5,6,7,7a,8-Octahydro-4,7a-dihydroxy-6,6,8-trimethylazuleno[5,6-c]furan-1(3H)-one
    • 72601-39-9

  • Applications

    For the chemical rel-(+)-(3aR,4R,4aS,7aS,8S)-3a,4,4a,5,6,7,7a,8-Octahydro-4,7a-dihydroxy-6,6,8-trimethylazuleno[5,6-c]furan-1(3H)-one (CAS 72601-39-9), practical applications are typically found in: fragrance and aroma production as a component or intermediate; cosmetics/personal care as a fragrance ingredient and structural element in complex formulations; as a chiral intermediate for pharmaceutical synthesis; and as a specialty building block in industrial manufacturing, coatings, or inks, with use governed by local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 108.5
    methanol 333.71
    isopropanol 131.84
    water 3.48
    ethyl acetate 101.25
    n-propanol 109.14
    acetone 183.82
    n-butanol 92.65
    acetonitrile 100.89
    DMF 427.5
    toluene 31.24
    isobutanol 76.7
    1,4-dioxane 188.97
    methyl acetate 103.81
    THF 555.85
    2-butanone 124.42
    n-pentanol 48.55
    sec-butanol 61.05
    n-hexane 1.04
    ethylene glycol 93.6
    NMP 222.96
    cyclohexane 1.7
    DMSO 473.69
    n-butyl acetate 70.98
    n-octanol 36.17
    chloroform 260.9
    n-propyl acetate 64.85
    acetic acid 172.17
    dichloromethane 179.49
    cyclohexanone 155.79
    propylene glycol 85.29
    isopropyl acetate 84.75
    DMAc 240.68
    2-ethoxyethanol 137.9
    isopentanol 80.22
    n-heptane 1.39
    ethyl formate 98.02
    1,2-dichloroethane 110.01
    n-hexanol 66.86
    2-methoxyethanol 312.39
    isobutyl acetate 54.1
    tetrachloromethane 23.73
    n-pentyl acetate 59.02
    transcutol 175.89
    n-heptanol 44.05
    ethylbenzene 18.4
    MIBK 91.91
    2-propoxyethanol 198.69
    tert-butanol 114.94
    MTBE 41.08
    2-butoxyethanol 114.91
    propionic acid 95.62
    o-xylene 21.85
    formic acid 202.81
    diethyl ether 46.35
    m-xylene 33.36
    p-xylene 23.69
    chlorobenzene 53.14
    dimethyl carbonate 97.91
    n-octane 1.1
    formamide 207.21
    cyclopentanone 292.4
    2-pentanone 114.61
    anisole 56.93
    cyclopentyl methyl ether 102.88
    gamma-butyrolactone 315.48
    1-methoxy-2-propanol 256.68
    pyridine 118.04
    3-pentanone 68.64
    furfural 237.69
    n-dodecane 1.29
    diethylene glycol 222.5
    diisopropyl ether 16.28
    tert-amyl alcohol 54.03
    acetylacetone 166.72
    n-hexadecane 1.51
    acetophenone 77.63
    methyl propionate 103.67
    isopentyl acetate 72.49
    trichloroethylene 248.86
    n-nonanol 33.21
    cyclohexanol 57.52
    benzyl alcohol 72.5
    2-ethylhexanol 32.82
    isooctanol 36.21
    dipropyl ether 23.65
    1,2-dichlorobenzene 56.94
    ethyl lactate 69.03
    propylene carbonate 163.49
    n-methylformamide 256.03
    2-pentanol 51.63
    n-pentane 1.29
    1-propoxy-2-propanol 110.8
    1-methoxy-2-propyl acetate 116.31
    2-(2-methoxypropoxy) propanol 83.28
    mesitylene 19.06
    ε-caprolactone 138.49
    p-cymene 17.15
    epichlorohydrin 308.53
    1,1,1-trichloroethane 80.3
    2-aminoethanol 116.45
    morpholine-4-carbaldehyde 254.53
    sulfolane 334.93
    2,2,4-trimethylpentane 1.39
    2-methyltetrahydrofuran 138.54
    n-hexyl acetate 70.32
    isooctane 1.8
    2-(2-butoxyethoxy)ethanol 105.76
    sec-butyl acetate 46.95
    tert-butyl acetate 83.18
    decalin 2.31
    glycerin 178.35
    diglyme 181.55
    acrylic acid 104.75
    isopropyl myristate 27.0
    n-butyric acid 132.17
    acetyl acetate 86.6
    di(2-ethylhexyl) phthalate 40.56
    ethyl propionate 60.79
    nitromethane 290.0
    1,2-diethoxyethane 49.86
    benzonitrile 85.56
    trioctyl phosphate 32.84
    1-bromopropane 39.72
    gamma-valerolactone 325.12
    n-decanol 23.31
    triethyl phosphate 34.6
    4-methyl-2-pentanol 41.32
    propionitrile 86.09
    vinylene carbonate 158.21
    1,1,2-trichlorotrifluoroethane 240.2
    DMS 77.91
    cumene 16.02
    2-octanol 27.71
    2-hexanone 58.61
    octyl acetate 36.24
    limonene 18.81
    1,2-dimethoxyethane 188.32
    ethyl orthosilicate 30.47
    tributyl phosphate 33.22
    diacetone alcohol 130.74
    N,N-dimethylaniline 42.42
    acrylonitrile 135.81
    aniline 59.33
    1,3-propanediol 168.78
    bromobenzene 47.86
    dibromomethane 95.48
    1,1,2,2-tetrachloroethane 178.16
    2-methyl-cyclohexyl acetate 48.58
    tetrabutyl urea 46.05
    diisobutyl methanol 21.84
    2-phenylethanol 81.48
    styrene 18.84
    dioctyl adipate 41.39
    dimethyl sulfate 172.11
    ethyl butyrate 48.4
    methyl lactate 119.49
    butyl lactate 65.28
    diethyl carbonate 39.08
    propanediol butyl ether 97.88
    triethyl orthoformate 37.34
    p-tert-butyltoluene 16.54
    methyl 4-tert-butylbenzoate 79.11
    morpholine 197.67
    tert-butylamine 35.65
    n-dodecanol 16.58
    dimethoxymethane 287.61
    ethylene carbonate 131.63
    cyrene 116.62
    2-ethoxyethyl acetate 88.98
    2-ethylhexyl acetate 51.08
    1,2,4-trichlorobenzene 72.99
    4-methylpyridine 107.91
    dibutyl ether 18.71
    2,6-dimethyl-4-heptanol 21.84
    DEF 97.43
    dimethyl isosorbide 146.01
    tetrachloroethylene 107.7
    eugenol 90.94
    triacetin 76.07
    span 80 71.6
    1,4-butanediol 67.74
    1,1-dichloroethane 100.15
    2-methyl-1-pentanol 42.75
    methyl formate 225.93
    2-methyl-1-butanol 57.78
    n-decane 2.18
    butyronitrile 81.94
    3,7-dimethyl-1-octanol 33.62
    1-chlorooctane 13.86
    1-chlorotetradecane 5.4
    n-nonane 1.76
    undecane 1.63
    tert-butylcyclohexane 2.21
    cyclooctane 1.1
    cyclopentanol 93.56
    tetrahydropyran 109.47
    tert-amyl methyl ether 31.59
    2,5,8-trioxanonane 123.98
    1-hexene 5.98
    2-isopropoxyethanol 93.01
    2,2,2-trifluoroethanol 112.91
    methyl butyrate 77.19

    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