(1'S,2R,4S,5'R)-5,7-dihydroxy-4-(2-methylpropyl)-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-6,8-dicarbaldehyde

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  • Identifiers

    CAS number
    77844-94-1

    Molecular formula
    C23H30O5

    SMILES
    CC(C)C[C@H]1C[C@@]2(CC[C@@]3([C@H]2C3)C(C)C)OC4=C(C(=C(C(=C14)O)C=O)O)C=O

    Safety labels

  • Odor profile

    Fragrance
    Woody 42.31%
    Spicy 42.29%
    Herbal 35.47%
    Odorless 33.36%
    Green 28.42%
    Mint 28.3%
    Phenolic 24.62%
    Fresh 23.68%
    Cooling 23.43%
    Dry 22.11%

     

    Flavor
    Bitter 81.01%
    Herbal 26.36%
    Cedarleaf 22.11%
    Lovage 20.47%
    Bland 19.92%
    Parsley 19.65%
    Green pepper 18.81%
    Ripe apricot 18.7%
    Red fruit 18.61%
    Heather 18.56%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.5

    pKa est.
    9.05 (weak base)

    Molecular weight
    386.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    535°C

    Flash point

    • 174.96 ˚C est.

  • Synonyms

    • DTXSID701318148
    • 77844-94-1
    • (1'R,2R,4S,5'S)-5,7-Dihydroxy-4-(2-methylpropyl)-5'-(propan-2-yl)-3,4-dihydrospiro[[1]benzopyran-2,2'-bicyclo[3.1.0]hexane]-6,8-dicarbaldehyde
    • 77844-94-1

  • Applications

    Chemical name and CAS reference: (1'S,2R,4S,5'R)-5,7-dihydroxy-4-(2-methylpropyl)-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-6,8-dicarbaldehyde; CAS 77844-94-1. In practical applications, the compound is regarded as a synthetic intermediate, particularly a chiral building block for pharmaceutical synthesis; it can also serve as a functional component for polymers and plastics via its aldehyde groups. Its aldehyde functionality enables use as a fragrance intermediate or odorant precursor in perfumery and household products, as well as a reactive component in coatings/inks formulations. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 48.24
    methanol 47.0
    isopropanol 54.99
    water 0.08
    ethyl acetate 145.87
    n-propanol 61.31
    acetone 208.27
    n-butanol 62.1
    acetonitrile 79.74
    DMF 338.96
    toluene 61.12
    isobutanol 51.0
    1,4-dioxane 202.5
    methyl acetate 157.19
    THF 556.05
    2-butanone 187.58
    n-pentanol 39.39
    sec-butanol 45.64
    n-hexane 1.47
    ethylene glycol 20.28
    NMP 388.75
    cyclohexane 4.03
    DMSO 283.74
    n-butyl acetate 92.52
    n-octanol 15.67
    chloroform 390.07
    n-propyl acetate 87.37
    acetic acid 158.57
    dichloromethane 289.08
    cyclohexanone 275.4
    propylene glycol 39.8
    isopropyl acetate 124.29
    DMAc 367.89
    2-ethoxyethanol 97.35
    isopentanol 61.68
    n-heptane 1.44
    ethyl formate 73.14
    1,2-dichloroethane 185.71
    n-hexanol 42.03
    2-methoxyethanol 197.76
    isobutyl acetate 71.92
    tetrachloromethane 33.16
    n-pentyl acetate 64.72
    transcutol 325.19
    n-heptanol 21.8
    ethylbenzene 21.07
    MIBK 116.44
    2-propoxyethanol 167.4
    tert-butanol 69.31
    MTBE 73.76
    2-butoxyethanol 85.47
    propionic acid 100.79
    o-xylene 30.26
    formic acid 51.69
    diethyl ether 67.72
    m-xylene 40.67
    p-xylene 30.77
    chlorobenzene 100.04
    dimethyl carbonate 124.67
    n-octane 0.65
    formamide 91.32
    cyclopentanone 424.39
    2-pentanone 166.24
    anisole 73.6
    cyclopentyl methyl ether 159.56
    gamma-butyrolactone 437.44
    1-methoxy-2-propanol 199.66
    pyridine 181.29
    3-pentanone 126.04
    furfural 280.9
    n-dodecane 0.7
    diethylene glycol 127.68
    diisopropyl ether 25.47
    tert-amyl alcohol 51.62
    acetylacetone 250.64
    n-hexadecane 0.86
    acetophenone 94.65
    methyl propionate 160.37
    isopentyl acetate 96.01
    trichloroethylene 470.37
    n-nonanol 17.46
    cyclohexanol 68.58
    benzyl alcohol 67.73
    2-ethylhexanol 24.94
    isooctanol 20.92
    dipropyl ether 34.16
    1,2-dichlorobenzene 99.15
    ethyl lactate 70.22
    propylene carbonate 213.6
    n-methylformamide 143.0
    2-pentanol 42.3
    n-pentane 1.92
    1-propoxy-2-propanol 109.7
    1-methoxy-2-propyl acetate 174.22
    2-(2-methoxypropoxy) propanol 102.98
    mesitylene 21.98
    ε-caprolactone 231.13
    p-cymene 16.36
    epichlorohydrin 486.95
    1,1,1-trichloroethane 184.72
    2-aminoethanol 42.05
    morpholine-4-carbaldehyde 357.46
    sulfolane 501.62
    2,2,4-trimethylpentane 2.33
    2-methyltetrahydrofuran 218.77
    n-hexyl acetate 75.82
    isooctane 2.07
    2-(2-butoxyethoxy)ethanol 125.9
    sec-butyl acetate 73.13
    tert-butyl acetate 144.12
    decalin 2.99
    glycerin 87.12
    diglyme 218.29
    acrylic acid 112.51
    isopropyl myristate 31.08
    n-butyric acid 143.98
    acetyl acetate 137.25
    di(2-ethylhexyl) phthalate 40.81
    ethyl propionate 83.45
    nitromethane 322.87
    1,2-diethoxyethane 86.92
    benzonitrile 78.92
    trioctyl phosphate 27.57
    1-bromopropane 65.52
    gamma-valerolactone 563.08
    n-decanol 12.21
    triethyl phosphate 46.95
    4-methyl-2-pentanol 35.07
    propionitrile 79.73
    vinylene carbonate 196.04
    1,1,2-trichlorotrifluoroethane 325.98
    DMS 123.11
    cumene 14.85
    2-octanol 13.53
    2-hexanone 89.16
    octyl acetate 40.99
    limonene 21.87
    1,2-dimethoxyethane 163.54
    ethyl orthosilicate 41.89
    tributyl phosphate 35.35
    diacetone alcohol 172.95
    N,N-dimethylaniline 44.78
    acrylonitrile 115.26
    aniline 93.4
    1,3-propanediol 82.52
    bromobenzene 104.65
    dibromomethane 152.19
    1,1,2,2-tetrachloroethane 335.58
    2-methyl-cyclohexyl acetate 70.5
    tetrabutyl urea 42.92
    diisobutyl methanol 20.26
    2-phenylethanol 76.87
    styrene 26.72
    dioctyl adipate 51.88
    dimethyl sulfate 209.43
    ethyl butyrate 67.81
    methyl lactate 134.11
    butyl lactate 67.83
    diethyl carbonate 50.7
    propanediol butyl ether 74.37
    triethyl orthoformate 57.42
    p-tert-butyltoluene 17.77
    methyl 4-tert-butylbenzoate 88.66
    morpholine 254.87
    tert-butylamine 28.19
    n-dodecanol 8.78
    dimethoxymethane 253.75
    ethylene carbonate 167.34
    cyrene 134.54
    2-ethoxyethyl acetate 128.13
    2-ethylhexyl acetate 71.45
    1,2,4-trichlorobenzene 137.64
    4-methylpyridine 168.94
    dibutyl ether 19.8
    2,6-dimethyl-4-heptanol 20.26
    DEF 156.26
    dimethyl isosorbide 192.76
    tetrachloroethylene 170.57
    eugenol 80.12
    triacetin 117.41
    span 80 77.81
    1,4-butanediol 29.09
    1,1-dichloroethane 186.09
    2-methyl-1-pentanol 40.08
    methyl formate 113.74
    2-methyl-1-butanol 54.89
    n-decane 1.13
    butyronitrile 72.99
    3,7-dimethyl-1-octanol 23.28
    1-chlorooctane 9.04
    1-chlorotetradecane 3.93
    n-nonane 0.85
    undecane 0.86
    tert-butylcyclohexane 2.66
    cyclooctane 1.62
    cyclopentanol 98.83
    tetrahydropyran 166.45
    tert-amyl methyl ether 55.36
    2,5,8-trioxanonane 149.52
    1-hexene 8.66
    2-isopropoxyethanol 80.24
    2,2,2-trifluoroethanol 82.72
    methyl butyrate 104.13

    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