Heleniamarin

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  • Identifiers

    CAS number
    66607-74-7

    Molecular formula
    C17H22O5

    SMILES
    C[C@H]1C[C@@H]2[C@H]3[C@@H]([C@@]4(C1=CCC4=O)C)O[C@@]([C@]3(C(=O)O2)C)(C)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 39.31%
    Woody 34.74%
    Spicy 30.08%
    Sweet 28.68%
    Nutty 22.92%
    Lactonic 20.2%
    Tobacco 19.87%
    Burnt 19.72%
    Mint 19.56%
    Roasted 19.34%

     

    Flavor
    Bitter 90.93%
    Cedarleaf 22.06%
    Sweet-like 20.54%
    Ripe apricot 20.04%
    Red fruit 19.66%
    Lovage 19.32%
    Parsley 19.19%
    Fenugreek 18.88%
    Seedy 18.78%
    Cotton candy 18.74%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.8

    pKa est.
    5.83 (weak acid)

    Molecular weight
    306.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    921°C

    Flash point

    • 166.5 ˚C est.

  • Synonyms

    • Heleniamarin
    • 66607-74-7
    • DTXSID90216774
    • 2H-1,4-Dioxadicyclopent(cd,f)azulene-3,9-dione, 2a,4a,5,6,8,9a,9b,9c-octahydro-2-hydroxy-2,2a,6,9a-tetramethyl-, (2S-(2alpha,2abeta,4aalpha,6beta,9aalpha,9bbeta,9cbeta))-
    • (1S,2S,7S,9R,12S,13R,15S)-13-hydroxy-2,7,12,13-tetramethyl-10,14-dioxatetracyclo(7.5.1.02,6.012,15)pentadec-5-ene-3,11-dione
    • (1S,2S,7S,9R,12S,13R,15S)-13-hydroxy-2,7,12,13-tetramethyl-10,14-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-5-ene-3,11-dione
    • RefChem:145457
    • DTXCID20139265
    • (2R,2aS,4aR,6S,9aS,9bS,9cS)-2-Hydroxy-2,2a,6,9a-tetramethyl-2a,4a,5,6,8,9a,9b,9c-octahydro-2H-1,4-dioxadicyclopenta[cd,f]azulene-3,9-dione
    • 66607-74-7

  • Applications

    Heleniamarin (CAS 66607-74-7) has industrial uses as a chemical synthesis intermediate and as a fragrance-related odorant; it may serve as a solvent or co-solvent in formulation work; acts as a processing aid or stabilizer in coatings, inks, and polymer systems; and can appear in household cleaning products and cosmetics/personal care formulations where an aroma contribution is desired, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 26.97
    methanol 135.77
    isopropanol 40.09
    water 2.26
    ethyl acetate 100.13
    n-propanol 39.35
    acetone 227.49
    n-butanol 40.57
    acetonitrile 111.42
    DMF 768.85
    toluene 95.07
    isobutanol 33.14
    1,4-dioxane 276.96
    methyl acetate 128.34
    THF 431.48
    2-butanone 148.08
    n-pentanol 27.95
    sec-butanol 26.67
    n-hexane 1.24
    ethylene glycol 32.98
    NMP 522.0
    cyclohexane 4.34
    DMSO 424.71
    n-butyl acetate 51.94
    n-octanol 15.74
    chloroform 426.21
    n-propyl acetate 65.49
    acetic acid 109.66
    dichloromethane 314.6
    cyclohexanone 267.75
    propylene glycol 26.62
    isopropyl acetate 70.14
    DMAc 390.97
    2-ethoxyethanol 85.61
    isopentanol 34.96
    n-heptane 1.01
    ethyl formate 89.55
    1,2-dichloroethane 154.25
    n-hexanol 33.03
    2-methoxyethanol 194.01
    isobutyl acetate 47.76
    tetrachloromethane 41.62
    n-pentyl acetate 42.82
    transcutol 70.0
    n-heptanol 20.66
    ethylbenzene 34.5
    MIBK 70.42
    2-propoxyethanol 126.21
    tert-butanol 40.4
    MTBE 19.76
    2-butoxyethanol 58.72
    propionic acid 76.58
    o-xylene 47.31
    formic acid 112.11
    diethyl ether 34.97
    m-xylene 55.43
    p-xylene 58.16
    chlorobenzene 131.94
    dimethyl carbonate 161.04
    n-octane 0.65
    formamide 219.83
    cyclopentanone 431.22
    2-pentanone 110.02
    anisole 79.61
    cyclopentyl methyl ether 106.59
    gamma-butyrolactone 469.04
    1-methoxy-2-propanol 147.29
    pyridine 285.67
    3-pentanone 97.36
    furfural 402.13
    n-dodecane 0.81
    diethylene glycol 143.35
    diisopropyl ether 11.63
    tert-amyl alcohol 22.42
    acetylacetone 205.73
    n-hexadecane 1.02
    acetophenone 114.8
    methyl propionate 126.32
    isopentyl acetate 49.1
    trichloroethylene 402.55
    n-nonanol 17.4
    cyclohexanol 54.59
    benzyl alcohol 87.57
    2-ethylhexanol 19.02
    isooctanol 17.6
    dipropyl ether 18.51
    1,2-dichlorobenzene 121.79
    ethyl lactate 55.79
    propylene carbonate 187.35
    n-methylformamide 292.33
    2-pentanol 22.35
    n-pentane 1.24
    1-propoxy-2-propanol 62.46
    1-methoxy-2-propyl acetate 92.04
    2-(2-methoxypropoxy) propanol 53.72
    mesitylene 30.38
    ε-caprolactone 176.82
    p-cymene 17.15
    epichlorohydrin 349.68
    1,1,1-trichloroethane 136.22
    2-aminoethanol 42.39
    morpholine-4-carbaldehyde 461.69
    sulfolane 460.67
    2,2,4-trimethylpentane 0.97
    2-methyltetrahydrofuran 130.81
    n-hexyl acetate 49.97
    isooctane 1.01
    2-(2-butoxyethoxy)ethanol 52.65
    sec-butyl acetate 44.36
    tert-butyl acetate 63.76
    decalin 3.42
    glycerin 79.55
    diglyme 120.31
    acrylic acid 103.46
    isopropyl myristate 22.28
    n-butyric acid 89.5
    acetyl acetate 121.19
    di(2-ethylhexyl) phthalate 36.44
    ethyl propionate 70.84
    nitromethane 416.96
    1,2-diethoxyethane 32.85
    benzonitrile 128.98
    trioctyl phosphate 25.1
    1-bromopropane 47.13
    gamma-valerolactone 492.18
    n-decanol 12.81
    triethyl phosphate 34.83
    4-methyl-2-pentanol 19.04
    propionitrile 84.5
    vinylene carbonate 249.67
    1,1,2-trichlorotrifluoroethane 242.17
    DMS 89.81
    cumene 20.6
    2-octanol 12.89
    2-hexanone 67.31
    octyl acetate 29.36
    limonene 19.09
    1,2-dimethoxyethane 184.35
    ethyl orthosilicate 28.31
    tributyl phosphate 27.53
    diacetone alcohol 85.08
    N,N-dimethylaniline 56.17
    acrylonitrile 161.61
    aniline 105.51
    1,3-propanediol 66.09
    bromobenzene 144.08
    dibromomethane 150.2
    1,1,2,2-tetrachloroethane 271.9
    2-methyl-cyclohexyl acetate 50.55
    tetrabutyl urea 43.27
    diisobutyl methanol 12.76
    2-phenylethanol 74.39
    styrene 43.23
    dioctyl adipate 39.34
    dimethyl sulfate 282.98
    ethyl butyrate 43.79
    methyl lactate 116.05
    butyl lactate 40.14
    diethyl carbonate 39.59
    propanediol butyl ether 42.69
    triethyl orthoformate 35.34
    p-tert-butyltoluene 15.93
    methyl 4-tert-butylbenzoate 69.7
    morpholine 229.71
    tert-butylamine 14.66
    n-dodecanol 9.3
    dimethoxymethane 344.86
    ethylene carbonate 187.08
    cyrene 127.24
    2-ethoxyethyl acetate 64.74
    2-ethylhexyl acetate 41.2
    1,2,4-trichlorobenzene 144.92
    4-methylpyridine 229.58
    dibutyl ether 12.3
    2,6-dimethyl-4-heptanol 12.76
    DEF 137.9
    dimethyl isosorbide 120.65
    tetrachloroethylene 178.73
    eugenol 75.65
    triacetin 73.68
    span 80 45.81
    1,4-butanediol 31.4
    1,1-dichloroethane 128.21
    2-methyl-1-pentanol 25.34
    methyl formate 286.46
    2-methyl-1-butanol 28.86
    n-decane 1.38
    butyronitrile 65.56
    3,7-dimethyl-1-octanol 16.19
    1-chlorooctane 8.5
    1-chlorotetradecane 3.92
    n-nonane 1.03
    undecane 1.01
    tert-butylcyclohexane 2.21
    cyclooctane 1.55
    cyclopentanol 81.45
    tetrahydropyran 123.96
    tert-amyl methyl ether 18.9
    2,5,8-trioxanonane 87.73
    1-hexene 6.59
    2-isopropoxyethanol 55.37
    2,2,2-trifluoroethanol 89.59
    methyl butyrate 88.88

    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