Cyclocalamin

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  • Identifiers

    CAS number
    74751-39-6

    Molecular formula
    C27H34O9

    SMILES
    C[C@@]12CC[C@@H]3[C@@]4([C@@H](C(=O)C([C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)O)C(OC4CC(=O)OC)(C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 36.42%
    Woody 36.14%
    Sweet 29.74%
    Spicy 25.48%
    Mint 25.25%
    Fresh 22.0%
    Cooling 20.55%
    Tobacco 19.53%
    Dry 19.52%
    Herbal 18.45%

     

    Flavor
    Bitter 91.59%
    Cedarleaf 22.31%
    Sweet-like 21.04%
    Ripe apricot 20.31%
    Bland 20.17%
    Parsley 20.01%
    Red fruit 19.85%
    Broom 19.34%
    Heather 19.24%
    Old wood 19.11%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    4.85 (weak acid)

    Molecular weight
    502.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    306°C

    Flash point

    • 171.98 ˚C est.

  • Synonyms

    • Cyclocalamin
    • 74751-39-6
    • methyl 2-(7-(furan-3-yl)-18-hydroxy-1,8,12,15,15-pentamethyl-5,17-dioxo-3,6,14-trioxapentacyclo(9.7.0.02,4.02,8.012,16)octadecan-13-yl)acetate
    • methyl 2-[7-(furan-3-yl)-18-hydroxy-1,8,12,15,15-pentamethyl-5,17-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate
    • RefChem:129415
    • DTXSID601318090
    • Methyl [(3aR,5aS,5bR,6aS,9S,9aS,11aR,11bR)-9-(furan-3-yl)-5-hydroxy-3,3,5a,9a,11b-pentamethyl-4,7-dioxotetradecahydrofuro[3',4':5,6]naphtho[2,1-c]oxireno[d]pyran-1-yl]acetate
    • 74751-39-6

  • Applications

    Cyclocalamin, CAS 74751-39-6, is typically used as an intermediate in chemical synthesis; it may serve as a solvent or processing aid in industrial manufacturing; it can be evaluated as a component in coatings and inks as a solvent or diluent, and in polymer materials as a processing additive; it may be explored for fragrance or odorant applications in perfumery, or as a specialty ingredient in cosmetics/personal care formulations; its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.83
    methanol 2.85
    isopropanol 0.31
    water 0.02
    ethyl acetate 4.46
    n-propanol 0.71
    acetone 18.68
    n-butanol 0.41
    acetonitrile 22.19
    DMF 33.17
    toluene 1.81
    isobutanol 0.45
    1,4-dioxane 13.0
    methyl acetate 9.23
    THF 22.49
    2-butanone 7.78
    n-pentanol 0.68
    sec-butanol 0.24
    n-hexane 0.02
    ethylene glycol 1.29
    NMP 59.39
    cyclohexane 0.06
    DMSO 44.17
    n-butyl acetate 2.38
    n-octanol 0.45
    chloroform 20.75
    n-propyl acetate 3.66
    acetic acid 20.22
    dichloromethane 18.65
    cyclohexanone 14.87
    propylene glycol 0.61
    isopropyl acetate 2.62
    DMAc 38.87
    2-ethoxyethanol 5.28
    isopentanol 0.45
    n-heptane 0.02
    ethyl formate 5.55
    1,2-dichloroethane 8.82
    n-hexanol 0.6
    2-methoxyethanol 6.66
    isobutyl acetate 2.58
    tetrachloromethane 1.52
    n-pentyl acetate 2.37
    transcutol 4.73
    n-heptanol 0.61
    ethylbenzene 0.67
    MIBK 2.77
    2-propoxyethanol 7.03
    tert-butanol 0.45
    MTBE 0.56
    2-butoxyethanol 4.12
    propionic acid 4.21
    o-xylene 0.95
    formic acid 11.11
    diethyl ether 0.95
    m-xylene 0.91
    p-xylene 1.3
    chlorobenzene 4.74
    dimethyl carbonate 9.25
    n-octane 0.01
    formamide 16.67
    cyclopentanone 31.0
    2-pentanone 4.11
    anisole 2.89
    cyclopentyl methyl ether 2.67
    gamma-butyrolactone 38.04
    1-methoxy-2-propanol 3.43
    pyridine 17.14
    3-pentanone 4.27
    furfural 34.05
    n-dodecane 0.02
    diethylene glycol 7.97
    diisopropyl ether 0.22
    tert-amyl alcohol 0.35
    acetylacetone 14.52
    n-hexadecane 0.02
    acetophenone 6.58
    methyl propionate 6.24
    isopentyl acetate 2.24
    trichloroethylene 29.06
    n-nonanol 0.57
    cyclohexanol 0.61
    benzyl alcohol 3.55
    2-ethylhexanol 0.43
    isooctanol 0.56
    dipropyl ether 0.66
    1,2-dichlorobenzene 4.69
    ethyl lactate 3.06
    propylene carbonate 12.53
    n-methylformamide 16.23
    2-pentanol 0.17
    n-pentane 0.02
    1-propoxy-2-propanol 2.85
    1-methoxy-2-propyl acetate 5.31
    2-(2-methoxypropoxy) propanol 4.29
    mesitylene 0.45
    ε-caprolactone 10.94
    p-cymene 0.51
    epichlorohydrin 31.87
    1,1,1-trichloroethane 6.83
    2-aminoethanol 1.57
    morpholine-4-carbaldehyde 35.97
    sulfolane 52.37
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 4.96
    n-hexyl acetate 2.32
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 4.43
    sec-butyl acetate 1.81
    tert-butyl acetate 2.65
    decalin 0.05
    glycerin 2.85
    diglyme 9.63
    acrylic acid 9.28
    isopropyl myristate 0.8
    n-butyric acid 3.57
    acetyl acetate 8.38
    di(2-ethylhexyl) phthalate 2.42
    ethyl propionate 3.05
    nitromethane 75.17
    1,2-diethoxyethane 1.82
    benzonitrile 7.99
    trioctyl phosphate 1.23
    1-bromopropane 1.31
    gamma-valerolactone 47.65
    n-decanol 0.36
    triethyl phosphate 1.77
    4-methyl-2-pentanol 0.23
    propionitrile 6.44
    vinylene carbonate 17.05
    1,1,2-trichlorotrifluoroethane 26.27
    DMS 4.51
    cumene 0.45
    2-octanol 0.27
    2-hexanone 4.19
    octyl acetate 1.32
    limonene 0.52
    1,2-dimethoxyethane 9.48
    ethyl orthosilicate 1.32
    tributyl phosphate 1.18
    diacetone alcohol 4.48
    N,N-dimethylaniline 1.9
    acrylonitrile 16.93
    aniline 2.73
    1,3-propanediol 1.74
    bromobenzene 4.78
    dibromomethane 7.54
    1,1,2,2-tetrachloroethane 14.25
    2-methyl-cyclohexyl acetate 2.91
    tetrabutyl urea 2.26
    diisobutyl methanol 0.25
    2-phenylethanol 4.09
    styrene 1.0
    dioctyl adipate 2.24
    dimethyl sulfate 19.03
    ethyl butyrate 2.1
    methyl lactate 5.86
    butyl lactate 2.35
    diethyl carbonate 2.05
    propanediol butyl ether 2.43
    triethyl orthoformate 1.64
    p-tert-butyltoluene 0.4
    methyl 4-tert-butylbenzoate 4.82
    morpholine 10.07
    tert-butylamine 0.15
    n-dodecanol 0.24
    dimethoxymethane 12.95
    ethylene carbonate 11.56
    cyrene 13.67
    2-ethoxyethyl acetate 5.24
    2-ethylhexyl acetate 1.8
    1,2,4-trichlorobenzene 7.48
    4-methylpyridine 10.1
    dibutyl ether 0.38
    2,6-dimethyl-4-heptanol 0.25
    DEF 6.06
    dimethyl isosorbide 10.72
    tetrachloroethylene 9.58
    eugenol 5.75
    triacetin 5.44
    span 80 3.34
    1,4-butanediol 1.21
    1,1-dichloroethane 5.09
    2-methyl-1-pentanol 0.64
    methyl formate 16.56
    2-methyl-1-butanol 0.4
    n-decane 0.03
    butyronitrile 3.2
    3,7-dimethyl-1-octanol 0.46
    1-chlorooctane 0.23
    1-chlorotetradecane 0.09
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.03
    cyclooctane 0.02
    cyclopentanol 1.37
    tetrahydropyran 3.34
    tert-amyl methyl ether 0.51
    2,5,8-trioxanonane 7.67
    1-hexene 0.15
    2-isopropoxyethanol 3.31
    2,2,2-trifluoroethanol 11.77
    methyl butyrate 3.95

    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