1H-Cycloprop(e)azulene, 1a,2,3,4,5,7b-hexahydro-1,1,4,7-tetramethyl-, (1aR-(1aalpha,4alpha,7balpha))-

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  • Identifiers

    CAS number
    111778-06-4

    Molecular formula
    C15H22

    SMILES
    C[C@@H]1CC[C@@H]2[C@@H](C2(C)C)C3=C1CC=C3C

    Safety labels

  • Odor profile

    Fragrance
    Woody 85.6%
    Amber 45.87%
    Dry 43.64%
    Spicy 40.76%
    Sweet 39.76%
    Sandalwood 37.52%
    Cedar 36.27%
    Balsamic 35.94%
    Musk 34.83%
    Powdery 32.92%

     

    Flavor
    Woody 55.96%
    Sweet 44.68%
    Wood 42.93%
    Balsam 37.2%
    Balsamic 31.83%
    Fresh 31.64%
    Pine 31.34%
    Dry 30.71%
    Herbal 30.71%
    Camphor 30.26%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    9.75 (weak base)

    Molecular weight
    202.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    288°C

    Flash point

    • 81.16 ˚C est.

  • Synonyms

    • 111778-06-4
    • 1H-Cycloprop(e)azulene, 1a,2,3,4,5,7b-hexahydro-1,1,4,7-tetramethyl-, (1aR-(1aalpha,4alpha,7balpha))-
    • 1H-Cycloprop[e]azulene, 1a,2,3,4,5,7b-hexahydro-1,1,4,7-tetramethyl-, [1aR-(1aalpha,4alpha,7balpha)]-
    • RefChem:237776
    • DTXSID301122715
    • (1aR,4R,7bS)-1,1,4,7-Tetramethyl-1a,2,3,4,5,7b-hexahydro-1H-cyclopropa[e]azulene
    • 1H-Cycloprop[e]azulene, 1a,2,3,4,5,7b-hexahydro-1,1,4,7-tetramethyl-, [1aR-(1aI+/-,4I+/-,7bI+/-)]-
    • 111778-06-4

  • Applications

    1H-Cycloprop(e)azulene, 1a,2,3,4,5,7b-hexahydro-1,1,4,7-tetramethyl-, (1aR-(1aalpha,4alpha,7balpha))- (CAS 111778-06-4) is a rigid, polycyclic hydrocarbon that can act as a specialty building block in organic synthesis; it may be explored as an intermediate for the preparation of additional polycyclic aromatics and could be used as a niche fragrance component or odorant in perfumery and cosmetics; it could serve as a chromophore precursor for dyes or pigments applicable in coatings and inks; broader materials research may consider it for applications in organic electronics or as a scaffold in advanced polymer formulations, all subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 86.82
    methanol 38.9
    isopropanol 118.03
    water 0.1
    ethyl acetate 218.65
    n-propanol 122.26
    acetone 255.18
    n-butanol 139.76
    acetonitrile 92.91
    DMF 250.99
    toluene 361.37
    isobutanol 124.84
    1,4-dioxane 476.9
    methyl acetate 202.59
    THF 835.74
    2-butanone 306.19
    n-pentanol 101.75
    sec-butanol 126.27
    n-hexane 64.39
    ethylene glycol 16.39
    NMP 260.29
    cyclohexane 128.43
    DMSO 128.42
    n-butyl acetate 292.03
    n-octanol 141.96
    chloroform 424.08
    n-propyl acetate 171.12
    acetic acid 47.95
    dichloromethane 341.97
    cyclohexanone 443.9
    propylene glycol 33.38
    isopropyl acetate 213.35
    DMAc 252.05
    2-ethoxyethanol 117.25
    isopentanol 142.18
    n-heptane 90.34
    ethyl formate 101.12
    1,2-dichloroethane 260.55
    n-hexanol 208.35
    2-methoxyethanol 141.24
    isobutyl acetate 185.23
    tetrachloromethane 113.29
    n-pentyl acetate 220.44
    transcutol 257.66
    n-heptanol 135.7
    ethylbenzene 206.46
    MIBK 233.87
    2-propoxyethanol 266.65
    tert-butanol 159.04
    MTBE 311.59
    2-butoxyethanol 176.81
    propionic acid 79.21
    o-xylene 220.21
    formic acid 7.57
    diethyl ether 277.85
    m-xylene 269.41
    p-xylene 246.23
    chlorobenzene 261.72
    dimethyl carbonate 101.99
    n-octane 50.56
    formamide 17.38
    cyclopentanone 534.53
    2-pentanone 274.75
    anisole 271.91
    cyclopentyl methyl ether 394.77
    gamma-butyrolactone 388.75
    1-methoxy-2-propanol 161.46
    pyridine 359.34
    3-pentanone 243.13
    furfural 254.25
    n-dodecane 41.22
    diethylene glycol 121.38
    diisopropyl ether 151.0
    tert-amyl alcohol 145.99
    acetylacetone 284.3
    n-hexadecane 48.52
    acetophenone 228.96
    methyl propionate 190.62
    isopentyl acetate 325.41
    trichloroethylene 409.14
    n-nonanol 138.42
    cyclohexanol 176.22
    benzyl alcohol 157.53
    2-ethylhexanol 176.1
    isooctanol 125.26
    dipropyl ether 247.93
    1,2-dichlorobenzene 243.73
    ethyl lactate 89.36
    propylene carbonate 217.24
    n-methylformamide 73.65
    2-pentanol 121.62
    n-pentane 70.06
    1-propoxy-2-propanol 221.62
    1-methoxy-2-propyl acetate 307.68
    2-(2-methoxypropoxy) propanol 174.7
    mesitylene 190.42
    ε-caprolactone 326.24
    p-cymene 170.45
    epichlorohydrin 415.19
    1,1,1-trichloroethane 306.17
    2-aminoethanol 36.9
    morpholine-4-carbaldehyde 302.58
    sulfolane 336.14
    2,2,4-trimethylpentane 44.67
    2-methyltetrahydrofuran 518.59
    n-hexyl acetate 301.86
    isooctane 48.58
    2-(2-butoxyethoxy)ethanol 204.77
    sec-butyl acetate 167.15
    tert-butyl acetate 254.37
    decalin 77.5
    glycerin 37.92
    diglyme 343.04
    acrylic acid 59.18
    isopropyl myristate 163.18
    n-butyric acid 123.73
    acetyl acetate 156.46
    di(2-ethylhexyl) phthalate 131.38
    ethyl propionate 177.01
    nitromethane 99.73
    1,2-diethoxyethane 233.09
    benzonitrile 205.21
    trioctyl phosphate 106.35
    1-bromopropane 259.77
    gamma-valerolactone 452.97
    n-decanol 112.06
    triethyl phosphate 124.43
    4-methyl-2-pentanol 106.79
    propionitrile 147.46
    vinylene carbonate 193.53
    1,1,2-trichlorotrifluoroethane 171.91
    DMS 221.33
    cumene 151.62
    2-octanol 114.07
    2-hexanone 213.72
    octyl acetate 183.55
    limonene 212.82
    1,2-dimethoxyethane 279.02
    ethyl orthosilicate 121.62
    tributyl phosphate 111.31
    diacetone alcohol 196.79
    N,N-dimethylaniline 187.11
    acrylonitrile 135.78
    aniline 191.69
    1,3-propanediol 66.56
    bromobenzene 340.39
    dibromomethane 286.48
    1,1,2,2-tetrachloroethane 326.79
    2-methyl-cyclohexyl acetate 224.96
    tetrabutyl urea 148.89
    diisobutyl methanol 124.42
    2-phenylethanol 232.87
    styrene 216.51
    dioctyl adipate 170.01
    dimethyl sulfate 121.91
    ethyl butyrate 214.57
    methyl lactate 79.36
    butyl lactate 137.98
    diethyl carbonate 147.15
    propanediol butyl ether 132.29
    triethyl orthoformate 172.88
    p-tert-butyltoluene 175.87
    methyl 4-tert-butylbenzoate 226.34
    morpholine 402.4
    tert-butylamine 127.98
    n-dodecanol 93.15
    dimethoxymethane 262.47
    ethylene carbonate 177.18
    cyrene 170.82
    2-ethoxyethyl acetate 244.92
    2-ethylhexyl acetate 282.46
    1,2,4-trichlorobenzene 265.37
    4-methylpyridine 373.9
    dibutyl ether 199.89
    2,6-dimethyl-4-heptanol 124.42
    DEF 230.84
    dimethyl isosorbide 329.88
    tetrachloroethylene 216.01
    eugenol 178.82
    triacetin 221.71
    span 80 158.1
    1,4-butanediol 39.76
    1,1-dichloroethane 278.93
    2-methyl-1-pentanol 108.54
    methyl formate 70.91
    2-methyl-1-butanol 132.49
    n-decane 64.29
    butyronitrile 171.22
    3,7-dimethyl-1-octanol 144.16
    1-chlorooctane 156.3
    1-chlorotetradecane 76.57
    n-nonane 62.92
    undecane 50.99
    tert-butylcyclohexane 73.6
    cyclooctane 72.97
    cyclopentanol 190.8
    tetrahydropyran 523.93
    tert-amyl methyl ether 218.17
    2,5,8-trioxanonane 251.39
    1-hexene 141.17
    2-isopropoxyethanol 124.07
    2,2,2-trifluoroethanol 26.21
    methyl butyrate 198.52

    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