(1S,3S,4S,5R,7S,8R,11S)-4,7,8,11-tetramethyltetracyclo[5.4.0.03,5.04,8]undecane

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    52617-34-2

    Molecular formula
    C15H24

    SMILES
    C[C@H]1CC[C@@]2([C@@]3([C@H]1C[C@@H]4[C@]2([C@@H]4C3)C)C)C

  • Odor profile

    Woody 85.84%
    Amber 46.25%
    Dry 46.15%
    Sandalwood 39.95%
    Cedar 36.66%
    Sweet 35.63%
    Vetiver 32.02%
    Balsamic 31.91%
    Waxy 29.36%
    Spicy 28.12%

    Scent© AI

  • Properties

    XLogP3-AA
    5.0

    Molecular weight
    204.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    264°C

    Flash point est.
    56.91 ˚C

  • Synonyms

    • 52617-34-2
    • DTXSID501316815

  • Applications

    (1S,3S,4S,5R,7S,8R,11S)-4,7,8,11-tetramethyltetracyclo[5.4.0.03,5.04,8]undecane (CAS 52617-34-2) is a rigid cage hydrocarbon (of the isolongifolane family) used mainly as a hydrophobic, thermally robust scaffold to build functionalized derivatives (alcohols, ketones, lactones) for fragrance and cosmetic applications—especially high-substantivity woody/amber odorants such as isolongifolanone/isolongifolanal; by virtue of its chirality it can also serve as a chiral feedstock to tune odor nuances or biological activity; in R&D it is employed as a structural and spectroscopic (NMR/MS) reference for cage hydrocarbons, for developing/calibrating enantioselective GC methods, as a model for computational studies of strain energy and conformational dynamics, and as a stereoselective synthetic intermediate via radical halogenation or C–H activation (e.g., borylation/oxidation); moreover, oxidized derivatives from this scaffold have been reported to exhibit insect-repellent activity, making the compound a useful starting material for next‑generation mosquito/tick repellents, while any commercial deployment remains subject to safety assessments and local regulations.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 89.82
    methanol 74.43
    isopropanol 79.59
    water 1.29
    ethyl acetate 143.42
    n-propanol 87.65
    acetone 162.56
    n-butanol 91.03
    acetonitrile 133.3
    DMF 157.96
    toluene 197.39
    isobutanol 63.1
    1,4-dioxane 314.47
    methyl acetate 119.87
    THF 520.97
    2-butanone 128.08
    n-pentanol 45.76
    sec-butanol 50.8
    n-hexane 18.36
    ethylene glycol 16.42
    NMP 115.85
    cyclohexane 51.05
    DMSO 69.28
    n-butyl acetate 142.41
    n-octanol 46.04
    chloroform 274.81
    n-propyl acetate 81.13
    acetic acid 51.49
    dichloromethane 241.08
    cyclohexanone 200.38
    propylene glycol 19.22
    isopropyl acetate 132.8
    DMAc 118.38
    2-ethoxyethanol 69.01
    isopentanol 73.61
    n-heptane 31.12
    ethyl formate 74.93
    1,2-dichloroethane 150.8
    n-hexanol 97.23
    2-methoxyethanol 128.31
    isobutyl acetate 76.53
    tetrachloromethane 93.62
    n-pentyl acetate 88.62
    transcutol 186.45
    n-heptanol 61.85
    ethylbenzene 85.04
    MIBK 119.04
    2-propoxyethanol 167.5
    tert-butanol 81.87
    MTBE 111.19
    2-butoxyethanol 99.1
    propionic acid 53.74
    o-xylene 112.94
    formic acid 19.73
    diethyl ether 148.86
    m-xylene 147.76
    p-xylene 109.65
    chlorobenzene 156.59
    dimethyl carbonate 76.77
    n-octane 13.96
    formamide 46.04
    cyclopentanone 267.33
    2-pentanone 134.27
    anisole 136.09
    cyclopentyl methyl ether 186.99
    gamma-butyrolactone 216.24
    1-methoxy-2-propanol 111.87
    pyridine 247.0
    3-pentanone 112.89
    furfural 163.94
    n-dodecane 9.76
    diethylene glycol 90.36
    diisopropyl ether 75.11
    tert-amyl alcohol 49.31
    acetylacetone 182.1
    n-hexadecane 11.61
    acetophenone 109.28
    methyl propionate 112.55
    isopentyl acetate 143.29
    trichloroethylene 224.59
    n-nonanol 49.61
    cyclohexanol 76.98
    benzyl alcohol 74.83
    2-ethylhexanol 67.56
    isooctanol 52.42
    dipropyl ether 129.85
    1,2-dichlorobenzene 136.8
    ethyl lactate 39.0
    propylene carbonate 112.88
    n-methylformamide 86.23
    2-pentanol 58.15
    n-pentane 26.81
    1-propoxy-2-propanol 123.51
    1-methoxy-2-propyl acetate 180.95
    2-(2-methoxypropoxy) propanol 83.11
    mesitylene 109.98
    ε-caprolactone 160.35
    p-cymene 82.7
    epichlorohydrin 225.53
    1,1,1-trichloroethane 173.63
    2-aminoethanol 37.07
    morpholine-4-carbaldehyde 173.12
    sulfolane 143.9
    2,2,4-trimethylpentane 13.72
    2-methyltetrahydrofuran 221.41
    n-hexyl acetate 102.7
    isooctane 18.54
    2-(2-butoxyethoxy)ethanol 103.18
    sec-butyl acetate 72.91
    tert-butyl acetate 149.9
    decalin 25.69
    glycerin 27.65
    diglyme 211.76
    acrylic acid 45.06
    isopropyl myristate 60.49
    n-butyric acid 95.03
    acetyl acetate 120.69
    di(2-ethylhexyl) phthalate 51.5
    ethyl propionate 86.66
    nitromethane 119.61
    1,2-diethoxyethane 137.93
    benzonitrile 123.0
    trioctyl phosphate 41.41
    1-bromopropane 110.5
    gamma-valerolactone 266.56
    n-decanol 38.35
    triethyl phosphate 60.72
    4-methyl-2-pentanol 53.75
    propionitrile 135.92
    vinylene carbonate 122.88
    1,1,2-trichlorotrifluoroethane 91.4
    DMS 104.55
    cumene 64.22
    2-octanol 37.93
    2-hexanone 82.04
    octyl acetate 62.16
    limonene 85.58
    1,2-dimethoxyethane 164.31
    ethyl orthosilicate 63.6
    tributyl phosphate 43.86
    diacetone alcohol 102.99
    N,N-dimethylaniline 92.25
    acrylonitrile 134.48
    aniline 130.56
    1,3-propanediol 70.31
    bromobenzene 183.16
    dibromomethane 169.06
    1,1,2,2-tetrachloroethane 158.14
    2-methyl-cyclohexyl acetate 98.14
    tetrabutyl urea 55.95
    diisobutyl methanol 60.41
    2-phenylethanol 123.77
    styrene 93.58
    dioctyl adipate 65.62
    dimethyl sulfate 76.31
    ethyl butyrate 111.29
    methyl lactate 48.33
    butyl lactate 60.25
    diethyl carbonate 76.66
    propanediol butyl ether 54.7
    triethyl orthoformate 96.72
    p-tert-butyltoluene 88.3
    methyl 4-tert-butylbenzoate 115.37
    morpholine 251.11
    tert-butylamine 67.59
    n-dodecanol 30.25
    dimethoxymethane 202.58
    ethylene carbonate 117.32
    cyrene 73.41
    2-ethoxyethyl acetate 126.85
    2-ethylhexyl acetate 122.34
    1,2,4-trichlorobenzene 140.35
    4-methylpyridine 219.12
    dibutyl ether 76.69
    2,6-dimethyl-4-heptanol 60.41
    DEF 109.32
    dimethyl isosorbide 165.63
    tetrachloroethylene 129.58
    eugenol 91.79
    triacetin 98.54
    span 80 72.83
    1,4-butanediol 22.9
    1,1-dichloroethane 150.54
    2-methyl-1-pentanol 39.88
    methyl formate 65.43
    2-methyl-1-butanol 56.31
    n-decane 17.45
    butyronitrile 126.65
    3,7-dimethyl-1-octanol 52.01
    1-chlorooctane 45.34
    1-chlorotetradecane 22.1
    n-nonane 15.23
    undecane 12.68
    tert-butylcyclohexane 22.89
    cyclooctane 27.12
    cyclopentanol 84.74
    tetrahydropyran 255.6
    tert-amyl methyl ether 73.51
    2,5,8-trioxanonane 135.45
    1-hexene 43.74
    2-isopropoxyethanol 59.44
    2,2,2-trifluoroethanol 37.1
    methyl butyrate 88.55

    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

Botanical

Name CAS Botanical Proportion
Patchouli (Indonesia, Sumatra) 2 8014-09-3 Pogostemon cablin Benth. (P. patchouli Pellet), fam. Lamiaceae (Labiatae) 0.26%
Patchouli (India) 1 8014-09-3 Pogostemon cablin Benth., fam. Lamiaceae (Labiatae) 0.03%
Patchouli (Indonesia, Java) 1 8014-09-3 Pogostemon cablin Benth., fam. Lamiaceae (Labiatae) 0.24%
Patchouli (Indonesia, Sumatra) 3 8014-09-3 Pogostemon cablin Benth., fam. Lamiaceae (Labiatae) 0.26%
Patchouli (West India) 8014-09-3 Pogostemon cablin Benth., fam. Lamiaceae (Labiatae) 0.3%
Patchouli (Costa Rica) 8014-09-3 Pogostemon cablin Benth., fam. Lamiaceae (Labiatae) 0.17%
Patchouli (Indonesia)5 ? Pogostemon cablin Benth., fam. Lamiaceae (Labiatae) 0.58%