Cascarilladiene

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    59742-39-1

    Molecular formula
    C15H24

    SMILES
    CC1CC(C2=CC(=CCC12C)C)C(C)C

  • Odor profile

    Woody 81.6%
    Spicy 59.14%
    Herbal 53.4%
    Fresh 39.44%
    Dry 39.09%
    Citrus 38.09%
    Green 37.64%
    Terpenic 37.42%
    Balsamic 34.11%
    Sweet 31.9%

    Scent© AI

  • Properties

    XLogP3-AA
    4.5

    Molecular weight
    204.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 266.00 to 267.00 °C. @ 760.00 mm Hg

    Flash point est.
    105.07 ˚C

  • Synonyms

    • Cascarilladiene
    • 59742-39-1
    • 3,3a,6-trimethyl-1-(propan-2-yl)-2,3,3a,4-tetrahydro-1H-indene
    • 2,3,3a,4-Tetrahydro-3,3a,6-trimethyl-1-isopropyl-1H-indene
    • IVBZYUKCNLJUDA-UHFFFAOYSA-N
    • 3,3a,6-trimethyl-1-propan-2-yl-1,2,3,4-tetrahydroindene
    • DTXSID501316908
    • 1H-Indene, 2,3,3a,4-tetrahydro-3,3a,6-trimethyl-1-(1-methylethyl)-
    • DB-302145
    • 1-Isopropyl-3,3a,6-trimethyl-2,3,3a,4-tetrahydro-1H-indene #

  • Applications

    Cascarilladiene (CAS 59742-39-1) is a rare sesquiterpene from cascarilla bark used mainly in research: as a GC–MS reference and retention-index standard for cascarilla essential oil, a chemotaxonomic and authenticity marker for raw materials, a substrate for studies on sesquiterpene biosynthesis and biotransformations (e.g., oxidation, hydrogenation, selective functionalization), a bicyclic scaffold for semisynthetic access to sesquiterpene derivatives, and a target for assessing woody, spicy, resinous odor contributions in flavor and fragrance research; because detailed safety and sensory data are limited, it is seldom employed directly as a standalone ingredient in consumer products and is not widely available commercially.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 105.62
    methanol 36.25
    isopropanol 161.58
    water 0.12
    ethyl acetate 317.82
    n-propanol 149.43
    acetone 315.62
    n-butanol 186.63
    acetonitrile 135.58
    DMF 311.01
    toluene 604.22
    isobutanol 160.99
    1,4-dioxane 599.55
    methyl acetate 281.36
    THF 1065.38
    2-butanone 417.38
    n-pentanol 116.6
    sec-butanol 177.88
    n-hexane 121.44
    ethylene glycol 11.83
    NMP 303.14
    cyclohexane 231.89
    DMSO 130.24
    n-butyl acetate 519.58
    n-octanol 229.39
    chloroform 617.72
    n-propyl acetate 229.98
    acetic acid 48.32
    dichloromethane 495.29
    cyclohexanone 598.98
    propylene glycol 31.76
    isopropyl acetate 309.53
    DMAc 330.5
    2-ethoxyethanol 120.0
    isopentanol 201.14
    n-heptane 198.42
    ethyl formate 137.28
    1,2-dichloroethane 354.33
    n-hexanol 325.19
    2-methoxyethanol 150.45
    isobutyl acetate 246.44
    tetrachloromethane 189.52
    n-pentyl acetate 337.97
    transcutol 422.97
    n-heptanol 199.71
    ethylbenzene 343.57
    MIBK 315.74
    2-propoxyethanol 310.66
    tert-butanol 235.02
    MTBE 475.35
    2-butoxyethanol 210.43
    propionic acid 82.17
    o-xylene 374.8
    formic acid 6.06
    diethyl ether 381.68
    m-xylene 455.8
    p-xylene 429.55
    chlorobenzene 379.89
    dimethyl carbonate 120.9
    n-octane 97.46
    formamide 16.27
    cyclopentanone 689.6
    2-pentanone 368.74
    anisole 390.92
    cyclopentyl methyl ether 542.7
    gamma-butyrolactone 474.55
    1-methoxy-2-propanol 199.1
    pyridine 512.4
    3-pentanone 327.36
    furfural 306.93
    n-dodecane 81.07
    diethylene glycol 116.06
    diisopropyl ether 232.46
    tert-amyl alcohol 217.3
    acetylacetone 376.81
    n-hexadecane 95.57
    acetophenone 318.07
    methyl propionate 256.29
    isopentyl acetate 563.0
    trichloroethylene 568.65
    n-nonanol 221.15
    cyclohexanol 258.07
    benzyl alcohol 196.0
    2-ethylhexanol 286.86
    isooctanol 186.22
    dipropyl ether 442.97
    1,2-dichlorobenzene 335.23
    ethyl lactate 94.73
    propylene carbonate 288.07
    n-methylformamide 81.16
    2-pentanol 182.3
    n-pentane 117.11
    1-propoxy-2-propanol 328.81
    1-methoxy-2-propyl acetate 429.7
    2-(2-methoxypropoxy) propanol 273.56
    mesitylene 329.01
    ε-caprolactone 449.83
    p-cymene 346.53
    epichlorohydrin 472.66
    1,1,1-trichloroethane 494.97
    2-aminoethanol 32.48
    morpholine-4-carbaldehyde 381.29
    sulfolane 373.19
    2,2,4-trimethylpentane 82.28
    2-methyltetrahydrofuran 700.37
    n-hexyl acetate 475.18
    isooctane 82.77
    2-(2-butoxyethoxy)ethanol 286.57
    sec-butyl acetate 226.95
    tert-butyl acetate 375.08
    decalin 143.46
    glycerin 34.32
    diglyme 473.74
    acrylic acid 55.92
    isopropyl myristate 281.9
    n-butyric acid 159.96
    acetyl acetate 212.18
    di(2-ethylhexyl) phthalate 202.29
    ethyl propionate 235.85
    nitromethane 113.01
    1,2-diethoxyethane 408.2
    benzonitrile 290.22
    trioctyl phosphate 163.44
    1-bromopropane 405.62
    gamma-valerolactone 558.58
    n-decanol 184.06
    triethyl phosphate 183.21
    4-methyl-2-pentanol 160.82
    propionitrile 197.04
    vinylene carbonate 247.09
    1,1,2-trichlorotrifluoroethane 175.99
    DMS 293.38
    cumene 260.11
    2-octanol 183.73
    2-hexanone 283.1
    octyl acetate 312.24
    limonene 414.58
    1,2-dimethoxyethane 349.45
    ethyl orthosilicate 186.5
    tributyl phosphate 178.43
    diacetone alcohol 262.95
    N,N-dimethylaniline 293.21
    acrylonitrile 164.01
    aniline 285.16
    1,3-propanediol 72.99
    bromobenzene 511.95
    dibromomethane 424.63
    1,1,2,2-tetrachloroethane 450.75
    2-methyl-cyclohexyl acetate 362.36
    tetrabutyl urea 235.69
    diisobutyl methanol 217.64
    2-phenylethanol 329.35
    styrene 339.96
    dioctyl adipate 295.45
    dimethyl sulfate 140.37
    ethyl butyrate 360.93
    methyl lactate 87.3
    butyl lactate 186.12
    diethyl carbonate 232.17
    propanediol butyl ether 170.54
    triethyl orthoformate 272.4
    p-tert-butyltoluene 354.08
    methyl 4-tert-butylbenzoate 353.0
    morpholine 495.3
    tert-butylamine 216.98
    n-dodecanol 157.54
    dimethoxymethane 314.74
    ethylene carbonate 230.3
    cyrene 192.01
    2-ethoxyethyl acetate 343.29
    2-ethylhexyl acetate 494.97
    1,2,4-trichlorobenzene 371.5
    4-methylpyridine 557.26
    dibutyl ether 387.74
    2,6-dimethyl-4-heptanol 217.64
    DEF 299.38
    dimethyl isosorbide 484.37
    tetrachloroethylene 273.41
    eugenol 254.05
    triacetin 307.26
    span 80 245.74
    1,4-butanediol 35.42
    1,1-dichloroethane 422.03
    2-methyl-1-pentanol 142.4
    methyl formate 76.09
    2-methyl-1-butanol 185.61
    n-decane 123.62
    butyronitrile 242.5
    3,7-dimethyl-1-octanol 254.04
    1-chlorooctane 280.79
    1-chlorotetradecane 143.0
    n-nonane 123.51
    undecane 98.39
    tert-butylcyclohexane 133.03
    cyclooctane 141.47
    cyclopentanol 246.73
    tetrahydropyran 713.96
    tert-amyl methyl ether 352.27
    2,5,8-trioxanonane 354.73
    1-hexene 245.25
    2-isopropoxyethanol 135.96
    2,2,2-trifluoroethanol 25.62
    methyl butyrate 275.74

    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
Cascarilla 2 8007-06-5 Croton eluteria Bennett, fam. Euphorbiaceae 4.62%
Calamus (China) 1c root 8015-79-0 Acorus calamus L., fam. Araceae 1.43%
Cascarilla bark 8007-06-5 Croton eluteria Bennett, fam. Euphorbiaceae 1.6%
Vetiver (Haiti) 84238-29-9 Vetiveria zizanioides Stapf, fam. Poaceae (Gramineae) 0.3%
Murraya koenigii (India) Murraya koenigii (L.) Spreng., fam. Rutaceae 0.8%