(-)-Phyllocladene

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  • Identifiers

    CAS number
    20070-61-5

    Molecular formula
    C20H32

    SMILES
    C[C@@]12CCCC([C@H]1CC[C@@]34[C@H]2CC[C@@H](C3)C(=C)C4)(C)C

    Retention indicies (RI)

    • DB5: 2023.5
    • Carbowax: 2337.0

  • Odor profile

    Woody 80.98%
    Dry 51.41%
    Amber 49.65%
    Sweet 45.38%
    Cedar 39.32%
    Musk 36.75%
    Spicy 33.11%
    Green 32.46%
    Animal 30.06%
    Camphoreous 28.98%

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  • Properties

    XLogP3-AA
    6.9

    Molecular weight
    272.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    367°C

    Flash point est.
    156.32 ˚C

  • Synonyms

    • (-)-Phyllocladene
    • 20070-61-5
    • (1R,4R,9R,10R,13S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
    • phyllocladene
    • CHEMBL454740
    • AKOS032962791

  • Applications

    (-)-Phyllocladene is a phyllocladane-type diterpene hydrocarbon found in conifer oleoresins (notably Podocarpaceae) and is used chiefly as a geochemical and paleobotanical biomarker to trace gymnosperm inputs and assess diagenetic/maturity trends in sediments and petroleum, as a reference standard in GC–MS and chiral gas chromatography for molecular profiling and absolute-configuration assignments, supporting plant chemotaxonomy and quality control of botanical extracts, and as a hydrophobic scaffold for selective derivatization/synthesis studies and exploratory bioactivity evaluations (e.g., antimicrobial or anti-inflammatory at preclinical levels), as well as in chiroptical benchmarking and stereochemical modeling.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 113.93
    methanol 52.9
    isopropanol 139.31
    water 0.19
    ethyl acetate 367.3
    n-propanol 157.53
    acetone 328.67
    n-butanol 217.01
    acetonitrile 139.45
    DMF 281.96
    toluene 840.49
    isobutanol 147.15
    1,4-dioxane 670.92
    methyl acetate 208.56
    THF 1640.44
    2-butanone 302.93
    n-pentanol 85.29
    sec-butanol 93.76
    n-hexane 42.42
    ethylene glycol 6.94
    NMP 300.24
    cyclohexane 169.45
    DMSO 80.48
    n-butyl acetate 446.38
    n-octanol 91.41
    chloroform 602.17
    n-propyl acetate 180.68
    acetic acid 61.36
    dichloromethane 470.44
    cyclohexanone 645.97
    propylene glycol 15.57
    isopropyl acetate 412.94
    DMAc 221.73
    2-ethoxyethanol 86.27
    isopentanol 231.32
    n-heptane 76.88
    ethyl formate 121.59
    1,2-dichloroethane 318.83
    n-hexanol 237.64
    2-methoxyethanol 173.18
    isobutyl acetate 208.81
    tetrachloromethane 139.65
    n-pentyl acetate 250.49
    transcutol 571.14
    n-heptanol 120.96
    ethylbenzene 196.31
    MIBK 392.92
    2-propoxyethanol 322.71
    tert-butanol 162.16
    MTBE 341.19
    2-butoxyethanol 187.81
    propionic acid 78.27
    o-xylene 301.25
    formic acid 11.81
    diethyl ether 486.54
    m-xylene 526.42
    p-xylene 229.91
    chlorobenzene 439.03
    dimethyl carbonate 146.62
    n-octane 21.26
    formamide 23.97
    cyclopentanone 718.54
    2-pentanone 433.26
    anisole 298.27
    cyclopentyl methyl ether 766.36
    gamma-butyrolactone 584.72
    1-methoxy-2-propanol 226.58
    pyridine 636.0
    3-pentanone 302.13
    furfural 360.93
    n-dodecane 14.19
    diethylene glycol 105.98
    diisopropyl ether 247.17
    tert-amyl alcohol 97.47
    acetylacetone 458.75
    n-hexadecane 17.61
    acetophenone 228.24
    methyl propionate 274.09
    isopentyl acetate 501.7
    trichloroethylene 544.32
    n-nonanol 96.96
    cyclohexanol 240.75
    benzyl alcohol 146.81
    2-ethylhexanol 185.63
    isooctanol 116.45
    dipropyl ether 421.51
    1,2-dichlorobenzene 329.84
    ethyl lactate 69.62
    propylene carbonate 322.92
    n-methylformamide 90.85
    2-pentanol 152.87
    n-pentane 79.52
    1-propoxy-2-propanol 323.52
    1-methoxy-2-propyl acetate 518.93
    2-(2-methoxypropoxy) propanol 183.35
    mesitylene 318.44
    ε-caprolactone 491.02
    p-cymene 189.07
    epichlorohydrin 562.24
    1,1,1-trichloroethane 367.21
    2-aminoethanol 25.44
    morpholine-4-carbaldehyde 379.83
    sulfolane 332.16
    2,2,4-trimethylpentane 33.34
    2-methyltetrahydrofuran 750.18
    n-hexyl acetate 301.0
    isooctane 46.05
    2-(2-butoxyethoxy)ethanol 241.1
    sec-butyl acetate 188.72
    tert-butyl acetate 467.88
    decalin 56.88
    glycerin 25.74
    diglyme 484.24
    acrylic acid 57.09
    isopropyl myristate 148.11
    n-butyric acid 224.58
    acetyl acetate 254.44
    di(2-ethylhexyl) phthalate 115.71
    ethyl propionate 196.73
    nitromethane 123.35
    1,2-diethoxyethane 384.91
    benzonitrile 252.97
    trioctyl phosphate 90.05
    1-bromopropane 315.05
    gamma-valerolactone 757.38
    n-decanol 70.88
    triethyl phosphate 132.2
    4-methyl-2-pentanol 148.43
    propionitrile 216.13
    vinylene carbonate 283.73
    1,1,2-trichlorotrifluoroethane 174.25
    DMS 222.63
    cumene 131.43
    2-octanol 77.1
    2-hexanone 180.8
    octyl acetate 149.42
    limonene 240.51
    1,2-dimethoxyethane 297.27
    ethyl orthosilicate 144.65
    tributyl phosphate 103.55
    diacetone alcohol 262.67
    N,N-dimethylaniline 195.93
    acrylonitrile 176.38
    aniline 374.92
    1,3-propanediol 84.77
    bromobenzene 565.11
    dibromomethane 363.18
    1,1,2,2-tetrachloroethane 402.64
    2-methyl-cyclohexyl acetate 256.22
    tetrabutyl urea 125.79
    diisobutyl methanol 155.33
    2-phenylethanol 257.7
    styrene 238.32
    dioctyl adipate 166.91
    dimethyl sulfate 135.21
    ethyl butyrate 321.22
    methyl lactate 85.89
    butyl lactate 148.82
    diethyl carbonate 180.87
    propanediol butyl ether 103.56
    triethyl orthoformate 259.96
    p-tert-butyltoluene 206.44
    methyl 4-tert-butylbenzoate 261.99
    morpholine 625.59
    tert-butylamine 156.4
    n-dodecanol 54.51
    dimethoxymethane 478.74
    ethylene carbonate 278.25
    cyrene 160.21
    2-ethoxyethyl acetate 323.24
    2-ethylhexyl acetate 401.6
    1,2,4-trichlorobenzene 346.37
    4-methylpyridine 664.9
    dibutyl ether 207.52
    2,6-dimethyl-4-heptanol 155.33
    DEF 315.86
    dimethyl isosorbide 432.62
    tetrachloroethylene 257.18
    eugenol 187.67
    triacetin 229.8
    span 80 166.53
    1,4-butanediol 19.32
    1,1-dichloroethane 332.61
    2-methyl-1-pentanol 92.76
    methyl formate 76.55
    2-methyl-1-butanol 165.57
    n-decane 29.19
    butyronitrile 276.56
    3,7-dimethyl-1-octanol 127.85
    1-chlorooctane 105.89
    1-chlorotetradecane 42.46
    n-nonane 25.47
    undecane 19.6
    tert-butylcyclohexane 47.82
    cyclooctane 75.05
    cyclopentanol 194.21
    tetrahydropyran 949.21
    tert-amyl methyl ether 221.73
    2,5,8-trioxanonane 296.11
    1-hexene 112.48
    2-isopropoxyethanol 92.42
    2,2,2-trifluoroethanol 32.62
    methyl butyrate 209.3

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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
Juniperus martinezii Juniperus martinezii Perez de la Rosa, fam. Cupressaceae 2.5%
Vitex agnus-castus leaf (Italy) Vitex agnus-castus L., fam. Verbenaceae 0.6%
Vitex agnus-castus inflorescence (Italy) Vitex agnus-castus L., fam. Verbenaceae 0.7%
Keora (India) 3 Pandanus odoratissimus L. (P. fascicularis Lam.), fam. Pandanaceae 0.2%
Acacia confusa flower (China) Acacia confusa Merr., fam. Mimosaceae (Leguminosae) 5.68%
Helichrysum stoechas (France) 8023-85-8 Helichrysum stoechas L., fam. Asteraceae (Compositae) 0.3%
Cupressus macrocarpa leaf (Argentina) Cupressus macrocarpa Hartw., fam. Cupressaceae 2.0%
Rosemary (Morocco) 2 8000-25-7 Rosmarinus officinalis L., fam. Lamiaceae (Labiatae) 0.15%
Aristolochia odoratissima Aristolochia odoratissima L., fam. Aristolochaceae 0.3%
Espeletia batata leaf Espeletia batata Quatrec., fam. Asteraceae (Compositae) 0.2%
Baga fruit Annona glabra L., fam. Annonaceae 0.01%