beta-Agarofuran

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  • Identifiers

    CAS number
    6040-08-0

    Molecular formula
    C14H22O

    SMILES
    CC1([C@@H]2CCC3(CCC=C[C@]3(C2)O1)C)C

  • Odor profile

    Woody 61.62%
    Fruity 54.83%
    Green 45.42%
    Fresh 43.19%
    Herbal 42.12%
    Spicy 39.96%
    Amber 37.0%
    Dry 35.5%
    Tropical 34.66%
    Earthy 33.27%

    Scent© AI

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    7.8 (neutral)

    Molecular weight
    206.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    256°C

    Flash point est.
    140.91 ˚C

  • Synonyms

    • .beta.-Agarofuran
    • beta-Agarofuran
    • (1S,6S,9R)-6,10,10-trimethyl-2-methylidene-11-oxatricyclo(7.2.1.01,6)dodecane
    • (1S,6S,9R)-6,10,10-trimethyl-2-methylidene-11-oxatricyclo[7.2.1.01,6]dodecane
    • 6040-08-0

  • Applications

    Beta-Agarofuran (CAS 6040-08-0) is an agarofuran-type sesquiterpene used mainly in research: as a reference/analytical standard for identification, quantification, and quality control of plant extracts (notably from Celastraceae) by GC-MS/LC-MS; as a chemotaxonomic and ecological marker; as a molecular scaffold for semisynthesis of poly-agarofuran esters to investigate P-glycoprotein modulation and multidrug-resistance reversal, as well as antiparasitic potential and insect antifeedant/insecticidal leads for crop protection; also as a lead and mechanistic probe in medicinal/agrochemical discovery (membrane transport, neuroactive interactions), and as a teaching exemplar for terpenoid stereochemistry, NMR, and biosynthesis; it is widely used as a reference entry in spectral libraries and metabolomics annotation pipelines and as a platform for SAR-driven derivative libraries; it is not an approved therapeutic and is intended primarily for research use.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 133.27
    methanol 133.58
    isopropanol 146.2
    water 2.43
    ethyl acetate 312.01
    n-propanol 168.18
    acetone 318.64
    n-butanol 171.38
    acetonitrile 224.45
    DMF 462.31
    toluene 486.12
    isobutanol 163.09
    1,4-dioxane 575.08
    methyl acetate 338.47
    THF 752.45
    2-butanone 363.66
    n-pentanol 135.63
    sec-butanol 151.61
    n-hexane 68.61
    ethylene glycol 48.27
    NMP 483.44
    cyclohexane 151.05
    DMSO 256.61
    n-butyl acetate 330.78
    n-octanol 185.04
    chloroform 1096.19
    n-propyl acetate 257.76
    acetic acid 123.0
    dichloromethane 861.54
    cyclohexanone 601.17
    propylene glycol 73.56
    isopropyl acetate 267.57
    DMAc 476.88
    2-ethoxyethanol 197.39
    isopentanol 180.05
    n-heptane 83.8
    ethyl formate 207.96
    1,2-dichloroethane 445.22
    n-hexanol 243.68
    2-methoxyethanol 260.37
    isobutyl acetate 241.64
    tetrachloromethane 264.43
    n-pentyl acetate 287.28
    transcutol 510.15
    n-heptanol 171.09
    ethylbenzene 302.07
    MIBK 259.47
    2-propoxyethanol 345.03
    tert-butanol 174.98
    MTBE 248.61
    2-butoxyethanol 250.69
    propionic acid 175.46
    o-xylene 355.39
    formic acid 41.24
    diethyl ether 259.78
    m-xylene 396.35
    p-xylene 388.41
    chlorobenzene 470.98
    dimethyl carbonate 206.79
    n-octane 49.34
    formamide 81.37
    cyclopentanone 644.5
    2-pentanone 299.37
    anisole 392.88
    cyclopentyl methyl ether 410.07
    gamma-butyrolactone 610.31
    1-methoxy-2-propanol 242.82
    pyridine 514.61
    3-pentanone 321.79
    furfural 541.56
    n-dodecane 48.21
    diethylene glycol 229.14
    diisopropyl ether 154.7
    tert-amyl alcohol 158.74
    acetylacetone 399.88
    n-hexadecane 55.28
    acetophenone 370.41
    methyl propionate 298.8
    isopentyl acetate 352.75
    trichloroethylene 830.99
    n-nonanol 173.8
    cyclohexanol 247.92
    benzyl alcohol 255.26
    2-ethylhexanol 196.27
    isooctanol 152.38
    dipropyl ether 245.11
    1,2-dichlorobenzene 485.21
    ethyl lactate 161.17
    propylene carbonate 401.49
    n-methylformamide 187.39
    2-pentanol 144.86
    n-pentane 71.73
    1-propoxy-2-propanol 279.75
    1-methoxy-2-propyl acetate 394.48
    2-(2-methoxypropoxy) propanol 270.8
    mesitylene 283.87
    ε-caprolactone 498.84
    p-cymene 229.78
    epichlorohydrin 552.78
    1,1,1-trichloroethane 512.67
    2-aminoethanol 96.41
    morpholine-4-carbaldehyde 572.28
    sulfolane 554.11
    2,2,4-trimethylpentane 55.08
    2-methyltetrahydrofuran 487.83
    n-hexyl acetate 377.52
    isooctane 53.72
    2-(2-butoxyethoxy)ethanol 294.2
    sec-butyl acetate 229.58
    tert-butyl acetate 289.27
    decalin 107.11
    glycerin 97.59
    diglyme 522.86
    acrylic acid 159.42
    isopropyl myristate 206.01
    n-butyric acid 222.49
    acetyl acetate 288.44
    di(2-ethylhexyl) phthalate 184.17
    ethyl propionate 268.48
    nitromethane 291.47
    1,2-diethoxyethane 287.11
    benzonitrile 404.19
    trioctyl phosphate 149.42
    1-bromopropane 333.08
    gamma-valerolactone 698.14
    n-decanol 139.1
    triethyl phosphate 186.98
    4-methyl-2-pentanol 132.81
    propionitrile 254.0
    vinylene carbonate 451.75
    1,1,2-trichlorotrifluoroethane 341.47
    DMS 380.97
    cumene 231.97
    2-octanol 141.63
    2-hexanone 280.61
    octyl acetate 235.66
    limonene 254.07
    1,2-dimethoxyethane 411.12
    ethyl orthosilicate 180.18
    tributyl phosphate 176.31
    diacetone alcohol 238.77
    N,N-dimethylaniline 295.11
    acrylonitrile 289.38
    aniline 308.46
    1,3-propanediol 128.22
    bromobenzene 589.59
    dibromomethane 602.04
    1,1,2,2-tetrachloroethane 663.51
    2-methyl-cyclohexyl acetate 295.61
    tetrabutyl urea 211.27
    diisobutyl methanol 150.98
    2-phenylethanol 308.3
    styrene 326.26
    dioctyl adipate 244.08
    dimethyl sulfate 280.12
    ethyl butyrate 281.78
    methyl lactate 175.22
    butyl lactate 211.0
    diethyl carbonate 232.65
    propanediol butyl ether 201.14
    triethyl orthoformate 231.83
    p-tert-butyltoluene 223.2
    methyl 4-tert-butylbenzoate 338.64
    morpholine 477.8
    tert-butylamine 151.26
    n-dodecanol 116.09
    dimethoxymethane 371.99
    ethylene carbonate 379.27
    cyrene 258.33
    2-ethoxyethyl acetate 338.36
    2-ethylhexyl acetate 331.2
    1,2,4-trichlorobenzene 507.67
    4-methylpyridine 556.18
    dibutyl ether 215.74
    2,6-dimethyl-4-heptanol 150.98
    DEF 324.09
    dimethyl isosorbide 465.93
    tetrachloroethylene 446.16
    eugenol 294.95
    triacetin 376.45
    span 80 243.86
    1,4-butanediol 77.86
    1,1-dichloroethane 473.42
    2-methyl-1-pentanol 149.1
    methyl formate 179.4
    2-methyl-1-butanol 172.33
    n-decane 70.7
    butyronitrile 246.96
    3,7-dimethyl-1-octanol 184.77
    1-chlorooctane 179.52
    1-chlorotetradecane 95.19
    n-nonane 67.0
    undecane 57.01
    tert-butylcyclohexane 94.11
    cyclooctane 88.71
    cyclopentanol 253.27
    tetrahydropyran 513.08
    tert-amyl methyl ether 216.25
    2,5,8-trioxanonane 381.91
    1-hexene 151.45
    2-isopropoxyethanol 184.76
    2,2,2-trifluoroethanol 98.62
    methyl butyrate 300.91

    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
Agarwood 1 Aquilaria agallocha Roxb., fam. Thymelaeaceae 0.6%
Agarwood 2 Aquilaria agallocha Roxb., fam. Thymelaeaceae 0.35%
Agarwood smoke 1 Aquilaria agallocha Roxb., fam. Thymelaeaceae 1.36%
Agarwood smoke 2 Aquilaria agallocha Roxb., fam. Thymelaeaceae 2.75%
Phoebe 1 Phoebe porosa Mez. (syn. Oreodaphne porosa Nees et Mart.), fam. Lauraceae 0.45%